Program PWSCF v.6.1 (svn rev. 13369) starts on 8Oct2017 at 21:37: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 9 Reading input from 7-MoS2.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 Mo 3.097 855.833 S 3.180 193.230 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 130 64 18 57747 20366 3200 Max 132 65 19 57766 20453 3279 Sum 1177 583 163 519805 183905 29011 bravais-lattice index = 4 lattice parameter (alat) = 5.9723 a.u. unit-cell volume = 2929.1526 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 2 number of electrons = 182.00 number of Kohn-Sham states= 109 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 5.972290 celldm(2)= 0.000000 celldm(3)= 15.877737 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 15.877737 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.062981 ) PseudoPot. # 1 for Mo read from file: /marconi/home/userexternal/imuhamma/upf_files/Mo.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: af6cc1ed899806b18f90580208a156e4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /marconi/home/userexternal/imuhamma/upf_files/S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 238fd956e3ba0d7c32318c8b6880ad2d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1151 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06500 S( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( -0.0000000 0.5773503 0.9725826 ) 2 Mo tau( 2) = ( -0.0000000 0.5773503 4.8629129 ) 3 Mo tau( 3) = ( -0.0000000 0.5773503 8.7532433 ) 4 Mo tau( 4) = ( -0.0000000 0.5773503 12.6435736 ) 5 Mo tau( 5) = ( 0.5000000 0.2886751 2.9177478 ) 6 Mo tau( 6) = ( 0.5000000 0.2886751 6.8080781 ) 7 Mo tau( 7) = ( 0.5000000 0.2886751 10.6984084 ) 8 S tau( 8) = ( -0.0000000 0.5773503 2.4158951 ) 9 S tau( 9) = ( -0.0000000 0.5773503 6.3062255 ) 10 S tau( 10) = ( -0.0000000 0.5773503 10.1965558 ) 11 S tau( 11) = ( 0.5000000 0.2886751 0.4707300 ) 12 S tau( 12) = ( 0.5000000 0.2886751 4.3610603 ) 13 S tau( 13) = ( 0.5000000 0.2886751 8.2513906 ) 14 S tau( 14) = ( 0.5000000 0.2886751 12.1417210 ) 15 S tau( 15) = ( -0.0000000 0.5773503 3.4196004 ) 16 S tau( 16) = ( -0.0000000 0.5773503 7.3099307 ) 17 S tau( 17) = ( -0.0000000 0.5773503 11.2002610 ) 18 S tau( 18) = ( 0.5000000 0.2886751 1.4744352 ) 19 S tau( 19) = ( 0.5000000 0.2886751 5.3647655 ) 20 S tau( 20) = ( 0.5000000 0.2886751 9.2550959 ) 21 S tau( 21) = ( 0.5000000 0.2886751 13.1454262 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.1875000 k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1875000 k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.1875000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0937500 k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.1875000 k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.3750000 k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.3750000 k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1875000 k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.1875000 Dense grid: 519805 G-vectors FFT dimensions: ( 45, 45, 675) Smooth grid: 183905 G-vectors FFT dimensions: ( 30, 30, 480) Estimated max dynamical RAM per process > 101.94MB Estimated total allocated dynamical RAM > 3669.92MB Initial potential from superposition of free atoms starting charge 181.99338, renormalised to 182.00000 negative rho (up, down): 8.451E-05 0.000E+00 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 80.3 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 1.7 negative rho (up, down): 9.267E-05 0.000E+00 total cpu time spent up to now is 11.2 secs total energy = -1271.12678095 Ry Harris-Foulkes estimate = -1271.64191389 Ry estimated scf accuracy < 0.77728590 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 3.9 negative rho (up, down): 8.782E-05 0.000E+00 total cpu time spent up to now is 14.9 secs total energy = -1270.88894166 Ry Harris-Foulkes estimate = -1271.76871623 Ry estimated scf accuracy < 2.21622643 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 4.4 negative rho (up, down): 9.082E-05 0.000E+00 total cpu time spent up to now is 18.7 secs total energy = -1271.29608959 Ry Harris-Foulkes estimate = -1271.54711164 Ry estimated scf accuracy < 0.94091166 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 2.9 negative rho (up, down): 9.216E-05 0.000E+00 total cpu time spent up to now is 21.8 secs total energy = -1271.39982178 Ry Harris-Foulkes estimate = -1271.42393443 Ry estimated scf accuracy < 0.06444861 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 8.0 negative rho (up, down): 1.004E-04 0.000E+00 total cpu time spent up to now is 26.0 secs total energy = -1271.40714905 Ry Harris-Foulkes estimate = -1271.43547544 Ry estimated scf accuracy < 0.16951470 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 6.3 negative rho (up, down): 1.019E-04 0.000E+00 total cpu time spent up to now is 29.6 secs total energy = -1271.41998502 Ry Harris-Foulkes estimate = -1271.42107710 Ry estimated scf accuracy < 0.00407080 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 10.4 negative rho (up, down): 1.041E-04 0.000E+00 total cpu time spent up to now is 34.1 secs total energy = -1271.42037869 Ry Harris-Foulkes estimate = -1271.42096805 Ry estimated scf accuracy < 0.00298335 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 8.5 negative rho (up, down): 1.052E-04 0.000E+00 total cpu time spent up to now is 38.3 secs total energy = -1271.42054386 Ry Harris-Foulkes estimate = -1271.42083102 Ry estimated scf accuracy < 0.00135905 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-07, avg # of iterations = 5.0 negative rho (up, down): 1.058E-04 0.000E+00 total cpu time spent up to now is 41.8 secs total energy = -1271.42067775 Ry Harris-Foulkes estimate = -1271.42069328 Ry estimated scf accuracy < 0.00004451 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 5.5 negative rho (up, down): 1.066E-04 0.000E+00 total cpu time spent up to now is 45.7 secs total energy = -1271.42066714 Ry Harris-Foulkes estimate = -1271.42069389 Ry estimated scf accuracy < 0.00014397 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 4.9 negative rho (up, down): 1.067E-04 0.000E+00 total cpu time spent up to now is 49.5 secs total energy = -1271.42069538 Ry Harris-Foulkes estimate = -1271.42070214 Ry estimated scf accuracy < 0.00003319 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.6 negative rho (up, down): 1.069E-04 0.000E+00 total cpu time spent up to now is 52.3 secs total energy = -1271.42069781 Ry Harris-Foulkes estimate = -1271.42069964 Ry estimated scf accuracy < 0.00000850 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 2.9 negative rho (up, down): 1.070E-04 0.000E+00 total cpu time spent up to now is 55.2 secs total energy = -1271.42069812 Ry Harris-Foulkes estimate = -1271.42069944 Ry estimated scf accuracy < 0.00000732 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 2.7 negative rho (up, down): 1.071E-04 0.000E+00 total cpu time spent up to now is 58.0 secs total energy = -1271.42069873 Ry Harris-Foulkes estimate = -1271.42069882 Ry estimated scf accuracy < 0.00000039 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.5 negative rho (up, down): 1.071E-04 0.000E+00 total cpu time spent up to now is 61.2 secs total energy = -1271.42069876 Ry Harris-Foulkes estimate = -1271.42069886 Ry estimated scf accuracy < 0.00000035 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.9 negative rho (up, down): 1.072E-04 0.000E+00 total cpu time spent up to now is 64.1 secs total energy = -1271.42069878 Ry Harris-Foulkes estimate = -1271.42069884 Ry estimated scf accuracy < 0.00000027 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.0 negative rho (up, down): 1.072E-04 0.000E+00 total cpu time spent up to now is 67.0 secs total energy = -1271.42069879 Ry Harris-Foulkes estimate = -1271.42069885 Ry estimated scf accuracy < 0.00000031 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.5 negative rho (up, down): 1.072E-04 0.000E+00 total cpu time spent up to now is 69.9 secs total energy = -1271.42069881 Ry Harris-Foulkes estimate = -1271.42069882 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.9 negative rho (up, down): 1.072E-04 0.000E+00 total cpu time spent up to now is 72.8 secs total energy = -1271.42069882 Ry Harris-Foulkes estimate = -1271.42069882 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-12, avg # of iterations = 2.6 negative rho (up, down): 1.072E-04 0.000E+00 total cpu time spent up to now is 75.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23207 PWs) bands (ev): -52.7507 -52.7506 -52.7506 -52.7505 -52.7504 -52.7484 -52.7483 -26.9025 -26.9024 -26.9024 -26.9023 -26.9023 -26.9002 -26.9002 -26.6680 -26.6680 -26.6680 -26.6680 -26.6679 -26.6679 -26.6679 -26.6679 -26.6679 -26.6679 -26.6650 -26.6650 -26.6650 -26.6650 -6.1560 -6.1265 -6.0806 -6.0229 -5.9613 -5.9065 -5.8697 -5.0011 -4.9346 -4.8446 -4.7488 -4.6612 -4.5922 -4.5485 1.9362 2.0377 2.1959 2.3950 2.6115 2.8127 2.9580 5.2551 5.4786 5.6249 5.6249 5.6272 5.6272 5.6305 5.6305 5.6342 5.6342 5.6375 5.6375 5.6417 5.6417 5.6418 5.6418 5.7962 6.1656 6.5566 6.7018 6.7018 6.7089 6.7089 6.7191 6.7191 6.7304 6.7304 6.7407 6.7407 6.7480 6.7480 6.7515 6.7515 6.9473 7.3246 7.6280 7.9480 8.1988 8.3970 8.5445 8.6453 8.7034 10.8858 10.8858 10.8866 10.8866 10.8894 10.8894 10.8954 10.8954 10.9052 10.9052 10.9177 10.9177 10.9228 10.9228 11.0049 11.0049 11.0344 11.0344 k = 0.0000 0.1443 0.0000 ( 23095 PWs) bands (ev): -52.7446 -52.7446 -52.7445 -52.7444 -52.7444 -52.7423 -52.7423 -26.8909 -26.8909 -26.8908 -26.8907 -26.8907 -26.8886 -26.8886 -26.7270 -26.7270 -26.7269 -26.7269 -26.7268 -26.7240 -26.7240 -26.6815 -26.6814 -26.6814 -26.6813 -26.6813 -26.6785 -26.6784 -5.9220 -5.8933 -5.8485 -5.7920 -5.7312 -5.6767 -5.6400 -4.8835 -4.8197 -4.7345 -4.6448 -4.5637 -4.5002 -4.4602 2.2008 2.2975 2.4495 2.6429 2.8569 3.0606 3.2113 4.8785 5.0516 5.1165 5.1180 5.1270 5.1307 5.1525 5.1526 5.1603 5.3205 5.5500 5.7368 5.8568 5.8597 5.8607 5.8665 5.8731 5.8794 5.8841 5.8852 5.9240 6.3476 6.3563 6.3686 6.3820 6.3940 6.4027 6.4072 6.8000 6.8239 6.8730 6.9607 7.0997 7.2880 7.5161 7.6342 7.8834 8.0276 8.1326 8.2031 8.2464 8.2693 10.5207 10.5403 10.5714 10.6088 10.6423 10.6661 10.6858 10.6867 10.7415 10.7648 10.8005 10.8220 10.8221 10.8256 10.8257 10.8285 10.8286 10.8440 k = 0.0000 0.2887 0.0000 ( 23039 PWs) bands (ev): -52.7302 -52.7302 -52.7301 -52.7300 -52.7300 -52.7279 -52.7279 -26.8673 -26.8672 -26.8672 -26.8671 -26.8671 -26.8642 -26.8642 -26.8630 -26.8629 -26.8629 -26.8628 -26.8627 -26.8607 -26.8607 -26.7138 -26.7137 -26.7137 -26.7136 -26.7136 -26.7108 -26.7107 -5.2961 -5.2708 -5.2310 -5.1801 -5.1241 -5.0723 -5.0368 -4.5693 -4.5137 -4.4431 -4.3719 -4.3094 -4.2616 -4.2320 2.7036 2.7757 2.8895 3.0354 3.1983 3.3542 3.4672 4.1197 4.1552 4.1827 4.1980 4.2138 4.2144 4.4091 4.4096 4.5611 4.6333 4.7058 4.7531 4.7733 4.7765 5.6856 5.6951 5.7091 5.7253 5.7409 5.7528 5.7595 6.4229 6.4337 6.4487 6.4503 6.4647 6.4788 6.4890 6.4943 6.4966 6.5764 6.6886 6.8237 6.9631 7.0804 7.2703 7.3134 7.3493 7.3721 7.3843 7.3885 7.3886 9.9500 10.0221 10.1318 10.2659 10.3527 10.3771 10.4101 10.4141 10.4586 10.5037 10.5419 10.5545 10.5669 10.6902 10.8671 10.9795 11.1025 11.2191 k = 0.0000 0.4330 0.0000 ( 22923 PWs) bands (ev): -52.7157 -52.7157 -52.7156 -52.7156 -52.7155 -52.7135 -52.7134 -27.0045 -27.0045 -27.0044 -27.0044 -27.0044 -27.0014 -27.0014 -26.8348 -26.8348 -26.8347 -26.8346 -26.8346 -26.8326 -26.8325 -26.7459 -26.7458 -26.7458 -26.7457 -26.7457 -26.7428 -26.7428 -4.5308 -4.5136 -4.4862 -4.4504 -4.4091 -4.3678 -4.3377 -4.1882 -4.1469 -4.1015 -4.0598 -4.0254 -4.0005 -3.9857 2.4825 2.5197 2.5770 2.6472 2.7196 2.7810 2.8199 3.3943 3.4161 3.4501 3.4968 3.5584 3.6374 3.7224 3.8779 4.0064 4.1405 4.2674 4.3761 4.4581 4.5085 5.1722 5.1829 5.1986 5.2166 5.2337 5.2468 5.2543 6.0554 6.0921 6.1523 6.2327 6.3258 6.4174 6.4865 6.9417 6.9631 6.9939 7.0186 7.0282 7.0600 7.0734 7.0847 7.0997 7.1373 7.1957 7.2421 7.2747 7.2937 10.3036 10.3169 10.3372 10.3388 10.3617 10.3867 10.3921 10.4078 10.4215 10.4736 10.5748 10.6856 10.7946 10.8830 11.3956 11.4959 11.6394 11.8046 k = 0.0000-0.5774 0.0000 ( 22912 PWs) bands (ev): -52.7098 -52.7097 -52.7096 -52.7096 -52.7095 -52.7075 -52.7074 -27.0606 -27.0606 -27.0605 -27.0605 -27.0604 -27.0575 -27.0574 -26.8231 -26.8231 -26.8230 -26.8230 -26.8229 -26.8209 -26.8209 -26.7591 -26.7590 -26.7590 -26.7589 -26.7589 -26.7561 -26.7560 -4.1322 -4.1224 -4.1070 -4.0870 -4.0636 -4.0383 -4.0146 -3.9844 -3.9603 -3.9387 -3.9206 -3.9069 -3.8981 -3.8939 2.1311 2.1673 2.2225 2.2889 2.3556 2.4108 2.4454 3.0758 3.0900 3.1155 3.1548 3.2090 3.2700 3.3090 3.7155 3.8281 3.9614 4.0934 4.2096 4.2994 4.3556 4.9865 4.9975 5.0137 5.0322 5.0498 5.0633 5.0711 5.9796 6.0080 6.0522 6.1067 6.1630 6.2105 6.2406 7.1160 7.1436 7.1838 7.2291 7.2721 7.3062 7.3274 7.3714 7.3917 7.4180 7.4439 7.4652 7.4794 7.4860 10.4269 10.4321 10.4400 10.4495 10.4590 10.4667 10.4712 10.7843 10.8212 10.8741 10.9335 10.9896 11.0347 11.0634 11.5971 11.6739 11.7977 11.9607 k = 0.1250 0.2165 0.0000 ( 23011 PWs) bands (ev): -52.7344 -52.7343 -52.7343 -52.7342 -52.7342 -52.7321 -52.7321 -26.8712 -26.8711 -26.8711 -26.8710 -26.8709 -26.8689 -26.8689 -26.8200 -26.8200 -26.8199 -26.8199 -26.8199 -26.8170 -26.8169 -26.7109 -26.7109 -26.7108 -26.7108 -26.7107 -26.7079 -26.7079 -5.4906 -5.4641 -5.4224 -5.3693 -5.3112 -5.2582 -5.2221 -4.6663 -4.6078 -4.5322 -4.4548 -4.3861 -4.3332 -4.3002 2.6122 2.6961 2.8289 3.0007 3.1954 3.3872 3.5331 4.4264 4.4565 4.4777 4.4937 4.5099 4.5183 4.5353 4.5629 4.7013 4.8842 5.0471 5.1614 5.2258 5.2553 5.4452 5.4591 5.4826 5.5164 5.5592 5.6019 5.6319 6.1852 6.1907 6.1981 6.2057 6.2123 6.2170 6.2179 6.9744 6.9982 7.0428 7.1124 7.2064 7.3153 7.4248 7.4757 7.5573 7.5880 7.5989 7.6012 7.6020 7.6040 9.8623 9.9277 10.0243 10.1377 10.2541 10.3652 10.4679 10.4850 10.5089 10.5275 10.5463 10.5849 10.5956 10.6259 10.6321 10.8675 10.8694 10.8827 k = 0.1250 0.3608 0.0000 ( 23004 PWs) bands (ev): -52.7200 -52.7200 -52.7199 -52.7198 -52.7198 -52.7177 -52.7177 -26.9444 -26.9443 -26.9443 -26.9442 -26.9442 -26.9413 -26.9412 -26.8431 -26.8430 -26.8430 -26.8429 -26.8429 -26.8408 -26.8408 -26.7575 -26.7574 -26.7574 -26.7573 -26.7573 -26.7544 -26.7544 -4.7822 -4.7615 -4.7287 -4.6862 -4.6379 -4.5914 -4.5586 -4.3085 -4.2609 -4.2050 -4.1513 -4.1059 -4.0721 -4.0516 2.7988 2.8456 2.9180 3.0073 3.1000 3.1784 3.2264 3.7973 3.8173 3.8505 3.8930 3.9417 3.9965 4.0570 4.1338 4.2082 4.2817 4.3522 4.4207 4.4885 4.5514 4.7448 4.8317 4.9368 5.0355 5.1117 5.1595 5.1827 6.1637 6.1704 6.1845 6.2051 6.2271 6.2442 6.2531 6.6905 6.7005 6.7208 6.7524 6.7927 6.8346 6.8671 7.3087 7.3165 7.3248 7.3309 7.3344 7.3368 7.3368 9.7130 9.7900 9.9054 10.0445 10.1908 10.3254 10.4213 10.5680 10.5848 10.6125 10.6491 10.6920 10.7403 10.8175 10.8542 11.0041 11.1279 11.2443 k = 0.1250 0.5052 0.0000 ( 22947 PWs) bands (ev): -52.7098 -52.7097 -52.7097 -52.7096 -52.7096 -52.7075 -52.7075 -27.0302 -27.0302 -27.0302 -27.0301 -27.0301 -27.0271 -27.0271 -26.8232 -26.8231 -26.8231 -26.8230 -26.8230 -26.8209 -26.8209 -26.7908 -26.7908 -26.7907 -26.7907 -26.7907 -26.7878 -26.7878 -4.1559 -4.1451 -4.1281 -4.1057 -4.0793 -4.0505 -4.0238 -3.9857 -3.9569 -3.9302 -3.9074 -3.8896 -3.8775 -3.8710 2.4383 2.4722 2.5239 2.5861 2.6487 2.6996 2.7302 3.1383 3.1445 3.1560 3.1733 3.1959 3.2205 3.2256 3.8612 3.9310 4.0282 4.1398 4.2562 4.3674 4.4557 4.7651 4.8391 4.9209 4.9907 5.0383 5.0619 5.0686 6.0551 6.0566 6.0782 6.0785 6.1028 6.1037 6.2354 6.2359 6.3103 6.3153 6.3286 6.3602 6.4072 6.4451 7.5755 7.5986 7.6294 7.6614 7.6896 7.7106 7.7231 10.2348 10.2710 10.3247 10.3875 10.4497 10.5013 10.5347 10.8271 10.8461 10.8771 10.9190 10.9706 11.0301 11.0861 11.3303 11.4333 11.5623 11.6979 k = 0.2500 0.4330 0.0000 ( 22925 PWs) bands (ev): -52.7098 -52.7097 -52.7097 -52.7096 -52.7096 -52.7075 -52.7074 -26.9883 -26.9882 -26.9882 -26.9881 -26.9881 -26.9852 -26.9851 -26.8342 -26.8341 -26.8341 -26.8340 -26.8340 -26.8311 -26.8311 -26.8232 -26.8232 -26.8231 -26.8230 -26.8230 -26.8210 -26.8209 -4.1782 -4.1665 -4.1478 -4.1232 -4.0941 -4.0622 -4.0335 -3.9858 -3.9531 -3.9219 -3.8949 -3.8733 -3.8583 -3.8498 2.8265 2.8555 2.8989 2.9500 3.0008 3.0443 3.0726 3.1258 3.1516 3.1786 3.2051 3.2286 3.2467 3.2576 4.2730 4.2744 4.3293 4.3308 4.3932 4.4311 4.4936 4.5599 4.6829 4.8166 4.9382 5.0292 5.0802 5.1127 5.1144 5.1607 5.2113 5.2630 5.3083 5.3434 5.3654 6.2237 6.2519 6.3076 6.3873 6.4756 6.5536 6.6063 7.5735 7.5881 7.6089 7.6319 7.6533 7.6698 7.6797 9.9879 10.0502 10.1439 10.2561 10.3723 10.4771 10.5527 10.7390 10.8010 10.8607 10.9035 10.9296 10.9435 11.0377 11.0377 11.1525 11.2060 11.2949 k = 0.2500 0.5774 0.0000 ( 22894 PWs) bands (ev): -52.7055 -52.7055 -52.7054 -52.7054 -52.7053 -52.7033 -52.7032 -26.9928 -26.9927 -26.9927 -26.9926 -26.9926 -26.9897 -26.9896 -26.8796 -26.8795 -26.8795 -26.8794 -26.8794 -26.8765 -26.8765 -26.8149 -26.8149 -26.8149 -26.8148 -26.8147 -26.8127 -26.8127 -3.8728 -3.8686 -3.8621 -3.8540 -3.8448 -3.8359 -3.8141 -3.8082 -3.7999 -3.7917 -3.7847 -3.7795 -3.7738 -3.7737 2.7182 2.7334 2.7567 2.7857 2.8167 2.8449 2.8634 2.9998 3.0345 3.0770 3.1174 3.1480 3.1654 3.1690 4.0500 4.0560 4.0815 4.1338 4.2106 4.2929 4.3439 4.6492 4.6611 4.7288 4.7306 4.8199 4.8279 4.9269 4.9601 5.0297 5.1137 5.1823 5.2294 5.2860 5.3062 5.8888 5.8998 5.9113 5.9886 6.0969 6.1980 6.2674 7.9023 7.9239 7.9556 7.9925 8.0290 8.0594 8.0792 10.0458 10.0550 10.0674 10.0802 10.0909 10.0984 10.1023 10.6694 10.7679 10.9160 11.0926 11.2690 11.4000 11.4197 11.4384 11.4638 11.4672 11.4702 the Fermi energy is 9.0507 ev ! total energy = -1271.42069882 Ry Harris-Foulkes estimate = -1271.42069882 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5206.75731269 Ry hartree contribution = 2665.74400630 Ry xc contribution = -207.95906995 Ry ewald contribution = 1477.94292800 Ry Dispersion Correction = -0.39125048 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations negative rho (up, down): 1.072E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00012595 atom 2 type 1 force = 0.00000000 0.00000000 0.00000853 atom 3 type 1 force = 0.00000000 0.00000000 -0.00000652 atom 4 type 1 force = 0.00000000 0.00000000 -0.00014213 atom 5 type 1 force = 0.00000000 0.00000000 0.00003109 atom 6 type 1 force = 0.00000000 0.00000000 0.00000601 atom 7 type 1 force = 0.00000000 0.00000000 -0.00003839 atom 8 type 2 force = 0.00000000 0.00000000 0.01521170 atom 9 type 2 force = 0.00000000 0.00000000 0.01519561 atom 10 type 2 force = 0.00000000 0.00000000 0.01517882 atom 11 type 2 force = 0.00000000 0.00000000 0.01172196 atom 12 type 2 force = 0.00000000 0.00000000 0.01519959 atom 13 type 2 force = 0.00000000 0.00000000 0.01519138 atom 14 type 2 force = 0.00000000 0.00000000 0.01484824 atom 15 type 2 force = 0.00000000 0.00000000 -0.01517994 atom 16 type 2 force = 0.00000000 0.00000000 -0.01518908 atom 17 type 2 force = 0.00000000 0.00000000 -0.01520984 atom 18 type 2 force = 0.00000000 0.00000000 -0.01484966 atom 19 type 2 force = 0.00000000 0.00000000 -0.01518612 atom 20 type 2 force = 0.00000000 0.00000000 -0.01519710 atom 21 type 2 force = 0.00000000 0.00000000 -0.01172010 Total force = 0.054994 Total SCF correction = 0.000175 Computing stress (Cartesian axis) and pressure negative rho (up, down): 1.072E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.75 0.00008752 0.00000000 0.00000000 12.87 0.00 0.00 0.00000000 0.00008752 0.00000000 0.00 12.87 0.00 0.00000000 0.00000000 -0.00015981 0.00 0.00 -23.51 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -1271.4206988172 Ry new trust radius = 0.0236824406 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 2941.98394 a.u.^3 ( 435.95704 Ang^3 ) density = 4.26789 g/cm^3 CELL_PARAMETERS (alat= 5.97229044) 1.002187890 0.000000000 0.000000000 -0.501093945 0.867920172 0.000000000 0.000000000 0.000000000 15.877736995 ATOMIC_POSITIONS (crystal) Mo 0.333333333 0.666666667 0.061255812 Mo 0.333333333 0.666666667 0.306272509 Mo 0.333333333 0.666666667 0.551290286 Mo 0.333333333 0.666666667 0.796306791 Mo 0.666666667 0.333333333 0.183763779 Mo 0.666666667 0.333333333 0.428781450 Mo 0.666666667 0.333333333 0.673798918 S 0.333333333 0.666666667 0.152316554 S 0.333333333 0.666666667 0.397334320 S 0.333333333 0.666666667 0.642352078 S 0.666666667 0.333333333 0.029770785 S 0.666666667 0.333333333 0.274825394 S 0.666666667 0.333333333 0.519843243 S 0.666666667 0.333333333 0.764857560 S 0.333333333 0.666666667 0.215210684 S 0.333333333 0.666666667 0.460228523 S 0.333333333 0.666666667 0.705246240 S 0.666666667 0.333333333 0.092705199 S 0.666666667 0.333333333 0.337719587 S 0.666666667 0.333333333 0.582737406 S 0.666666667 0.333333333 0.827792009 Writing output data file 7LMoS2.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.106E-04 0.000E+00 extrapolated charge 182.79376, renormalised to 182.00000 total cpu time spent up to now is 96.7 secs per-process dynamical memory: 86.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 12.6 total cpu time spent up to now is 104.5 secs total energy = 810.43859073 Ry Harris-Foulkes estimate = -1255.56693307 Ry estimated scf accuracy < 2281.10455429 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.5 total cpu time spent up to now is 128.9 secs total energy = -1430.26724002 Ry Harris-Foulkes estimate = -16275.92038209 Ry estimated scf accuracy < 91107.73736351 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.2 total cpu time spent up to now is 146.3 secs total energy = -1890.66938391 Ry Harris-Foulkes estimate = -5862.15655869 Ry estimated scf accuracy < 32385.95618411 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 24.3 total cpu time spent up to now is 162.8 secs total energy = -1605.24020307 Ry Harris-Foulkes estimate = -2589.64432166 Ry estimated scf accuracy < 9550.76191326 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 18.1 total cpu time spent up to now is 172.4 secs total energy = -1963.08193105 Ry Harris-Foulkes estimate = -2316.55558480 Ry estimated scf accuracy < 37995.31120262 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 177.3 secs total energy = -1929.77401170 Ry Harris-Foulkes estimate = -2004.84121282 Ry estimated scf accuracy < 33911.82478874 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 181.9 secs total energy = -668.49931714 Ry Harris-Foulkes estimate = -1948.85773931 Ry estimated scf accuracy < 32328.13326150 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.1 total cpu time spent up to now is 191.5 secs total energy = -1131.01356473 Ry Harris-Foulkes estimate = -1667.12395520 Ry estimated scf accuracy < 21860.79093629 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.2 total cpu time spent up to now is 198.9 secs total energy = -1201.11309694 Ry Harris-Foulkes estimate = -1413.55289104 Ry estimated scf accuracy < 22881.07636045 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.8 negative rho (up, down): 1.930E+00 0.000E+00 total cpu time spent up to now is 206.3 secs total energy = 119.33688693 Ry Harris-Foulkes estimate = -1384.54748007 Ry estimated scf accuracy < 4462.82031735 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.6 negative rho (up, down): 2.432E-04 0.000E+00 total cpu time spent up to now is 224.1 secs total energy = -143.60402591 Ry Harris-Foulkes estimate = -8872.48703545 Ry estimated scf accuracy < 95797.53653376 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.5 total cpu time spent up to now is 232.6 secs total energy = -675.26865268 Ry Harris-Foulkes estimate = -2032.12535946 Ry estimated scf accuracy < 59156.52542154 Ry iteration # 13 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 total cpu time spent up to now is 242.0 secs total energy = -1055.46866100 Ry Harris-Foulkes estimate = -1654.02618760 Ry estimated scf accuracy < 22332.80514590 Ry iteration # 14 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 total cpu time spent up to now is 252.0 secs total energy = -1275.97219958 Ry Harris-Foulkes estimate = -1333.06512127 Ry estimated scf accuracy < 2152.11908144 Ry iteration # 15 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.1 total cpu time spent up to now is 257.7 secs total energy = -1294.50165911 Ry Harris-Foulkes estimate = -1307.53249327 Ry estimated scf accuracy < 731.63093681 Ry iteration # 16 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 263.4 secs total energy = -1232.81627797 Ry Harris-Foulkes estimate = -1352.36222472 Ry estimated scf accuracy < 3701.06701549 Ry iteration # 17 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.2 total cpu time spent up to now is 271.3 secs total energy = -1156.11349048 Ry Harris-Foulkes estimate = -1438.08784126 Ry estimated scf accuracy < 8366.51609471 Ry iteration # 18 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 total cpu time spent up to now is 280.0 secs total energy = -1150.88638776 Ry Harris-Foulkes estimate = -1443.24705866 Ry estimated scf accuracy < 17732.01008764 Ry iteration # 19 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 negative rho (up, down): 2.308E-03 0.000E+00 total cpu time spent up to now is 287.0 secs total energy = -1064.98861288 Ry Harris-Foulkes estimate = -1454.68371314 Ry estimated scf accuracy < 29751.24308488 Ry iteration # 20 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.9 total cpu time spent up to now is 295.6 secs total energy = -711.71134813 Ry Harris-Foulkes estimate = -2087.42556025 Ry estimated scf accuracy < 50608.60348309 Ry iteration # 21 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.5 total cpu time spent up to now is 304.2 secs total energy = -766.76353080 Ry Harris-Foulkes estimate = -1537.89010570 Ry estimated scf accuracy < 28460.90970973 Ry iteration # 22 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 total cpu time spent up to now is 311.3 secs total energy = -1221.05906001 Ry Harris-Foulkes estimate = -1340.79531458 Ry estimated scf accuracy < 2740.88643426 Ry iteration # 23 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 total cpu time spent up to now is 317.0 secs total energy = -1208.79353372 Ry Harris-Foulkes estimate = -1416.79000586 Ry estimated scf accuracy < 10671.98459603 Ry iteration # 24 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 total cpu time spent up to now is 323.7 secs total energy = -1242.67272669 Ry Harris-Foulkes estimate = -1305.89263306 Ry estimated scf accuracy < 2700.15922962 Ry iteration # 25 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 330.6 secs total energy = -1165.30280954 Ry Harris-Foulkes estimate = -1416.42239334 Ry estimated scf accuracy < 4571.97643075 Ry iteration # 26 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.7 total cpu time spent up to now is 339.7 secs total energy = -880.37330810 Ry Harris-Foulkes estimate = -1746.03077469 Ry estimated scf accuracy < 39026.30336678 Ry iteration # 27 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.4 total cpu time spent up to now is 347.9 secs total energy = -1167.76123974 Ry Harris-Foulkes estimate = -1449.14392673 Ry estimated scf accuracy < 3443.73060965 Ry iteration # 28 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.3 total cpu time spent up to now is 356.8 secs total energy = -761.26087048 Ry Harris-Foulkes estimate = -1843.63792882 Ry estimated scf accuracy < 65925.89636463 Ry iteration # 29 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.5 total cpu time spent up to now is 366.5 secs total energy = -640.70653207 Ry Harris-Foulkes estimate = -2611.46160638 Ry estimated scf accuracy < 85415.83403680 Ry iteration # 30 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.4 total cpu time spent up to now is 376.0 secs total energy = -803.62201964 Ry Harris-Foulkes estimate = -1797.68141352 Ry estimated scf accuracy < 46731.80027646 Ry iteration # 31 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.4 total cpu time spent up to now is 384.7 secs total energy = -641.82352409 Ry Harris-Foulkes estimate = -1597.42669202 Ry estimated scf accuracy < 45494.71951883 Ry iteration # 32 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.1 total cpu time spent up to now is 394.4 secs total energy = -378.46443239 Ry Harris-Foulkes estimate = -2993.43592526 Ry estimated scf accuracy < 111635.61716057 Ry iteration # 33 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.1 total cpu time spent up to now is 403.6 secs total energy = -844.67146674 Ry Harris-Foulkes estimate = -1549.84427639 Ry estimated scf accuracy < 21607.18011951 Ry iteration # 34 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.2 total cpu time spent up to now is 413.1 secs total energy = -933.97840291 Ry Harris-Foulkes estimate = -2260.60497180 Ry estimated scf accuracy < 27557.89133795 Ry iteration # 35 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 total cpu time spent up to now is 423.3 secs total energy = -596.07990108 Ry Harris-Foulkes estimate = -1689.71396429 Ry estimated scf accuracy < 27894.58205737 Ry iteration # 36 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.1 total cpu time spent up to now is 434.7 secs total energy = -656.28229179 Ry Harris-Foulkes estimate = -5343.72922859 Ry estimated scf accuracy < 86435.57795220 Ry iteration # 37 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 total cpu time spent up to now is 445.5 secs total energy = -844.70400274 Ry Harris-Foulkes estimate = -1933.13737034 Ry estimated scf accuracy < 21067.20413219 Ry iteration # 38 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.2 total cpu time spent up to now is 455.8 secs total energy = -203.97653747 Ry Harris-Foulkes estimate = -2464.23703489 Ry estimated scf accuracy < 96552.52385674 Ry iteration # 39 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.9 total cpu time spent up to now is 466.7 secs total energy = -389.16312571 Ry Harris-Foulkes estimate = -3050.00068958 Ry estimated scf accuracy < 93039.91938586 Ry iteration # 40 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 total cpu time spent up to now is 478.5 secs total energy = -238.69139331 Ry Harris-Foulkes estimate = -2890.16793603 Ry estimated scf accuracy < 80989.72389956 Ry iteration # 41 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.7 total cpu time spent up to now is 488.2 secs total energy = -191.47777767 Ry Harris-Foulkes estimate = -2260.72805813 Ry estimated scf accuracy < 82652.15959424 Ry iteration # 42 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.4 total cpu time spent up to now is 498.1 secs total energy = 500.42081336 Ry Harris-Foulkes estimate = -3473.70403310 Ry estimated scf accuracy < 113093.90545357 Ry iteration # 43 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 total cpu time spent up to now is 510.5 secs total energy = -679.87613197 Ry Harris-Foulkes estimate = -7952.64031315 Ry estimated scf accuracy < 99744.61829394 Ry iteration # 44 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.9 total cpu time spent up to now is 521.0 secs total energy = -1093.94621938 Ry Harris-Foulkes estimate = -1789.97074907 Ry estimated scf accuracy < 8058.87327374 Ry iteration # 45 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 total cpu time spent up to now is 531.5 secs total energy = 198.57960865 Ry Harris-Foulkes estimate = -2632.11899335 Ry estimated scf accuracy < 77714.69985884 Ry iteration # 46 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.4 total cpu time spent up to now is 541.4 secs total energy = -348.38459982 Ry Harris-Foulkes estimate = -3638.27704316 Ry estimated scf accuracy < 83211.02023097 Ry iteration # 47 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.9 total cpu time spent up to now is 554.7 secs total energy = -306.50383943 Ry Harris-Foulkes estimate = -8146.69630929 Ry estimated scf accuracy < 88041.78168621 Ry iteration # 48 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.5 total cpu time spent up to now is 566.9 secs total energy = 9.73548979 Ry Harris-Foulkes estimate = -3495.91572867 Ry estimated scf accuracy < 103165.02788938 Ry iteration # 49 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 total cpu time spent up to now is 578.5 secs total energy = -51.60312544 Ry Harris-Foulkes estimate = -2882.47707650 Ry estimated scf accuracy < 101779.12254633 Ry iteration # 50 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 total cpu time spent up to now is 590.1 secs total energy = -115.70448533 Ry Harris-Foulkes estimate = -3606.85030248 Ry estimated scf accuracy < 77318.35950176 Ry iteration # 51 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 total cpu time spent up to now is 600.8 secs total energy = 422.15095075 Ry Harris-Foulkes estimate = -3109.25641359 Ry estimated scf accuracy < 113252.88482593 Ry iteration # 52 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 total cpu time spent up to now is 611.0 secs total energy = 149.75567153 Ry Harris-Foulkes estimate = -3048.71252955 Ry estimated scf accuracy < 111172.72480951 Ry iteration # 53 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 total cpu time spent up to now is 622.3 secs total energy = -282.39236712 Ry Harris-Foulkes estimate = -3352.24117015 Ry estimated scf accuracy < 93380.20418296 Ry iteration # 54 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 total cpu time spent up to now is 633.6 secs total energy = 347.27159023 Ry Harris-Foulkes estimate = -4352.82903402 Ry estimated scf accuracy < 98062.91953427 Ry iteration # 55 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 total cpu time spent up to now is 644.8 secs total energy = 1361.31577575 Ry Harris-Foulkes estimate = -3808.76608163 Ry estimated scf accuracy < 86045.92234924 Ry iteration # 56 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 4.116E-08 0.000E+00 total cpu time spent up to now is 658.4 secs total energy = -1572.73954492 Ry Harris-Foulkes estimate = -10476.91486930 Ry estimated scf accuracy < 94181.92745462 Ry iteration # 57 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.6 negative rho (up, down): 3.150E-08 0.000E+00 total cpu time spent up to now is 670.7 secs total energy = -985.34933332 Ry Harris-Foulkes estimate = -7081.21046927 Ry estimated scf accuracy < 86397.91512201 Ry iteration # 58 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 8.712E-07 0.000E+00 total cpu time spent up to now is 684.2 secs total energy = -29.81752121 Ry Harris-Foulkes estimate = -3014.58685073 Ry estimated scf accuracy < 80888.79843544 Ry iteration # 59 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.4 negative rho (up, down): 4.894E-06 0.000E+00 total cpu time spent up to now is 696.7 secs total energy = -690.06732771 Ry Harris-Foulkes estimate = -2590.23087113 Ry estimated scf accuracy < 30110.18972984 Ry iteration # 60 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 total cpu time spent up to now is 708.8 secs total energy = -237.35338814 Ry Harris-Foulkes estimate = -3588.24916365 Ry estimated scf accuracy < 75274.71955111 Ry iteration # 61 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 1.266E-05 0.000E+00 total cpu time spent up to now is 720.3 secs total energy = 460.43419392 Ry Harris-Foulkes estimate = -3201.13987274 Ry estimated scf accuracy < 99529.51855904 Ry iteration # 62 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.476E-05 0.000E+00 total cpu time spent up to now is 731.0 secs total energy = 759.39387208 Ry Harris-Foulkes estimate = -2612.86148202 Ry estimated scf accuracy < 63211.97162367 Ry iteration # 63 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.8 negative rho (up, down): 1.694E-05 0.000E+00 total cpu time spent up to now is 744.0 secs total energy = -101.82471786 Ry Harris-Foulkes estimate = -8081.19614528 Ry estimated scf accuracy < 98753.78509686 Ry iteration # 64 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.8 negative rho (up, down): 8.038E-05 0.000E+00 total cpu time spent up to now is 756.5 secs total energy = 34.36542512 Ry Harris-Foulkes estimate = -6763.62503360 Ry estimated scf accuracy < 100178.37327309 Ry iteration # 65 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 5.160E-05 0.000E+00 total cpu time spent up to now is 768.7 secs total energy = 391.96502432 Ry Harris-Foulkes estimate = -5392.07743038 Ry estimated scf accuracy < 88706.37684427 Ry iteration # 66 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.284E-05 0.000E+00 total cpu time spent up to now is 780.6 secs total energy = -1629.24263443 Ry Harris-Foulkes estimate = -5958.31883612 Ry estimated scf accuracy < 86528.33274571 Ry iteration # 67 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.142E-05 0.000E+00 total cpu time spent up to now is 792.7 secs total energy = -752.39933205 Ry Harris-Foulkes estimate = -4092.87112420 Ry estimated scf accuracy < 81120.28024839 Ry iteration # 68 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.3 negative rho (up, down): 6.724E-05 0.000E+00 total cpu time spent up to now is 804.9 secs total energy = 60.22956653 Ry Harris-Foulkes estimate = -3540.05211486 Ry estimated scf accuracy < 93664.78534166 Ry iteration # 69 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.5 negative rho (up, down): 1.554E-04 0.000E+00 total cpu time spent up to now is 817.6 secs total energy = -271.29229887 Ry Harris-Foulkes estimate = -2482.15266365 Ry estimated scf accuracy < 30283.53911625 Ry iteration # 70 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.5 negative rho (up, down): 2.233E-05 0.000E+00 total cpu time spent up to now is 829.8 secs total energy = 294.16152285 Ry Harris-Foulkes estimate = -3614.41573042 Ry estimated scf accuracy < 75565.12001681 Ry iteration # 71 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 4.282E-04 0.000E+00 total cpu time spent up to now is 841.0 secs total energy = 703.51661415 Ry Harris-Foulkes estimate = -5782.68539503 Ry estimated scf accuracy < 116541.52956498 Ry iteration # 72 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.7 negative rho (up, down): 2.311E-04 0.000E+00 total cpu time spent up to now is 850.9 secs total energy = 1522.78091493 Ry Harris-Foulkes estimate = -3078.00622015 Ry estimated scf accuracy < 106421.37337909 Ry iteration # 73 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 1.130E-04 0.000E+00 total cpu time spent up to now is 862.5 secs total energy = -284.50156034 Ry Harris-Foulkes estimate = -4504.84629745 Ry estimated scf accuracy < 92514.97219969 Ry iteration # 74 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.539E-04 0.000E+00 total cpu time spent up to now is 875.0 secs total energy = -576.40519391 Ry Harris-Foulkes estimate = -6478.66159481 Ry estimated scf accuracy < 98689.73849224 Ry iteration # 75 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.1 negative rho (up, down): 2.298E-04 0.000E+00 total cpu time spent up to now is 887.3 secs total energy = -64.71575011 Ry Harris-Foulkes estimate = -5938.38152421 Ry estimated scf accuracy < 89577.25254821 Ry iteration # 76 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 1.786E-04 0.000E+00 total cpu time spent up to now is 899.3 secs total energy = -1378.57067733 Ry Harris-Foulkes estimate = -5624.90361138 Ry estimated scf accuracy < 87990.39105440 Ry iteration # 77 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 1.483E-04 0.000E+00 total cpu time spent up to now is 911.4 secs total energy = -429.14329530 Ry Harris-Foulkes estimate = -3857.89723593 Ry estimated scf accuracy < 79843.16978174 Ry iteration # 78 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.2 negative rho (up, down): 1.393E-04 0.000E+00 total cpu time spent up to now is 923.7 secs total energy = 168.29521480 Ry Harris-Foulkes estimate = -3632.05568830 Ry estimated scf accuracy < 92796.79712981 Ry iteration # 79 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 1.888E-04 0.000E+00 total cpu time spent up to now is 936.0 secs total energy = 521.29956181 Ry Harris-Foulkes estimate = -2914.18875827 Ry estimated scf accuracy < 78687.92386977 Ry iteration # 80 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 1.080E-04 0.000E+00 total cpu time spent up to now is 948.3 secs total energy = 355.59072953 Ry Harris-Foulkes estimate = -3773.49211894 Ry estimated scf accuracy < 75753.04957672 Ry iteration # 81 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 7.066E-04 0.000E+00 total cpu time spent up to now is 959.9 secs total energy = 424.55253722 Ry Harris-Foulkes estimate = -6154.63795710 Ry estimated scf accuracy < 116773.54747112 Ry iteration # 82 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 5.278E-04 0.000E+00 total cpu time spent up to now is 970.3 secs total energy = 1599.26009952 Ry Harris-Foulkes estimate = -4530.40455952 Ry estimated scf accuracy < 114793.04815632 Ry iteration # 83 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.304E-04 0.000E+00 total cpu time spent up to now is 982.6 secs total energy = -489.18850382 Ry Harris-Foulkes estimate = -4738.08261021 Ry estimated scf accuracy < 90773.61643406 Ry iteration # 84 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.219E-04 0.000E+00 total cpu time spent up to now is 994.6 secs total energy = -615.10468913 Ry Harris-Foulkes estimate = -4621.01729424 Ry estimated scf accuracy < 94870.35455025 Ry iteration # 85 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.393E-04 0.000E+00 total cpu time spent up to now is 1006.9 secs total energy = -219.11748062 Ry Harris-Foulkes estimate = -5680.27915919 Ry estimated scf accuracy < 89602.26244759 Ry iteration # 86 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.191E-04 0.000E+00 total cpu time spent up to now is 1018.7 secs total energy = -1395.75154415 Ry Harris-Foulkes estimate = -6337.21757792 Ry estimated scf accuracy < 90214.58012697 Ry iteration # 87 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.5 negative rho (up, down): 2.315E-04 0.000E+00 total cpu time spent up to now is 1030.9 secs total energy = -103.32540834 Ry Harris-Foulkes estimate = -3975.33851399 Ry estimated scf accuracy < 78504.74228795 Ry iteration # 88 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.535E-04 0.000E+00 total cpu time spent up to now is 1043.3 secs total energy = 205.82454232 Ry Harris-Foulkes estimate = -4005.78160592 Ry estimated scf accuracy < 92815.08344166 Ry iteration # 89 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.5 negative rho (up, down): 2.235E-04 0.000E+00 total cpu time spent up to now is 1055.3 secs total energy = 711.41010609 Ry Harris-Foulkes estimate = -3238.38830452 Ry estimated scf accuracy < 89365.30770915 Ry iteration # 90 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.632E-04 0.000E+00 total cpu time spent up to now is 1066.5 secs total energy = 467.08093880 Ry Harris-Foulkes estimate = -3812.64104886 Ry estimated scf accuracy < 76182.64483501 Ry iteration # 91 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 9.616E-04 0.000E+00 total cpu time spent up to now is 1078.1 secs total energy = 90.61230706 Ry Harris-Foulkes estimate = -6971.40246803 Ry estimated scf accuracy < 117600.96820516 Ry iteration # 92 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.248E-04 0.000E+00 total cpu time spent up to now is 1089.0 secs total energy = 1262.60117237 Ry Harris-Foulkes estimate = -5447.10427220 Ry estimated scf accuracy < 115688.54571131 Ry iteration # 93 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 2.993E-04 0.000E+00 total cpu time spent up to now is 1100.4 secs total energy = -348.21396710 Ry Harris-Foulkes estimate = -4183.04726388 Ry estimated scf accuracy < 89508.99581895 Ry iteration # 94 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.672E-04 0.000E+00 total cpu time spent up to now is 1112.4 secs total energy = -362.74083963 Ry Harris-Foulkes estimate = -4027.27379866 Ry estimated scf accuracy < 93239.37165983 Ry iteration # 95 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 4.481E-04 0.000E+00 total cpu time spent up to now is 1124.0 secs total energy = -382.83466272 Ry Harris-Foulkes estimate = -5679.98821099 Ry estimated scf accuracy < 89729.85576376 Ry iteration # 96 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.589E-04 0.000E+00 total cpu time spent up to now is 1135.1 secs total energy = -1304.18545312 Ry Harris-Foulkes estimate = -5842.69303569 Ry estimated scf accuracy < 90057.38388087 Ry iteration # 97 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.138E-04 0.000E+00 total cpu time spent up to now is 1147.5 secs total energy = 44.92847154 Ry Harris-Foulkes estimate = -3748.00447566 Ry estimated scf accuracy < 76730.63297768 Ry iteration # 98 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.241E-04 0.000E+00 total cpu time spent up to now is 1158.8 secs total energy = 146.63220181 Ry Harris-Foulkes estimate = -4080.97112754 Ry estimated scf accuracy < 93267.40147379 Ry iteration # 99 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 2.904E-04 0.000E+00 total cpu time spent up to now is 1169.9 secs total energy = 776.20654845 Ry Harris-Foulkes estimate = -3316.56825319 Ry estimated scf accuracy < 92706.73882363 Ry iteration #100 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 2.181E-04 0.000E+00 total cpu time spent up to now is 1180.5 secs total energy = 402.46299346 Ry Harris-Foulkes estimate = -3802.16513321 Ry estimated scf accuracy < 76466.84586527 Ry iteration #101 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 8.981E-04 0.000E+00 total cpu time spent up to now is 1191.4 secs total energy = -122.75507479 Ry Harris-Foulkes estimate = -6227.59540207 Ry estimated scf accuracy < 116739.58279730 Ry iteration #102 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.468E-04 0.000E+00 total cpu time spent up to now is 1202.4 secs total energy = 1103.00649048 Ry Harris-Foulkes estimate = -5197.10966335 Ry estimated scf accuracy < 115301.83770784 Ry iteration #103 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.485E-04 0.000E+00 total cpu time spent up to now is 1213.6 secs total energy = -153.93183328 Ry Harris-Foulkes estimate = -4694.40852900 Ry estimated scf accuracy < 92414.95794392 Ry iteration #104 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.805E-04 0.000E+00 total cpu time spent up to now is 1225.1 secs total energy = -202.50326541 Ry Harris-Foulkes estimate = -4259.21332237 Ry estimated scf accuracy < 93384.29741140 Ry iteration #105 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.588E-04 0.000E+00 total cpu time spent up to now is 1236.4 secs total energy = -457.87601753 Ry Harris-Foulkes estimate = -5798.71355558 Ry estimated scf accuracy < 89893.12125840 Ry iteration #106 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 4.580E-04 0.000E+00 total cpu time spent up to now is 1247.5 secs total energy = -1265.34417972 Ry Harris-Foulkes estimate = -5862.49879097 Ry estimated scf accuracy < 90079.13839476 Ry iteration #107 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.891E-04 0.000E+00 total cpu time spent up to now is 1259.5 secs total energy = 128.70340428 Ry Harris-Foulkes estimate = -3776.94895424 Ry estimated scf accuracy < 75872.08461296 Ry iteration #108 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.913E-04 0.000E+00 total cpu time spent up to now is 1271.0 secs total energy = 98.37812060 Ry Harris-Foulkes estimate = -3981.14859612 Ry estimated scf accuracy < 94187.03429781 Ry iteration #109 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.007E-04 0.000E+00 total cpu time spent up to now is 1282.0 secs total energy = 796.22283393 Ry Harris-Foulkes estimate = -3360.53827051 Ry estimated scf accuracy < 93340.05257262 Ry iteration #110 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.9 negative rho (up, down): 2.255E-04 0.000E+00 total cpu time spent up to now is 1292.7 secs total energy = 333.67179495 Ry Harris-Foulkes estimate = -4022.93912047 Ry estimated scf accuracy < 77639.85581769 Ry iteration #111 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.687E-04 0.000E+00 total cpu time spent up to now is 1303.6 secs total energy = -75.03363003 Ry Harris-Foulkes estimate = -5235.61204763 Ry estimated scf accuracy < 115650.91620166 Ry iteration #112 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 6.826E-04 0.000E+00 total cpu time spent up to now is 1314.1 secs total energy = 1071.96624380 Ry Harris-Foulkes estimate = -4785.34747874 Ry estimated scf accuracy < 114893.11866876 Ry iteration #113 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.857E-04 0.000E+00 total cpu time spent up to now is 1325.4 secs total energy = -138.69578927 Ry Harris-Foulkes estimate = -5221.13521067 Ry estimated scf accuracy < 94964.12562867 Ry iteration #114 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.818E-04 0.000E+00 total cpu time spent up to now is 1336.7 secs total energy = -140.79729431 Ry Harris-Foulkes estimate = -4617.05898688 Ry estimated scf accuracy < 94101.23142906 Ry iteration #115 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 4.609E-04 0.000E+00 total cpu time spent up to now is 1348.6 secs total energy = -589.76793995 Ry Harris-Foulkes estimate = -6291.48546968 Ry estimated scf accuracy < 90473.18528320 Ry iteration #116 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.971E-04 0.000E+00 total cpu time spent up to now is 1359.7 secs total energy = -1237.36900292 Ry Harris-Foulkes estimate = -5823.73284661 Ry estimated scf accuracy < 89983.48372435 Ry iteration #117 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.701E-04 0.000E+00 total cpu time spent up to now is 1371.5 secs total energy = 123.14939243 Ry Harris-Foulkes estimate = -3788.43990325 Ry estimated scf accuracy < 74809.56261791 Ry iteration #118 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.147E-04 0.000E+00 total cpu time spent up to now is 1383.6 secs total energy = 150.61284961 Ry Harris-Foulkes estimate = -3764.44580573 Ry estimated scf accuracy < 94604.18339378 Ry iteration #119 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.076E-04 0.000E+00 total cpu time spent up to now is 1395.3 secs total energy = 834.26016548 Ry Harris-Foulkes estimate = -3314.42304204 Ry estimated scf accuracy < 93563.94176400 Ry iteration #120 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 2.147E-04 0.000E+00 total cpu time spent up to now is 1406.4 secs total energy = 247.14262973 Ry Harris-Foulkes estimate = -4332.53304389 Ry estimated scf accuracy < 78551.26754779 Ry iteration #121 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.064E-04 0.000E+00 total cpu time spent up to now is 1417.0 secs total energy = 127.57517469 Ry Harris-Foulkes estimate = -4697.98219058 Ry estimated scf accuracy < 115097.42877174 Ry iteration #122 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.1 negative rho (up, down): 6.591E-04 0.000E+00 total cpu time spent up to now is 1427.5 secs total energy = 1089.69072138 Ry Harris-Foulkes estimate = -4553.60583487 Ry estimated scf accuracy < 114726.25139447 Ry iteration #123 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.969E-04 0.000E+00 total cpu time spent up to now is 1438.8 secs total energy = -188.43736828 Ry Harris-Foulkes estimate = -5354.56034747 Ry estimated scf accuracy < 95628.57722890 Ry iteration #124 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.772E-04 0.000E+00 total cpu time spent up to now is 1450.3 secs total energy = -192.63806205 Ry Harris-Foulkes estimate = -4881.97922163 Ry estimated scf accuracy < 94160.41620344 Ry iteration #125 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 4.524E-04 0.000E+00 total cpu time spent up to now is 1462.0 secs total energy = -837.28765388 Ry Harris-Foulkes estimate = -6630.70277898 Ry estimated scf accuracy < 90850.85048726 Ry iteration #126 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.698E-04 0.000E+00 total cpu time spent up to now is 1473.4 secs total energy = -1133.04228014 Ry Harris-Foulkes estimate = -5369.96109975 Ry estimated scf accuracy < 89327.65117498 Ry iteration #127 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 2.658E-04 0.000E+00 total cpu time spent up to now is 1485.1 secs total energy = 157.77413299 Ry Harris-Foulkes estimate = -3781.98703487 Ry estimated scf accuracy < 74602.18581427 Ry iteration #128 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.988E-04 0.000E+00 total cpu time spent up to now is 1496.7 secs total energy = 265.60821825 Ry Harris-Foulkes estimate = -3613.63471528 Ry estimated scf accuracy < 94333.17319853 Ry iteration #129 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 2.838E-04 0.000E+00 total cpu time spent up to now is 1508.2 secs total energy = 831.12639421 Ry Harris-Foulkes estimate = -3343.02688106 Ry estimated scf accuracy < 93245.50506511 Ry iteration #130 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 2.121E-04 0.000E+00 total cpu time spent up to now is 1519.7 secs total energy = 149.66108070 Ry Harris-Foulkes estimate = -4510.60296766 Ry estimated scf accuracy < 78883.10319190 Ry iteration #131 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.119E-04 0.000E+00 total cpu time spent up to now is 1530.5 secs total energy = 337.60157959 Ry Harris-Foulkes estimate = -4647.57588733 Ry estimated scf accuracy < 115080.36430167 Ry iteration #132 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 6.960E-04 0.000E+00 total cpu time spent up to now is 1541.1 secs total energy = 1036.06861197 Ry Harris-Foulkes estimate = -4769.60359214 Ry estimated scf accuracy < 115083.92657744 Ry iteration #133 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.096E-04 0.000E+00 total cpu time spent up to now is 1552.2 secs total energy = -202.40735707 Ry Harris-Foulkes estimate = -5066.97234741 Ry estimated scf accuracy < 95519.51685156 Ry iteration #134 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 3.683E-04 0.000E+00 total cpu time spent up to now is 1564.2 secs total energy = -300.91983952 Ry Harris-Foulkes estimate = -4862.44258383 Ry estimated scf accuracy < 93229.72355817 Ry iteration #135 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.681E-04 0.000E+00 total cpu time spent up to now is 1575.4 secs total energy = -1042.01171071 Ry Harris-Foulkes estimate = -6634.58748845 Ry estimated scf accuracy < 90903.50785819 Ry iteration #136 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.822E-04 0.000E+00 total cpu time spent up to now is 1586.9 secs total energy = -990.56127059 Ry Harris-Foulkes estimate = -5132.75450364 Ry estimated scf accuracy < 88988.77797905 Ry iteration #137 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.788E-04 0.000E+00 total cpu time spent up to now is 1598.7 secs total energy = 191.05806800 Ry Harris-Foulkes estimate = -3775.25976969 Ry estimated scf accuracy < 74593.86460237 Ry iteration #138 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.849E-04 0.000E+00 total cpu time spent up to now is 1610.2 secs total energy = 345.32773943 Ry Harris-Foulkes estimate = -3468.58609050 Ry estimated scf accuracy < 90875.20446954 Ry iteration #139 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 2.724E-04 0.000E+00 total cpu time spent up to now is 1621.3 secs total energy = 687.56520183 Ry Harris-Foulkes estimate = -3462.48038834 Ry estimated scf accuracy < 91081.21553895 Ry iteration #140 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 2.172E-04 0.000E+00 total cpu time spent up to now is 1633.0 secs total energy = 55.84919556 Ry Harris-Foulkes estimate = -4430.37869633 Ry estimated scf accuracy < 78464.92023101 Ry iteration #141 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.264E-04 0.000E+00 total cpu time spent up to now is 1644.5 secs total energy = 495.87261686 Ry Harris-Foulkes estimate = -4688.31204260 Ry estimated scf accuracy < 115084.46799008 Ry iteration #142 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.592E-04 0.000E+00 total cpu time spent up to now is 1655.2 secs total energy = 899.37668102 Ry Harris-Foulkes estimate = -5203.91079767 Ry estimated scf accuracy < 115612.65225374 Ry iteration #143 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.288E-04 0.000E+00 total cpu time spent up to now is 1666.3 secs total energy = -168.17332139 Ry Harris-Foulkes estimate = -4836.76659975 Ry estimated scf accuracy < 95329.33783488 Ry iteration #144 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.638E-04 0.000E+00 total cpu time spent up to now is 1677.9 secs total energy = -400.63686447 Ry Harris-Foulkes estimate = -4741.60956834 Ry estimated scf accuracy < 92125.60168763 Ry iteration #145 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.229E-04 0.000E+00 total cpu time spent up to now is 1688.9 secs total energy = -1106.37356000 Ry Harris-Foulkes estimate = -6232.02545212 Ry estimated scf accuracy < 90366.60413530 Ry iteration #146 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.861E-04 0.000E+00 total cpu time spent up to now is 1700.5 secs total energy = -887.75674447 Ry Harris-Foulkes estimate = -5163.15417104 Ry estimated scf accuracy < 89030.43281297 Ry iteration #147 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.825E-04 0.000E+00 total cpu time spent up to now is 1712.2 secs total energy = 235.70333567 Ry Harris-Foulkes estimate = -3808.99969208 Ry estimated scf accuracy < 75088.68798013 Ry iteration #148 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 3.935E-04 0.000E+00 total cpu time spent up to now is 1723.6 secs total energy = 447.26977205 Ry Harris-Foulkes estimate = -3387.47512194 Ry estimated scf accuracy < 90811.53627998 Ry iteration #149 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 2.620E-04 0.000E+00 total cpu time spent up to now is 1734.5 secs total energy = 601.21498827 Ry Harris-Foulkes estimate = -3617.26414720 Ry estimated scf accuracy < 92772.18968306 Ry iteration #150 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 2.151E-04 0.000E+00 total cpu time spent up to now is 1745.9 secs total energy = -4.83346977 Ry Harris-Foulkes estimate = -4226.02659953 Ry estimated scf accuracy < 77578.42079820 Ry iteration #151 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.0 negative rho (up, down): 6.970E-04 0.000E+00 total cpu time spent up to now is 1756.7 secs total energy = 606.77992859 Ry Harris-Foulkes estimate = -4632.82610334 Ry estimated scf accuracy < 114930.65627983 Ry iteration #152 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 8.027E-04 0.000E+00 total cpu time spent up to now is 1767.6 secs total energy = 719.21917788 Ry Harris-Foulkes estimate = -5541.57251598 Ry estimated scf accuracy < 116010.88970392 Ry iteration #153 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 4.160E-04 0.000E+00 total cpu time spent up to now is 1778.5 secs total energy = -138.32013150 Ry Harris-Foulkes estimate = -4802.75937112 Ry estimated scf accuracy < 95276.42541529 Ry iteration #154 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.540E-04 0.000E+00 total cpu time spent up to now is 1790.1 secs total energy = -414.55532497 Ry Harris-Foulkes estimate = -4568.59167089 Ry estimated scf accuracy < 91711.76327122 Ry iteration #155 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.425E-04 0.000E+00 total cpu time spent up to now is 1800.7 secs total energy = -1051.14577574 Ry Harris-Foulkes estimate = -5993.26262868 Ry estimated scf accuracy < 90211.51484064 Ry iteration #156 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.947E-04 0.000E+00 total cpu time spent up to now is 1812.4 secs total energy = -876.71379241 Ry Harris-Foulkes estimate = -5453.31868954 Ry estimated scf accuracy < 89428.35844866 Ry iteration #157 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.759E-04 0.000E+00 total cpu time spent up to now is 1824.2 secs total energy = 269.69805137 Ry Harris-Foulkes estimate = -3862.72598015 Ry estimated scf accuracy < 75676.43565808 Ry iteration #158 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.889E-04 0.000E+00 total cpu time spent up to now is 1835.7 secs total energy = 512.31908004 Ry Harris-Foulkes estimate = -3365.61545822 Ry estimated scf accuracy < 90882.19480006 Ry iteration #159 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 2.668E-04 0.000E+00 total cpu time spent up to now is 1846.6 secs total energy = 484.39701756 Ry Harris-Foulkes estimate = -3682.79037787 Ry estimated scf accuracy < 92904.78799342 Ry iteration #160 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.983E-04 0.000E+00 total cpu time spent up to now is 1857.8 secs total energy = -9.42888361 Ry Harris-Foulkes estimate = -4071.60088627 Ry estimated scf accuracy < 76744.24868860 Ry iteration #161 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 6.695E-04 0.000E+00 total cpu time spent up to now is 1868.9 secs total energy = 677.19970825 Ry Harris-Foulkes estimate = -4556.60230756 Ry estimated scf accuracy < 114761.11096327 Ry iteration #162 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.9 negative rho (up, down): 7.996E-04 0.000E+00 total cpu time spent up to now is 1879.9 secs total energy = 590.32751893 Ry Harris-Foulkes estimate = -5500.48440887 Ry estimated scf accuracy < 115972.34293658 Ry iteration #163 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.035E-04 0.000E+00 total cpu time spent up to now is 1890.9 secs total energy = -109.64836873 Ry Harris-Foulkes estimate = -4909.49722234 Ry estimated scf accuracy < 95250.99769889 Ry iteration #164 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.555E-04 0.000E+00 total cpu time spent up to now is 1902.3 secs total energy = -396.24099271 Ry Harris-Foulkes estimate = -4619.30977168 Ry estimated scf accuracy < 92346.63810853 Ry iteration #165 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.212E-04 0.000E+00 total cpu time spent up to now is 1913.0 secs total energy = -955.97290890 Ry Harris-Foulkes estimate = -5814.41717482 Ry estimated scf accuracy < 89958.76260195 Ry iteration #166 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.907E-04 0.000E+00 total cpu time spent up to now is 1924.6 secs total energy = -937.55887031 Ry Harris-Foulkes estimate = -5743.79775620 Ry estimated scf accuracy < 89781.83757559 Ry iteration #167 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.704E-04 0.000E+00 total cpu time spent up to now is 1936.7 secs total energy = 272.69675969 Ry Harris-Foulkes estimate = -3943.08724289 Ry estimated scf accuracy < 76020.93798389 Ry iteration #168 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.671E-04 0.000E+00 total cpu time spent up to now is 1948.1 secs total energy = 542.83710309 Ry Harris-Foulkes estimate = -3389.59496997 Ry estimated scf accuracy < 90829.23307946 Ry iteration #169 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 2.838E-04 0.000E+00 total cpu time spent up to now is 1959.2 secs total energy = 425.63860828 Ry Harris-Foulkes estimate = -3664.20309186 Ry estimated scf accuracy < 93195.82275487 Ry iteration #170 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.868E-04 0.000E+00 total cpu time spent up to now is 1970.4 secs total energy = 41.51224327 Ry Harris-Foulkes estimate = -4002.50134685 Ry estimated scf accuracy < 76340.50096812 Ry iteration #171 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 6.740E-04 0.000E+00 total cpu time spent up to now is 1981.7 secs total energy = 711.63830841 Ry Harris-Foulkes estimate = -4577.08849765 Ry estimated scf accuracy < 114779.79766913 Ry iteration #172 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.747E-04 0.000E+00 total cpu time spent up to now is 1992.6 secs total energy = 541.26830982 Ry Harris-Foulkes estimate = -5277.17316843 Ry estimated scf accuracy < 115728.14914935 Ry iteration #173 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 3.928E-04 0.000E+00 total cpu time spent up to now is 2003.6 secs total energy = -105.95257529 Ry Harris-Foulkes estimate = -4954.15144221 Ry estimated scf accuracy < 95050.90958811 Ry iteration #174 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 2015.1 secs total energy = -377.46364766 Ry Harris-Foulkes estimate = -4719.54795984 Ry estimated scf accuracy < 93390.93937905 Ry iteration #175 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 4.093E-04 0.000E+00 total cpu time spent up to now is 2025.9 secs total energy = -868.73069794 Ry Harris-Foulkes estimate = -5784.80780021 Ry estimated scf accuracy < 89902.47716088 Ry iteration #176 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.907E-04 0.000E+00 total cpu time spent up to now is 2037.4 secs total energy = -1024.44870856 Ry Harris-Foulkes estimate = -5905.20067544 Ry estimated scf accuracy < 89962.67003923 Ry iteration #177 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.671E-04 0.000E+00 total cpu time spent up to now is 2049.9 secs total energy = 253.71919702 Ry Harris-Foulkes estimate = -4028.85456123 Ry estimated scf accuracy < 76291.94832937 Ry iteration #178 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.655E-04 0.000E+00 total cpu time spent up to now is 2061.0 secs total energy = 589.70350982 Ry Harris-Foulkes estimate = -3408.33130227 Ry estimated scf accuracy < 93657.21787849 Ry iteration #179 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.053E-04 0.000E+00 total cpu time spent up to now is 2072.4 secs total energy = 423.50139747 Ry Harris-Foulkes estimate = -3591.95021150 Ry estimated scf accuracy < 93530.72238766 Ry iteration #180 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 1.769E-04 0.000E+00 total cpu time spent up to now is 2083.5 secs total energy = 93.46244107 Ry Harris-Foulkes estimate = -3996.91182344 Ry estimated scf accuracy < 76068.29401278 Ry iteration #181 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 6.924E-04 0.000E+00 total cpu time spent up to now is 2094.5 secs total energy = 704.45781476 Ry Harris-Foulkes estimate = -4714.82450174 Ry estimated scf accuracy < 114971.98024515 Ry iteration #182 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.395E-04 0.000E+00 total cpu time spent up to now is 2105.2 secs total energy = 559.63631988 Ry Harris-Foulkes estimate = -4998.44225170 Ry estimated scf accuracy < 115410.61641562 Ry iteration #183 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.741E-04 0.000E+00 total cpu time spent up to now is 2116.3 secs total energy = -90.38756537 Ry Harris-Foulkes estimate = -4856.61374479 Ry estimated scf accuracy < 94621.66552055 Ry iteration #184 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.873E-04 0.000E+00 total cpu time spent up to now is 2127.9 secs total energy = -382.57987066 Ry Harris-Foulkes estimate = -4852.27861198 Ry estimated scf accuracy < 94252.26574745 Ry iteration #185 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.184E-04 0.000E+00 total cpu time spent up to now is 2138.8 secs total energy = -821.82248240 Ry Harris-Foulkes estimate = -5830.28326982 Ry estimated scf accuracy < 89987.89248474 Ry iteration #186 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.988E-04 0.000E+00 total cpu time spent up to now is 2150.3 secs total energy = -1105.76242805 Ry Harris-Foulkes estimate = -5976.71629485 Ry estimated scf accuracy < 90061.73518294 Ry iteration #187 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.688E-04 0.000E+00 total cpu time spent up to now is 2162.9 secs total energy = 221.39576827 Ry Harris-Foulkes estimate = -4101.54912331 Ry estimated scf accuracy < 76539.00173050 Ry iteration #188 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.518E-04 0.000E+00 total cpu time spent up to now is 2174.4 secs total energy = 587.94418708 Ry Harris-Foulkes estimate = -3426.92619485 Ry estimated scf accuracy < 93412.25210821 Ry iteration #189 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.200E-04 0.000E+00 total cpu time spent up to now is 2188.4 secs total energy = 452.64725629 Ry Harris-Foulkes estimate = -3524.45473945 Ry estimated scf accuracy < 93720.05299092 Ry iteration #190 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.729E-04 0.000E+00 total cpu time spent up to now is 2205.0 secs total energy = 124.48411817 Ry Harris-Foulkes estimate = -3997.45119324 Ry estimated scf accuracy < 75861.86642818 Ry iteration #191 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.123E-04 0.000E+00 total cpu time spent up to now is 2217.3 secs total energy = 671.73533124 Ry Harris-Foulkes estimate = -4852.05068387 Ry estimated scf accuracy < 115173.56487343 Ry iteration #192 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.219E-04 0.000E+00 total cpu time spent up to now is 2228.0 secs total energy = 627.62689479 Ry Harris-Foulkes estimate = -4820.36615503 Ry estimated scf accuracy < 115206.69100855 Ry iteration #193 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.669E-04 0.000E+00 total cpu time spent up to now is 2239.9 secs total energy = -63.39371797 Ry Harris-Foulkes estimate = -4770.70806152 Ry estimated scf accuracy < 94249.22902634 Ry iteration #194 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.963E-04 0.000E+00 total cpu time spent up to now is 2251.6 secs total energy = -416.51233007 Ry Harris-Foulkes estimate = -4930.75328759 Ry estimated scf accuracy < 94563.80737551 Ry iteration #195 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.139E-04 0.000E+00 total cpu time spent up to now is 2262.5 secs total energy = -788.90241074 Ry Harris-Foulkes estimate = -5759.97943300 Ry estimated scf accuracy < 89888.83798924 Ry iteration #196 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.117E-04 0.000E+00 total cpu time spent up to now is 2274.1 secs total energy = -1177.06680395 Ry Harris-Foulkes estimate = -6037.33808921 Ry estimated scf accuracy < 90140.90873807 Ry iteration #197 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 2.741E-04 0.000E+00 total cpu time spent up to now is 2286.8 secs total energy = 182.02727671 Ry Harris-Foulkes estimate = -4164.43028196 Ry estimated scf accuracy < 76760.25184884 Ry iteration #198 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.464E-04 0.000E+00 total cpu time spent up to now is 2298.1 secs total energy = 585.69098613 Ry Harris-Foulkes estimate = -3436.15342753 Ry estimated scf accuracy < 93246.65425242 Ry iteration #199 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.193E-04 0.000E+00 total cpu time spent up to now is 2309.4 secs total energy = 484.60037364 Ry Harris-Foulkes estimate = -3492.23883375 Ry estimated scf accuracy < 93705.85462734 Ry iteration #200 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 1.723E-04 0.000E+00 total cpu time spent up to now is 2320.5 secs total energy = 143.04786332 Ry Harris-Foulkes estimate = -3985.65551993 Ry estimated scf accuracy < 75755.72616259 Ry iteration #201 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.304E-04 0.000E+00 total cpu time spent up to now is 2331.7 secs total energy = 636.20043781 Ry Harris-Foulkes estimate = -4942.75091932 Ry estimated scf accuracy < 115299.28859294 Ry iteration #202 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.205E-04 0.000E+00 total cpu time spent up to now is 2342.5 secs total energy = 695.90235400 Ry Harris-Foulkes estimate = -4794.91414212 Ry estimated scf accuracy < 115170.89104440 Ry iteration #203 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.623E-04 0.000E+00 total cpu time spent up to now is 2353.6 secs total energy = -47.98354795 Ry Harris-Foulkes estimate = -4721.95039600 Ry estimated scf accuracy < 93918.47600855 Ry iteration #204 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 4.005E-04 0.000E+00 total cpu time spent up to now is 2365.3 secs total energy = -431.45857233 Ry Harris-Foulkes estimate = -4888.58426762 Ry estimated scf accuracy < 94597.94466250 Ry iteration #205 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.151E-04 0.000E+00 total cpu time spent up to now is 2376.4 secs total energy = -756.86323007 Ry Harris-Foulkes estimate = -5712.40232228 Ry estimated scf accuracy < 89826.32383391 Ry iteration #206 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.248E-04 0.000E+00 total cpu time spent up to now is 2387.6 secs total energy = -1240.46420339 Ry Harris-Foulkes estimate = -6087.86062614 Ry estimated scf accuracy < 90205.37895753 Ry iteration #207 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.798E-04 0.000E+00 total cpu time spent up to now is 2399.7 secs total energy = 144.58133124 Ry Harris-Foulkes estimate = -4192.21753824 Ry estimated scf accuracy < 76861.49076831 Ry iteration #208 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.462E-04 0.000E+00 total cpu time spent up to now is 2411.1 secs total energy = 580.81917758 Ry Harris-Foulkes estimate = -3456.58737368 Ry estimated scf accuracy < 93199.07894680 Ry iteration #209 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.159E-04 0.000E+00 total cpu time spent up to now is 2422.5 secs total energy = 513.95971461 Ry Harris-Foulkes estimate = -3463.78852981 Ry estimated scf accuracy < 93631.07006271 Ry iteration #210 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.742E-04 0.000E+00 total cpu time spent up to now is 2433.6 secs total energy = 158.08534861 Ry Harris-Foulkes estimate = -3981.46451475 Ry estimated scf accuracy < 75769.21002443 Ry iteration #211 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.395E-04 0.000E+00 total cpu time spent up to now is 2444.7 secs total energy = 599.33406270 Ry Harris-Foulkes estimate = -5006.96234380 Ry estimated scf accuracy < 115379.67165189 Ry iteration #212 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.233E-04 0.000E+00 total cpu time spent up to now is 2455.3 secs total energy = 750.09089157 Ry Harris-Foulkes estimate = -4802.79718124 Ry estimated scf accuracy < 115165.05785378 Ry iteration #213 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.576E-04 0.000E+00 total cpu time spent up to now is 2466.5 secs total energy = -39.62083584 Ry Harris-Foulkes estimate = -4720.28254484 Ry estimated scf accuracy < 93673.45528971 Ry iteration #214 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 4.017E-04 0.000E+00 total cpu time spent up to now is 2478.2 secs total energy = -424.22488225 Ry Harris-Foulkes estimate = -4830.43266073 Ry estimated scf accuracy < 94551.07459048 Ry iteration #215 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.174E-04 0.000E+00 total cpu time spent up to now is 2489.2 secs total energy = -733.00407338 Ry Harris-Foulkes estimate = -5710.05583117 Ry estimated scf accuracy < 89820.96442756 Ry iteration #216 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.319E-04 0.000E+00 total cpu time spent up to now is 2500.3 secs total energy = -1289.36945972 Ry Harris-Foulkes estimate = -6098.53889518 Ry estimated scf accuracy < 90230.24701863 Ry iteration #217 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.818E-04 0.000E+00 total cpu time spent up to now is 2512.5 secs total energy = 114.19925064 Ry Harris-Foulkes estimate = -4187.85948619 Ry estimated scf accuracy < 76816.74900366 Ry iteration #218 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.487E-04 0.000E+00 total cpu time spent up to now is 2523.7 secs total energy = 569.06829111 Ry Harris-Foulkes estimate = -3487.06169527 Ry estimated scf accuracy < 93200.59718552 Ry iteration #219 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.140E-04 0.000E+00 total cpu time spent up to now is 2535.2 secs total energy = 543.49208572 Ry Harris-Foulkes estimate = -3441.19009907 Ry estimated scf accuracy < 93570.73053424 Ry iteration #220 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 1.784E-04 0.000E+00 total cpu time spent up to now is 2546.2 secs total energy = 166.20014097 Ry Harris-Foulkes estimate = -3997.53454639 Ry estimated scf accuracy < 75877.50327502 Ry iteration #221 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.483E-04 0.000E+00 total cpu time spent up to now is 2557.3 secs total energy = 564.31529661 Ry Harris-Foulkes estimate = -5039.09500049 Ry estimated scf accuracy < 115422.51976782 Ry iteration #222 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.234E-04 0.000E+00 total cpu time spent up to now is 2568.0 secs total energy = 791.05943249 Ry Harris-Foulkes estimate = -4803.41318625 Ry estimated scf accuracy < 115150.46905464 Ry iteration #223 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.563E-04 0.000E+00 total cpu time spent up to now is 2579.7 secs total energy = -34.38546848 Ry Harris-Foulkes estimate = -4736.98278125 Ry estimated scf accuracy < 93564.98031839 Ry iteration #224 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 4.006E-04 0.000E+00 total cpu time spent up to now is 2591.4 secs total energy = -405.08298894 Ry Harris-Foulkes estimate = -4793.88914451 Ry estimated scf accuracy < 94494.92861439 Ry iteration #225 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.209E-04 0.000E+00 total cpu time spent up to now is 2602.4 secs total energy = -725.83493339 Ry Harris-Foulkes estimate = -5754.37299866 Ry estimated scf accuracy < 89867.98842934 Ry iteration #226 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.336E-04 0.000E+00 total cpu time spent up to now is 2613.6 secs total energy = -1317.42437768 Ry Harris-Foulkes estimate = -6065.14159687 Ry estimated scf accuracy < 90206.81758644 Ry iteration #227 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.815E-04 0.000E+00 total cpu time spent up to now is 2625.8 secs total energy = 92.47936503 Ry Harris-Foulkes estimate = -4160.13384435 Ry estimated scf accuracy < 76653.43200585 Ry iteration #228 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.487E-04 0.000E+00 total cpu time spent up to now is 2637.1 secs total energy = 555.57145214 Ry Harris-Foulkes estimate = -3509.07418753 Ry estimated scf accuracy < 93228.27007295 Ry iteration #229 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.113E-04 0.000E+00 total cpu time spent up to now is 2648.5 secs total energy = 572.04452295 Ry Harris-Foulkes estimate = -3425.19371652 Ry estimated scf accuracy < 93527.16792165 Ry iteration #230 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.808E-04 0.000E+00 total cpu time spent up to now is 2659.7 secs total energy = 166.11665227 Ry Harris-Foulkes estimate = -4034.15170757 Ry estimated scf accuracy < 76070.79562954 Ry iteration #231 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.507E-04 0.000E+00 total cpu time spent up to now is 2670.9 secs total energy = 535.42246086 Ry Harris-Foulkes estimate = -5051.88470044 Ry estimated scf accuracy < 115441.70737293 Ry iteration #232 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 7.213E-04 0.000E+00 total cpu time spent up to now is 2681.4 secs total energy = 821.31595687 Ry Harris-Foulkes estimate = -4797.29427774 Ry estimated scf accuracy < 115133.94234141 Ry iteration #233 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.572E-04 0.000E+00 total cpu time spent up to now is 2692.6 secs total energy = -29.26292132 Ry Harris-Foulkes estimate = -4749.04078379 Ry estimated scf accuracy < 93575.44837159 Ry iteration #234 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.986E-04 0.000E+00 total cpu time spent up to now is 2704.2 secs total energy = -385.54382013 Ry Harris-Foulkes estimate = -4780.68613172 Ry estimated scf accuracy < 94429.40916898 Ry iteration #235 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.257E-04 0.000E+00 total cpu time spent up to now is 2715.4 secs total energy = -740.71242472 Ry Harris-Foulkes estimate = -5835.72678135 Ry estimated scf accuracy < 89956.03493143 Ry iteration #236 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.323E-04 0.000E+00 total cpu time spent up to now is 2726.5 secs total energy = -1321.45310326 Ry Harris-Foulkes estimate = -5995.79867279 Ry estimated scf accuracy < 90142.71297895 Ry iteration #237 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.816E-04 0.000E+00 total cpu time spent up to now is 2738.6 secs total energy = 81.72760026 Ry Harris-Foulkes estimate = -4120.85033428 Ry estimated scf accuracy < 76441.23182029 Ry iteration #238 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.541E-04 0.000E+00 total cpu time spent up to now is 2750.0 secs total energy = 544.35490321 Ry Harris-Foulkes estimate = -3517.12807977 Ry estimated scf accuracy < 93264.01204622 Ry iteration #239 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.097E-04 0.000E+00 total cpu time spent up to now is 2761.3 secs total energy = 597.20707545 Ry Harris-Foulkes estimate = -3417.06489621 Ry estimated scf accuracy < 93493.20631248 Ry iteration #240 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 1.856E-04 0.000E+00 total cpu time spent up to now is 2772.5 secs total energy = 154.49021520 Ry Harris-Foulkes estimate = -4081.38379585 Ry estimated scf accuracy < 76293.42112373 Ry iteration #241 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.518E-04 0.000E+00 total cpu time spent up to now is 2783.4 secs total energy = 518.74603399 Ry Harris-Foulkes estimate = -5036.87666854 Ry estimated scf accuracy < 115429.73616373 Ry iteration #242 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 7.230E-04 0.000E+00 total cpu time spent up to now is 2794.0 secs total energy = 841.31850397 Ry Harris-Foulkes estimate = -4804.29082520 Ry estimated scf accuracy < 115137.18577546 Ry iteration #243 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.622E-04 0.000E+00 total cpu time spent up to now is 2805.4 secs total energy = -22.05764352 Ry Harris-Foulkes estimate = -4753.76905834 Ry estimated scf accuracy < 93683.68635119 Ry iteration #244 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.976E-04 0.000E+00 total cpu time spent up to now is 2817.0 secs total energy = -373.01395395 Ry Harris-Foulkes estimate = -4781.52987055 Ry estimated scf accuracy < 94339.54876319 Ry iteration #245 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.345E-04 0.000E+00 total cpu time spent up to now is 2828.1 secs total energy = -775.05327143 Ry Harris-Foulkes estimate = -5925.73988409 Ry estimated scf accuracy < 90048.75987062 Ry iteration #246 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.304E-04 0.000E+00 total cpu time spent up to now is 2839.8 secs total energy = -1303.66429201 Ry Harris-Foulkes estimate = -5913.03045242 Ry estimated scf accuracy < 90064.17613516 Ry iteration #247 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.814E-04 0.000E+00 total cpu time spent up to now is 2852.0 secs total energy = 81.46000621 Ry Harris-Foulkes estimate = -4082.41343355 Ry estimated scf accuracy < 76246.32931904 Ry iteration #248 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.594E-04 0.000E+00 total cpu time spent up to now is 2863.5 secs total energy = 540.91493899 Ry Harris-Foulkes estimate = -3509.98384179 Ry estimated scf accuracy < 93320.04128708 Ry iteration #249 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.076E-04 0.000E+00 total cpu time spent up to now is 2874.8 secs total energy = 612.00609175 Ry Harris-Foulkes estimate = -3419.23109393 Ry estimated scf accuracy < 93428.48412507 Ry iteration #250 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 1.892E-04 0.000E+00 total cpu time spent up to now is 2885.8 secs total energy = 132.04708513 Ry Harris-Foulkes estimate = -4125.53851699 Ry estimated scf accuracy < 76470.08113891 Ry iteration #251 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.501E-04 0.000E+00 total cpu time spent up to now is 2897.0 secs total energy = 517.62457985 Ry Harris-Foulkes estimate = -4996.66097265 Ry estimated scf accuracy < 115388.47038608 Ry iteration #252 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.289E-04 0.000E+00 total cpu time spent up to now is 2907.7 secs total energy = 849.80333484 Ry Harris-Foulkes estimate = -4830.12463944 Ry estimated scf accuracy < 115169.25641552 Ry iteration #253 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.712E-04 0.000E+00 total cpu time spent up to now is 2918.7 secs total energy = -14.19530697 Ry Harris-Foulkes estimate = -4758.66208181 Ry estimated scf accuracy < 93866.99459336 Ry iteration #254 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.972E-04 0.000E+00 total cpu time spent up to now is 2930.3 secs total energy = -368.62632850 Ry Harris-Foulkes estimate = -4778.64770236 Ry estimated scf accuracy < 94206.33390905 Ry iteration #255 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.425E-04 0.000E+00 total cpu time spent up to now is 2941.5 secs total energy = -817.72991410 Ry Harris-Foulkes estimate = -5990.23629811 Ry estimated scf accuracy < 90116.06088932 Ry iteration #256 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.287E-04 0.000E+00 total cpu time spent up to now is 2952.5 secs total energy = -1272.75335786 Ry Harris-Foulkes estimate = -5843.95611396 Ry estimated scf accuracy < 89994.77378716 Ry iteration #257 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.832E-04 0.000E+00 total cpu time spent up to now is 2965.0 secs total energy = 89.24345982 Ry Harris-Foulkes estimate = -4056.55557653 Ry estimated scf accuracy < 76127.60653818 Ry iteration #258 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.674E-04 0.000E+00 total cpu time spent up to now is 2976.5 secs total energy = 546.35102520 Ry Harris-Foulkes estimate = -3491.01310154 Ry estimated scf accuracy < 93393.77326792 Ry iteration #259 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.064E-04 0.000E+00 total cpu time spent up to now is 2987.7 secs total energy = 615.18474992 Ry Harris-Foulkes estimate = -3430.49651590 Ry estimated scf accuracy < 93351.51458935 Ry iteration #260 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.926E-04 0.000E+00 total cpu time spent up to now is 2998.9 secs total energy = 104.48416291 Ry Harris-Foulkes estimate = -4153.93535595 Ry estimated scf accuracy < 76565.45095825 Ry iteration #261 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.409E-04 0.000E+00 total cpu time spent up to now is 3009.9 secs total energy = 531.66305123 Ry Harris-Foulkes estimate = -4938.08845641 Ry estimated scf accuracy < 115317.16265477 Ry iteration #262 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.329E-04 0.000E+00 total cpu time spent up to now is 3020.6 secs total energy = 845.31269376 Ry Harris-Foulkes estimate = -4877.60959408 Ry estimated scf accuracy < 115225.28329871 Ry iteration #263 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.744E-04 0.000E+00 total cpu time spent up to now is 3031.8 secs total energy = -9.60016836 Ry Harris-Foulkes estimate = -4770.02916482 Ry estimated scf accuracy < 94068.06944211 Ry iteration #264 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.909E-04 0.000E+00 total cpu time spent up to now is 3043.5 secs total energy = -369.64734378 Ry Harris-Foulkes estimate = -4765.48386728 Ry estimated scf accuracy < 94034.88785992 Ry iteration #265 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.448E-04 0.000E+00 total cpu time spent up to now is 3054.5 secs total energy = -854.99705145 Ry Harris-Foulkes estimate = -6011.30423358 Ry estimated scf accuracy < 90140.48005750 Ry iteration #266 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.203E-04 0.000E+00 total cpu time spent up to now is 3065.7 secs total energy = -1240.80679938 Ry Harris-Foulkes estimate = -5809.65336392 Ry estimated scf accuracy < 89953.11644102 Ry iteration #267 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.791E-04 0.000E+00 total cpu time spent up to now is 3078.3 secs total energy = 99.46703324 Ry Harris-Foulkes estimate = -4049.63137360 Ry estimated scf accuracy < 76096.50440968 Ry iteration #268 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.677E-04 0.000E+00 total cpu time spent up to now is 3089.7 secs total energy = 558.25083612 Ry Harris-Foulkes estimate = -3466.78719789 Ry estimated scf accuracy < 93451.70574564 Ry iteration #269 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.003E-04 0.000E+00 total cpu time spent up to now is 3100.9 secs total energy = 607.42873674 Ry Harris-Foulkes estimate = -3447.86153543 Ry estimated scf accuracy < 93290.22474408 Ry iteration #270 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.912E-04 0.000E+00 total cpu time spent up to now is 3112.2 secs total energy = 80.16185492 Ry Harris-Foulkes estimate = -4158.21460709 Ry estimated scf accuracy < 76567.46768350 Ry iteration #271 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.349E-04 0.000E+00 total cpu time spent up to now is 3123.2 secs total energy = 555.29252590 Ry Harris-Foulkes estimate = -4884.46023659 Ry estimated scf accuracy < 115257.21538128 Ry iteration #272 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.409E-04 0.000E+00 total cpu time spent up to now is 3134.0 secs total energy = 828.78410567 Ry Harris-Foulkes estimate = -4930.83431216 Ry estimated scf accuracy < 115298.88178161 Ry iteration #273 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 3.799E-04 0.000E+00 total cpu time spent up to now is 3145.0 secs total energy = -9.78269819 Ry Harris-Foulkes estimate = -4780.06928674 Ry estimated scf accuracy < 94196.37809573 Ry iteration #274 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.897E-04 0.000E+00 total cpu time spent up to now is 3156.7 secs total energy = -371.87639789 Ry Harris-Foulkes estimate = -4748.51145426 Ry estimated scf accuracy < 93875.31237852 Ry iteration #275 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.494E-04 0.000E+00 total cpu time spent up to now is 3167.7 secs total energy = -877.60738826 Ry Harris-Foulkes estimate = -5994.59195174 Ry estimated scf accuracy < 90130.57476270 Ry iteration #276 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.203E-04 0.000E+00 total cpu time spent up to now is 3179.9 secs total energy = -1217.33713137 Ry Harris-Foulkes estimate = -5809.99517734 Ry estimated scf accuracy < 89946.47105336 Ry iteration #277 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.808E-04 0.000E+00 total cpu time spent up to now is 3192.2 secs total energy = 108.25159230 Ry Harris-Foulkes estimate = -4055.09634576 Ry estimated scf accuracy < 76125.95075804 Ry iteration #278 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.720E-04 0.000E+00 total cpu time spent up to now is 3203.6 secs total energy = 571.35968556 Ry Harris-Foulkes estimate = -3447.57526606 Ry estimated scf accuracy < 93473.92508228 Ry iteration #279 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 2.992E-04 0.000E+00 total cpu time spent up to now is 3214.7 secs total energy = 593.13992066 Ry Harris-Foulkes estimate = -3464.99065785 Ry estimated scf accuracy < 93260.87046569 Ry iteration #280 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.902E-04 0.000E+00 total cpu time spent up to now is 3226.0 secs total energy = 65.14399690 Ry Harris-Foulkes estimate = -4145.59884499 Ry estimated scf accuracy < 76510.16660247 Ry iteration #281 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.270E-04 0.000E+00 total cpu time spent up to now is 3237.0 secs total energy = 579.61877583 Ry Harris-Foulkes estimate = -4850.09834556 Ry estimated scf accuracy < 115206.75179983 Ry iteration #282 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.440E-04 0.000E+00 total cpu time spent up to now is 3247.7 secs total energy = 805.86583605 Ry Harris-Foulkes estimate = -4965.82884251 Ry estimated scf accuracy < 115340.68005539 Ry iteration #283 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.785E-04 0.000E+00 total cpu time spent up to now is 3258.9 secs total energy = -11.97553052 Ry Harris-Foulkes estimate = -4786.40878125 Ry estimated scf accuracy < 94252.60754437 Ry iteration #284 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.859E-04 0.000E+00 total cpu time spent up to now is 3270.6 secs total energy = -372.10541078 Ry Harris-Foulkes estimate = -4738.21240748 Ry estimated scf accuracy < 93798.31837455 Ry iteration #285 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.466E-04 0.000E+00 total cpu time spent up to now is 3281.6 secs total energy = -884.33202755 Ry Harris-Foulkes estimate = -5963.02375331 Ry estimated scf accuracy < 90105.86840279 Ry iteration #286 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.178E-04 0.000E+00 total cpu time spent up to now is 3292.9 secs total energy = -1206.37830139 Ry Harris-Foulkes estimate = -5833.57059646 Ry estimated scf accuracy < 89963.67227675 Ry iteration #287 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.787E-04 0.000E+00 total cpu time spent up to now is 3305.2 secs total energy = 114.18117967 Ry Harris-Foulkes estimate = -4067.37121147 Ry estimated scf accuracy < 76192.76961292 Ry iteration #288 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.701E-04 0.000E+00 total cpu time spent up to now is 3316.6 secs total energy = 582.12682803 Ry Harris-Foulkes estimate = -3438.44781068 Ry estimated scf accuracy < 93472.85095027 Ry iteration #289 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 2.995E-04 0.000E+00 total cpu time spent up to now is 3327.8 secs total energy = 578.74422374 Ry Harris-Foulkes estimate = -3475.47922845 Ry estimated scf accuracy < 93270.15596009 Ry iteration #290 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.883E-04 0.000E+00 total cpu time spent up to now is 3339.1 secs total energy = 60.32879013 Ry Harris-Foulkes estimate = -4126.32293922 Ry estimated scf accuracy < 76426.66583811 Ry iteration #291 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.258E-04 0.000E+00 total cpu time spent up to now is 3350.1 secs total energy = 598.63088347 Ry Harris-Foulkes estimate = -4837.50006479 Ry estimated scf accuracy < 115188.51238121 Ry iteration #292 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.464E-04 0.000E+00 total cpu time spent up to now is 3360.8 secs total energy = 784.99526700 Ry Harris-Foulkes estimate = -4976.18270361 Ry estimated scf accuracy < 115356.73890057 Ry iteration #293 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.788E-04 0.000E+00 total cpu time spent up to now is 3372.0 secs total energy = -14.12107081 Ry Harris-Foulkes estimate = -4788.68428797 Ry estimated scf accuracy < 94255.62164093 Ry iteration #294 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.863E-04 0.000E+00 total cpu time spent up to now is 3383.8 secs total energy = -370.80301891 Ry Harris-Foulkes estimate = -4738.77224649 Ry estimated scf accuracy < 93811.81917537 Ry iteration #295 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.460E-04 0.000E+00 total cpu time spent up to now is 3394.7 secs total energy = -878.79884649 Ry Harris-Foulkes estimate = -5929.68813759 Ry estimated scf accuracy < 90075.36657711 Ry iteration #296 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.188E-04 0.000E+00 total cpu time spent up to now is 3405.9 secs total energy = -1207.21504981 Ry Harris-Foulkes estimate = -5868.82285830 Ry estimated scf accuracy < 89996.14520928 Ry iteration #297 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.786E-04 0.000E+00 total cpu time spent up to now is 3418.4 secs total energy = 115.99997122 Ry Harris-Foulkes estimate = -4083.55267875 Ry estimated scf accuracy < 76270.86971449 Ry iteration #298 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.668E-04 0.000E+00 total cpu time spent up to now is 3429.8 secs total energy = 589.15638178 Ry Harris-Foulkes estimate = -3435.79770813 Ry estimated scf accuracy < 93448.58782406 Ry iteration #299 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 2.994E-04 0.000E+00 total cpu time spent up to now is 3441.4 secs total energy = 568.44487696 Ry Harris-Foulkes estimate = -3478.17858206 Ry estimated scf accuracy < 93303.50973076 Ry iteration #300 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.850E-04 0.000E+00 total cpu time spent up to now is 3452.7 secs total energy = 63.97519011 Ry Harris-Foulkes estimate = -4108.95305011 Ry estimated scf accuracy < 76349.60882367 Ry iteration #301 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.256E-04 0.000E+00 total cpu time spent up to now is 3463.8 secs total energy = 608.84117849 Ry Harris-Foulkes estimate = -4847.35670274 Ry estimated scf accuracy < 115194.60114334 Ry iteration #302 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 7.446E-04 0.000E+00 total cpu time spent up to now is 3474.4 secs total energy = 771.36382452 Ry Harris-Foulkes estimate = -4963.32603874 Ry estimated scf accuracy < 115342.45670819 Ry iteration #303 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.766E-04 0.000E+00 total cpu time spent up to now is 3485.5 secs total energy = -15.21333771 Ry Harris-Foulkes estimate = -4783.61731422 Ry estimated scf accuracy < 94213.00936000 Ry iteration #304 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.874E-04 0.000E+00 total cpu time spent up to now is 3497.4 secs total energy = -369.15581729 Ry Harris-Foulkes estimate = -4747.38156095 Ry estimated scf accuracy < 93888.18259116 Ry iteration #305 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.404E-04 0.000E+00 total cpu time spent up to now is 3508.4 secs total energy = -867.08138830 Ry Harris-Foulkes estimate = -5905.28399892 Ry estimated scf accuracy < 90052.15882785 Ry iteration #306 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.207E-04 0.000E+00 total cpu time spent up to now is 3519.6 secs total energy = -1216.33642152 Ry Harris-Foulkes estimate = -5902.13394588 Ry estimated scf accuracy < 90027.85722368 Ry iteration #307 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.792E-04 0.000E+00 total cpu time spent up to now is 3532.0 secs total energy = 114.31326170 Ry Harris-Foulkes estimate = -4098.10131368 Ry estimated scf accuracy < 76341.06808015 Ry iteration #308 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.647E-04 0.000E+00 total cpu time spent up to now is 3543.4 secs total energy = 591.76829167 Ry Harris-Foulkes estimate = -3437.97602785 Ry estimated scf accuracy < 93409.11938533 Ry iteration #309 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.038E-04 0.000E+00 total cpu time spent up to now is 3554.5 secs total energy = 563.63577134 Ry Harris-Foulkes estimate = -3474.51635518 Ry estimated scf accuracy < 93346.66419350 Ry iteration #310 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.849E-04 0.000E+00 total cpu time spent up to now is 3565.8 secs total energy = 71.10947077 Ry Harris-Foulkes estimate = -4095.72015007 Ry estimated scf accuracy < 76284.69057129 Ry iteration #311 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.290E-04 0.000E+00 total cpu time spent up to now is 3576.9 secs total energy = 610.93747338 Ry Harris-Foulkes estimate = -4865.91727873 Ry estimated scf accuracy < 115217.32713971 Ry iteration #312 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.431E-04 0.000E+00 total cpu time spent up to now is 3587.7 secs total energy = 767.81891326 Ry Harris-Foulkes estimate = -4935.70375566 Ry estimated scf accuracy < 115314.70399663 Ry iteration #313 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.757E-04 0.000E+00 total cpu time spent up to now is 3598.7 secs total energy = -14.66484958 Ry Harris-Foulkes estimate = -4774.94713163 Ry estimated scf accuracy < 94143.27258368 Ry iteration #314 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.914E-04 0.000E+00 total cpu time spent up to now is 3610.3 secs total energy = -368.88633220 Ry Harris-Foulkes estimate = -4761.43261468 Ry estimated scf accuracy < 93992.45468468 Ry iteration #315 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.409E-04 0.000E+00 total cpu time spent up to now is 3621.4 secs total energy = -854.43725874 Ry Harris-Foulkes estimate = -5889.77816079 Ry estimated scf accuracy < 90034.25550029 Ry iteration #316 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.236E-04 0.000E+00 total cpu time spent up to now is 3632.7 secs total energy = -1229.25596535 Ry Harris-Foulkes estimate = -5927.52806377 Ry estimated scf accuracy < 90055.97063593 Ry iteration #317 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.813E-04 0.000E+00 total cpu time spent up to now is 3645.0 secs total energy = 110.16804076 Ry Harris-Foulkes estimate = -4109.68172646 Ry estimated scf accuracy < 76392.35958740 Ry iteration #318 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.646E-04 0.000E+00 total cpu time spent up to now is 3656.3 secs total energy = 591.65672825 Ry Harris-Foulkes estimate = -3442.97793648 Ry estimated scf accuracy < 93372.56767249 Ry iteration #319 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.069E-04 0.000E+00 total cpu time spent up to now is 3667.4 secs total energy = 564.31381059 Ry Harris-Foulkes estimate = -3467.74947163 Ry estimated scf accuracy < 93384.90467980 Ry iteration #320 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.845E-04 0.000E+00 total cpu time spent up to now is 3678.6 secs total energy = 79.18146593 Ry Harris-Foulkes estimate = -4089.02049169 Ry estimated scf accuracy < 76245.59347121 Ry iteration #321 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.304E-04 0.000E+00 total cpu time spent up to now is 3689.9 secs total energy = 606.85141627 Ry Harris-Foulkes estimate = -4889.00331146 Ry estimated scf accuracy < 115241.57596215 Ry iteration #322 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.397E-04 0.000E+00 total cpu time spent up to now is 3700.5 secs total energy = 771.83184355 Ry Harris-Foulkes estimate = -4910.31061232 Ry estimated scf accuracy < 115285.53209356 Ry iteration #323 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 3711.7 secs total energy = -13.20870250 Ry Harris-Foulkes estimate = -4765.66787415 Ry estimated scf accuracy < 94066.62109556 Ry iteration #324 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.926E-04 0.000E+00 total cpu time spent up to now is 3723.3 secs total energy = -369.88403006 Ry Harris-Foulkes estimate = -4771.51466748 Ry estimated scf accuracy < 94075.13966214 Ry iteration #325 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.380E-04 0.000E+00 total cpu time spent up to now is 3734.2 secs total energy = -843.59266705 Ry Harris-Foulkes estimate = -5881.10771834 Ry estimated scf accuracy < 90025.12452419 Ry iteration #326 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.250E-04 0.000E+00 total cpu time spent up to now is 3745.5 secs total energy = -1242.14435585 Ry Harris-Foulkes estimate = -5941.36971186 Ry estimated scf accuracy < 90071.00072437 Ry iteration #327 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.800E-04 0.000E+00 total cpu time spent up to now is 3757.8 secs total energy = 104.70599030 Ry Harris-Foulkes estimate = -4117.72771625 Ry estimated scf accuracy < 76421.47573383 Ry iteration #328 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.618E-04 0.000E+00 total cpu time spent up to now is 3769.1 secs total energy = 589.45539136 Ry Harris-Foulkes estimate = -3449.00762730 Ry estimated scf accuracy < 93342.40197922 Ry iteration #329 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.070E-04 0.000E+00 total cpu time spent up to now is 3780.7 secs total energy = 568.09383859 Ry Harris-Foulkes estimate = -3459.97298470 Ry estimated scf accuracy < 93405.99471173 Ry iteration #330 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.843E-04 0.000E+00 total cpu time spent up to now is 3791.8 secs total energy = 85.81320107 Ry Harris-Foulkes estimate = -4086.66268649 Ry estimated scf accuracy < 76228.85301459 Ry iteration #331 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.341E-04 0.000E+00 total cpu time spent up to now is 3802.9 secs total energy = 599.77406032 Ry Harris-Foulkes estimate = -4909.48590584 Ry estimated scf accuracy < 115268.67546415 Ry iteration #332 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.383E-04 0.000E+00 total cpu time spent up to now is 3813.6 secs total energy = 780.19620261 Ry Harris-Foulkes estimate = -4891.11470727 Ry estimated scf accuracy < 115263.45076775 Ry iteration #333 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.718E-04 0.000E+00 total cpu time spent up to now is 3824.8 secs total energy = -11.51521249 Ry Harris-Foulkes estimate = -4757.65535516 Ry estimated scf accuracy < 93994.60818091 Ry iteration #334 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.941E-04 0.000E+00 total cpu time spent up to now is 3836.4 secs total energy = -371.35726503 Ry Harris-Foulkes estimate = -4776.33596119 Ry estimated scf accuracy < 94119.77010738 Ry iteration #335 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.370E-04 0.000E+00 total cpu time spent up to now is 3847.4 secs total energy = -836.07131414 Ry Harris-Foulkes estimate = -5878.50429622 Ry estimated scf accuracy < 90019.19803216 Ry iteration #336 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.273E-04 0.000E+00 total cpu time spent up to now is 3858.7 secs total energy = -1252.40951301 Ry Harris-Foulkes estimate = -5945.10804205 Ry estimated scf accuracy < 90079.05967861 Ry iteration #337 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.816E-04 0.000E+00 total cpu time spent up to now is 3871.0 secs total energy = 99.57360145 Ry Harris-Foulkes estimate = -4120.11629730 Ry estimated scf accuracy < 76430.59422904 Ry iteration #338 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.607E-04 0.000E+00 total cpu time spent up to now is 3882.3 secs total energy = 586.31322184 Ry Harris-Foulkes estimate = -3455.68456192 Ry estimated scf accuracy < 93328.94718862 Ry iteration #339 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.067E-04 0.000E+00 total cpu time spent up to now is 3893.5 secs total energy = 573.18178038 Ry Harris-Foulkes estimate = -3453.71126633 Ry estimated scf accuracy < 93409.93842281 Ry iteration #340 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.836E-04 0.000E+00 total cpu time spent up to now is 3904.8 secs total energy = 89.94433119 Ry Harris-Foulkes estimate = -4087.25346938 Ry estimated scf accuracy < 76230.03630176 Ry iteration #341 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.346E-04 0.000E+00 total cpu time spent up to now is 3916.0 secs total energy = 592.02164252 Ry Harris-Foulkes estimate = -4922.70902312 Ry estimated scf accuracy < 115290.18634009 Ry iteration #342 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.345E-04 0.000E+00 total cpu time spent up to now is 3926.7 secs total energy = 789.90972391 Ry Harris-Foulkes estimate = -4881.70257108 Ry estimated scf accuracy < 115250.44188198 Ry iteration #343 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.692E-04 0.000E+00 total cpu time spent up to now is 3937.8 secs total energy = -9.94400530 Ry Harris-Foulkes estimate = -4755.36242227 Ry estimated scf accuracy < 93956.20314701 Ry iteration #344 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.931E-04 0.000E+00 total cpu time spent up to now is 3949.5 secs total energy = -371.58975429 Ry Harris-Foulkes estimate = -4775.46656419 Ry estimated scf accuracy < 94139.94561690 Ry iteration #345 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.345E-04 0.000E+00 total cpu time spent up to now is 3960.4 secs total energy = -831.81336720 Ry Harris-Foulkes estimate = -5882.03860720 Ry estimated scf accuracy < 90019.18469775 Ry iteration #346 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.264E-04 0.000E+00 total cpu time spent up to now is 3971.8 secs total energy = -1259.56794894 Ry Harris-Foulkes estimate = -5944.12037313 Ry estimated scf accuracy < 90080.31469503 Ry iteration #347 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.805E-04 0.000E+00 total cpu time spent up to now is 3984.0 secs total energy = 95.15911788 Ry Harris-Foulkes estimate = -4118.31189876 Ry estimated scf accuracy < 76415.80079042 Ry iteration #348 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.593E-04 0.000E+00 total cpu time spent up to now is 3995.4 secs total energy = 583.19253454 Ry Harris-Foulkes estimate = -3460.34904275 Ry estimated scf accuracy < 93327.70463234 Ry iteration #349 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.057E-04 0.000E+00 total cpu time spent up to now is 4006.7 secs total energy = 578.58507106 Ry Harris-Foulkes estimate = -3449.67218718 Ry estimated scf accuracy < 93404.90748339 Ry iteration #350 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.841E-04 0.000E+00 total cpu time spent up to now is 4017.9 secs total energy = 92.43314261 Ry Harris-Foulkes estimate = -4092.15260823 Ry estimated scf accuracy < 76256.92733640 Ry iteration #351 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.366E-04 0.000E+00 total cpu time spent up to now is 4028.9 secs total energy = 584.80553795 Ry Harris-Foulkes estimate = -4930.18770531 Ry estimated scf accuracy < 115299.04926089 Ry iteration #352 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.346E-04 0.000E+00 total cpu time spent up to now is 4040.0 secs total energy = 798.16949764 Ry Harris-Foulkes estimate = -4878.65770053 Ry estimated scf accuracy < 115243.54308649 Ry iteration #353 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.690E-04 0.000E+00 total cpu time spent up to now is 4051.1 secs total energy = -9.09650560 Ry Harris-Foulkes estimate = -4755.64470893 Ry estimated scf accuracy < 93937.33428271 Ry iteration #354 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.931E-04 0.000E+00 total cpu time spent up to now is 4062.9 secs total energy = -370.50906633 Ry Harris-Foulkes estimate = -4771.73501877 Ry estimated scf accuracy < 94139.13260317 Ry iteration #355 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.362E-04 0.000E+00 total cpu time spent up to now is 4073.8 secs total energy = -831.40778083 Ry Harris-Foulkes estimate = -5891.77440698 Ry estimated scf accuracy < 90028.81424300 Ry iteration #356 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.267E-04 0.000E+00 total cpu time spent up to now is 4085.5 secs total energy = -1262.43200253 Ry Harris-Foulkes estimate = -5934.90930664 Ry estimated scf accuracy < 90073.47933311 Ry iteration #357 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.802E-04 0.000E+00 total cpu time spent up to now is 4097.7 secs total energy = 92.75909553 Ry Harris-Foulkes estimate = -4114.50503683 Ry estimated scf accuracy < 76399.24376338 Ry iteration #358 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.600E-04 0.000E+00 total cpu time spent up to now is 4109.0 secs total energy = 580.43928682 Ry Harris-Foulkes estimate = -3462.74342924 Ry estimated scf accuracy < 93331.11382441 Ry iteration #359 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.047E-04 0.000E+00 total cpu time spent up to now is 4120.2 secs total energy = 583.25653338 Ry Harris-Foulkes estimate = -3446.72279045 Ry estimated scf accuracy < 93390.12958053 Ry iteration #360 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.846E-04 0.000E+00 total cpu time spent up to now is 4131.4 secs total energy = 92.24190027 Ry Harris-Foulkes estimate = -4097.58051934 Ry estimated scf accuracy < 76283.16165464 Ry iteration #361 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.371E-04 0.000E+00 total cpu time spent up to now is 4142.5 secs total energy = 579.69721158 Ry Harris-Foulkes estimate = -4932.22249753 Ry estimated scf accuracy < 115302.21872865 Ry iteration #362 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.343E-04 0.000E+00 total cpu time spent up to now is 4153.1 secs total energy = 803.45002396 Ry Harris-Foulkes estimate = -4883.47764001 Ry estimated scf accuracy < 115248.11080179 Ry iteration #363 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.693E-04 0.000E+00 total cpu time spent up to now is 4164.4 secs total energy = -7.98347474 Ry Harris-Foulkes estimate = -4756.17447540 Ry estimated scf accuracy < 93946.59185943 Ry iteration #364 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 4176.0 secs total energy = -369.14481552 Ry Harris-Foulkes estimate = -4765.84351899 Ry estimated scf accuracy < 94110.09110363 Ry iteration #365 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.379E-04 0.000E+00 total cpu time spent up to now is 4186.9 secs total energy = -833.34476097 Ry Harris-Foulkes estimate = -5898.99984902 Ry estimated scf accuracy < 90035.15863186 Ry iteration #366 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.272E-04 0.000E+00 total cpu time spent up to now is 4198.1 secs total energy = -1262.55304326 Ry Harris-Foulkes estimate = -5926.68386050 Ry estimated scf accuracy < 90064.67693156 Ry iteration #367 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.810E-04 0.000E+00 total cpu time spent up to now is 4210.3 secs total energy = 91.83445147 Ry Harris-Foulkes estimate = -4109.41776620 Ry estimated scf accuracy < 76377.76473119 Ry iteration #368 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.614E-04 0.000E+00 total cpu time spent up to now is 4221.7 secs total energy = 578.79628733 Ry Harris-Foulkes estimate = -3463.77627098 Ry estimated scf accuracy < 93342.23210951 Ry iteration #369 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.052E-04 0.000E+00 total cpu time spent up to now is 4232.9 secs total energy = 586.15638125 Ry Harris-Foulkes estimate = -3446.92186953 Ry estimated scf accuracy < 93378.80899611 Ry iteration #370 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.856E-04 0.000E+00 total cpu time spent up to now is 4244.2 secs total energy = 90.49207201 Ry Harris-Foulkes estimate = -4101.80956880 Ry estimated scf accuracy < 76308.53312472 Ry iteration #371 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.380E-04 0.000E+00 total cpu time spent up to now is 4255.3 secs total energy = 577.01623897 Ry Harris-Foulkes estimate = -4928.22156026 Ry estimated scf accuracy < 115299.74433233 Ry iteration #372 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 4266.0 secs total energy = 806.53348715 Ry Harris-Foulkes estimate = -4887.56964060 Ry estimated scf accuracy < 115252.93554156 Ry iteration #373 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.708E-04 0.000E+00 total cpu time spent up to now is 4277.1 secs total energy = -7.65935296 Ry Harris-Foulkes estimate = -4759.66340158 Ry estimated scf accuracy < 93964.07914321 Ry iteration #374 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.926E-04 0.000E+00 total cpu time spent up to now is 4289.0 secs total energy = -367.39327514 Ry Harris-Foulkes estimate = -4762.82508662 Ry estimated scf accuracy < 94089.54471813 Ry iteration #375 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.398E-04 0.000E+00 total cpu time spent up to now is 4299.9 secs total energy = -836.89217290 Ry Harris-Foulkes estimate = -5908.89564210 Ry estimated scf accuracy < 90046.26825463 Ry iteration #376 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.269E-04 0.000E+00 total cpu time spent up to now is 4311.2 secs total energy = -1260.46754658 Ry Harris-Foulkes estimate = -5918.69725292 Ry estimated scf accuracy < 90057.70250031 Ry iteration #377 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.811E-04 0.000E+00 total cpu time spent up to now is 4323.4 secs total energy = 91.91008277 Ry Harris-Foulkes estimate = -4103.79380263 Ry estimated scf accuracy < 76347.93840772 Ry iteration #378 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.617E-04 0.000E+00 total cpu time spent up to now is 4334.7 secs total energy = 577.98076404 Ry Harris-Foulkes estimate = -3463.23545386 Ry estimated scf accuracy < 93356.43069459 Ry iteration #379 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.049E-04 0.000E+00 total cpu time spent up to now is 4345.9 secs total energy = 588.26640687 Ry Harris-Foulkes estimate = -3447.46758198 Ry estimated scf accuracy < 93373.47885971 Ry iteration #380 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.859E-04 0.000E+00 total cpu time spent up to now is 4357.1 secs total energy = 87.84396173 Ry Harris-Foulkes estimate = -4107.62830254 Ry estimated scf accuracy < 76336.01257762 Ry iteration #381 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.374E-04 0.000E+00 total cpu time spent up to now is 4368.2 secs total energy = 576.78304432 Ry Harris-Foulkes estimate = -4920.13538583 Ry estimated scf accuracy < 115289.94089124 Ry iteration #382 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.368E-04 0.000E+00 total cpu time spent up to now is 4379.2 secs total energy = 807.88977025 Ry Harris-Foulkes estimate = -4890.56098557 Ry estimated scf accuracy < 115255.91117401 Ry iteration #383 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 4390.2 secs total energy = -7.63226027 Ry Harris-Foulkes estimate = -4764.44418074 Ry estimated scf accuracy < 93992.10577868 Ry iteration #384 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.933E-04 0.000E+00 total cpu time spent up to now is 4401.9 secs total energy = -366.23969935 Ry Harris-Foulkes estimate = -4762.83663187 Ry estimated scf accuracy < 94073.54106384 Ry iteration #385 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.409E-04 0.000E+00 total cpu time spent up to now is 4413.0 secs total energy = -842.19055913 Ry Harris-Foulkes estimate = -5919.39159525 Ry estimated scf accuracy < 90056.22849032 Ry iteration #386 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.272E-04 0.000E+00 total cpu time spent up to now is 4424.2 secs total energy = -1256.58299668 Ry Harris-Foulkes estimate = -5908.91426423 Ry estimated scf accuracy < 90047.68380410 Ry iteration #387 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.821E-04 0.000E+00 total cpu time spent up to now is 4436.5 secs total energy = 92.98851823 Ry Harris-Foulkes estimate = -4099.30301814 Ry estimated scf accuracy < 76323.48822012 Ry iteration #388 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.644E-04 0.000E+00 total cpu time spent up to now is 4447.9 secs total energy = 578.11970190 Ry Harris-Foulkes estimate = -3461.24757847 Ry estimated scf accuracy < 93365.58885988 Ry iteration #389 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.053E-04 0.000E+00 total cpu time spent up to now is 4459.0 secs total energy = 589.19926019 Ry Harris-Foulkes estimate = -3448.48427228 Ry estimated scf accuracy < 93364.82665838 Ry iteration #390 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.871E-04 0.000E+00 total cpu time spent up to now is 4470.3 secs total energy = 84.70552556 Ry Harris-Foulkes estimate = -4112.95212081 Ry estimated scf accuracy < 76355.83056442 Ry iteration #391 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.348E-04 0.000E+00 total cpu time spent up to now is 4481.4 secs total energy = 578.61797103 Ry Harris-Foulkes estimate = -4912.65240460 Ry estimated scf accuracy < 115281.06242374 Ry iteration #392 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.367E-04 0.000E+00 total cpu time spent up to now is 4492.1 secs total energy = 807.28891498 Ry Harris-Foulkes estimate = -4895.69783716 Ry estimated scf accuracy < 115260.51478472 Ry iteration #393 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.723E-04 0.000E+00 total cpu time spent up to now is 4503.3 secs total energy = -7.63648473 Ry Harris-Foulkes estimate = -4765.71219920 Ry estimated scf accuracy < 94020.89103263 Ry iteration #394 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.920E-04 0.000E+00 total cpu time spent up to now is 4515.0 secs total energy = -366.23673603 Ry Harris-Foulkes estimate = -4762.08136191 Ry estimated scf accuracy < 94049.30514877 Ry iteration #395 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 4.399E-04 0.000E+00 total cpu time spent up to now is 4525.9 secs total energy = -847.55199085 Ry Harris-Foulkes estimate = -5924.26026308 Ry estimated scf accuracy < 90062.66301585 Ry iteration #396 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.255E-04 0.000E+00 total cpu time spent up to now is 4537.0 secs total energy = -1251.75648484 Ry Harris-Foulkes estimate = -5900.82737452 Ry estimated scf accuracy < 90039.19338786 Ry iteration #397 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.808E-04 0.000E+00 total cpu time spent up to now is 4549.4 secs total energy = 94.40387947 Ry Harris-Foulkes estimate = -4097.66099767 Ry estimated scf accuracy < 76313.23120728 Ry iteration #398 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.637E-04 0.000E+00 total cpu time spent up to now is 4560.8 secs total energy = 579.40484250 Ry Harris-Foulkes estimate = -3458.28829454 Ry estimated scf accuracy < 93372.25792611 Ry iteration #399 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.040E-04 0.000E+00 total cpu time spent up to now is 4571.8 secs total energy = 588.16071270 Ry Harris-Foulkes estimate = -3450.67029964 Ry estimated scf accuracy < 93352.05186631 Ry iteration #400 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.866E-04 0.000E+00 total cpu time spent up to now is 4583.1 secs total energy = 81.58641444 Ry Harris-Foulkes estimate = -4113.79764093 Ry estimated scf accuracy < 76359.87620759 Ry iteration #401 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 4594.3 secs total energy = 581.45558425 Ry Harris-Foulkes estimate = -4907.18213618 Ry estimated scf accuracy < 115273.98334163 Ry iteration #402 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.377E-04 0.000E+00 total cpu time spent up to now is 4605.0 secs total energy = 804.89589237 Ry Harris-Foulkes estimate = -4904.12495348 Ry estimated scf accuracy < 115272.56841015 Ry iteration #403 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.730E-04 0.000E+00 total cpu time spent up to now is 4616.2 secs total energy = -7.88060733 Ry Harris-Foulkes estimate = -4765.36196045 Ry estimated scf accuracy < 94039.82581071 Ry iteration #404 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.913E-04 0.000E+00 total cpu time spent up to now is 4628.0 secs total energy = -366.41130361 Ry Harris-Foulkes estimate = -4759.03892090 Ry estimated scf accuracy < 94022.39002149 Ry iteration #405 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.407E-04 0.000E+00 total cpu time spent up to now is 4639.4 secs total energy = -851.28076889 Ry Harris-Foulkes estimate = -5923.71659739 Ry estimated scf accuracy < 90063.00293685 Ry iteration #406 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.252E-04 0.000E+00 total cpu time spent up to now is 4650.8 secs total energy = -1247.80818489 Ry Harris-Foulkes estimate = -5898.94377353 Ry estimated scf accuracy < 90036.30944527 Ry iteration #407 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.798E-04 0.000E+00 total cpu time spent up to now is 4663.3 secs total energy = 95.79828833 Ry Harris-Foulkes estimate = -4096.81162926 Ry estimated scf accuracy < 76308.65842932 Ry iteration #408 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.637E-04 0.000E+00 total cpu time spent up to now is 4674.6 secs total energy = 581.16130899 Ry Harris-Foulkes estimate = -3455.44086201 Ry estimated scf accuracy < 93376.83672158 Ry iteration #409 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.033E-04 0.000E+00 total cpu time spent up to now is 4685.9 secs total energy = 586.35085795 Ry Harris-Foulkes estimate = -3453.83649982 Ry estimated scf accuracy < 93347.20256770 Ry iteration #410 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.870E-04 0.000E+00 total cpu time spent up to now is 4697.2 secs total energy = 79.25387930 Ry Harris-Foulkes estimate = -4113.99078241 Ry estimated scf accuracy < 76358.06291679 Ry iteration #411 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.348E-04 0.000E+00 total cpu time spent up to now is 4708.4 secs total energy = 584.44968596 Ry Harris-Foulkes estimate = -4903.06369866 Ry estimated scf accuracy < 115270.45603070 Ry iteration #412 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.399E-04 0.000E+00 total cpu time spent up to now is 4719.1 secs total energy = 801.32222124 Ry Harris-Foulkes estimate = -4910.74280658 Ry estimated scf accuracy < 115279.24151305 Ry iteration #413 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.745E-04 0.000E+00 total cpu time spent up to now is 4730.1 secs total energy = -8.03374578 Ry Harris-Foulkes estimate = -4765.65521711 Ry estimated scf accuracy < 94049.40102846 Ry iteration #414 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 4741.8 secs total energy = -366.17341908 Ry Harris-Foulkes estimate = -4757.20343911 Ry estimated scf accuracy < 94009.69829170 Ry iteration #415 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.418E-04 0.000E+00 total cpu time spent up to now is 4752.8 secs total energy = -853.50204535 Ry Harris-Foulkes estimate = -5921.81746653 Ry estimated scf accuracy < 90060.52605567 Ry iteration #416 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.260E-04 0.000E+00 total cpu time spent up to now is 4764.0 secs total energy = -1244.77099775 Ry Harris-Foulkes estimate = -5898.09540028 Ry estimated scf accuracy < 90034.01612258 Ry iteration #417 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.823E-04 0.000E+00 total cpu time spent up to now is 4776.3 secs total energy = 97.65421452 Ry Harris-Foulkes estimate = -4097.14636208 Ry estimated scf accuracy < 76320.84770890 Ry iteration #418 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.660E-04 0.000E+00 total cpu time spent up to now is 4787.6 secs total energy = 582.86572924 Ry Harris-Foulkes estimate = -3453.79614964 Ry estimated scf accuracy < 93382.57754761 Ry iteration #419 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.057E-04 0.000E+00 total cpu time spent up to now is 4798.7 secs total energy = 584.10360297 Ry Harris-Foulkes estimate = -3455.85951887 Ry estimated scf accuracy < 93350.85131077 Ry iteration #420 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.872E-04 0.000E+00 total cpu time spent up to now is 4809.9 secs total energy = 77.93925773 Ry Harris-Foulkes estimate = -4110.89004316 Ry estimated scf accuracy < 76347.01809071 Ry iteration #421 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.328E-04 0.000E+00 total cpu time spent up to now is 4821.0 secs total energy = 587.24011203 Ry Harris-Foulkes estimate = -4898.26749040 Ry estimated scf accuracy < 115261.93224324 Ry iteration #422 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.379E-04 0.000E+00 total cpu time spent up to now is 4831.8 secs total energy = 798.21989651 Ry Harris-Foulkes estimate = -4912.05652184 Ry estimated scf accuracy < 115282.05676486 Ry iteration #423 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 4842.8 secs total energy = -8.07261270 Ry Harris-Foulkes estimate = -4767.47300286 Ry estimated scf accuracy < 94060.86285593 Ry iteration #424 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.897E-04 0.000E+00 total cpu time spent up to now is 4854.4 secs total energy = -366.54286130 Ry Harris-Foulkes estimate = -4758.97344380 Ry estimated scf accuracy < 94011.37406007 Ry iteration #425 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.397E-04 0.000E+00 total cpu time spent up to now is 4865.4 secs total energy = -853.22795625 Ry Harris-Foulkes estimate = -5917.35203238 Ry estimated scf accuracy < 90057.05422950 Ry iteration #426 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.225E-04 0.000E+00 total cpu time spent up to now is 4876.7 secs total energy = -1244.06229693 Ry Harris-Foulkes estimate = -5905.15321492 Ry estimated scf accuracy < 90040.91943923 Ry iteration #427 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.788E-04 0.000E+00 total cpu time spent up to now is 4888.9 secs total energy = 98.39780261 Ry Harris-Foulkes estimate = -4099.66707179 Ry estimated scf accuracy < 76332.24661245 Ry iteration #428 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.620E-04 0.000E+00 total cpu time spent up to now is 4900.2 secs total energy = 584.02540772 Ry Harris-Foulkes estimate = -3451.88445596 Ry estimated scf accuracy < 93380.00968405 Ry iteration #429 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.020E-04 0.000E+00 total cpu time spent up to now is 4911.3 secs total energy = 581.75215199 Ry Harris-Foulkes estimate = -3456.78994149 Ry estimated scf accuracy < 93348.89986260 Ry iteration #430 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.845E-04 0.000E+00 total cpu time spent up to now is 4922.6 secs total energy = 77.70801526 Ry Harris-Foulkes estimate = -4108.26289002 Ry estimated scf accuracy < 76333.31288382 Ry iteration #431 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.300E-04 0.000E+00 total cpu time spent up to now is 4933.8 secs total energy = 589.82484360 Ry Harris-Foulkes estimate = -4894.90833933 Ry estimated scf accuracy < 115255.15999431 Ry iteration #432 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.358E-04 0.000E+00 total cpu time spent up to now is 4944.4 secs total energy = 796.00972152 Ry Harris-Foulkes estimate = -4910.26823346 Ry estimated scf accuracy < 115280.41316814 Ry iteration #433 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.707E-04 0.000E+00 total cpu time spent up to now is 4955.7 secs total energy = -8.56127700 Ry Harris-Foulkes estimate = -4768.76344814 Ry estimated scf accuracy < 94065.40490386 Ry iteration #434 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.888E-04 0.000E+00 total cpu time spent up to now is 4967.2 secs total energy = -366.73364309 Ry Harris-Foulkes estimate = -4759.15033938 Ry estimated scf accuracy < 94016.78806190 Ry iteration #435 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.378E-04 0.000E+00 total cpu time spent up to now is 4978.6 secs total energy = -851.76952261 Ry Harris-Foulkes estimate = -5912.13542369 Ry estimated scf accuracy < 90051.82521568 Ry iteration #436 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.219E-04 0.000E+00 total cpu time spent up to now is 4991.1 secs total energy = -1245.21588573 Ry Harris-Foulkes estimate = -5911.57342386 Ry estimated scf accuracy < 90046.62225139 Ry iteration #437 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.785E-04 0.000E+00 total cpu time spent up to now is 5003.3 secs total energy = 98.39896346 Ry Harris-Foulkes estimate = -4102.82301583 Ry estimated scf accuracy < 76344.13231730 Ry iteration #438 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.618E-04 0.000E+00 total cpu time spent up to now is 5014.8 secs total energy = 584.65132404 Ry Harris-Foulkes estimate = -3451.66213740 Ry estimated scf accuracy < 93370.69671952 Ry iteration #439 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.030E-04 0.000E+00 total cpu time spent up to now is 5026.0 secs total energy = 580.85569172 Ry Harris-Foulkes estimate = -3456.34366208 Ry estimated scf accuracy < 93356.18232639 Ry iteration #440 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.846E-04 0.000E+00 total cpu time spent up to now is 5037.2 secs total energy = 78.77708412 Ry Harris-Foulkes estimate = -4106.46384648 Ry estimated scf accuracy < 76323.04002228 Ry iteration #441 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.319E-04 0.000E+00 total cpu time spent up to now is 5048.3 secs total energy = 591.07226569 Ry Harris-Foulkes estimate = -4898.63833930 Ry estimated scf accuracy < 115261.96219820 Ry iteration #442 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.384E-04 0.000E+00 total cpu time spent up to now is 5059.0 secs total energy = 794.70365699 Ry Harris-Foulkes estimate = -4907.76771879 Ry estimated scf accuracy < 115277.77098505 Ry iteration #443 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 5070.2 secs total energy = -9.11001458 Ry Harris-Foulkes estimate = -4765.68513884 Ry estimated scf accuracy < 94043.21980942 Ry iteration #444 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.912E-04 0.000E+00 total cpu time spent up to now is 5081.9 secs total energy = -366.80485732 Ry Harris-Foulkes estimate = -4760.83006274 Ry estimated scf accuracy < 94029.17964271 Ry iteration #445 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.403E-04 0.000E+00 total cpu time spent up to now is 5092.8 secs total energy = -850.11213656 Ry Harris-Foulkes estimate = -5909.40496733 Ry estimated scf accuracy < 90050.67252819 Ry iteration #446 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.241E-04 0.000E+00 total cpu time spent up to now is 5104.0 secs total energy = -1246.83052796 Ry Harris-Foulkes estimate = -5913.53930905 Ry estimated scf accuracy < 90048.49580907 Ry iteration #447 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.795E-04 0.000E+00 total cpu time spent up to now is 5116.2 secs total energy = 97.69856644 Ry Harris-Foulkes estimate = -4103.82711344 Ry estimated scf accuracy < 76346.74892243 Ry iteration #448 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.624E-04 0.000E+00 total cpu time spent up to now is 5127.5 secs total energy = 585.08846394 Ry Harris-Foulkes estimate = -3453.06607511 Ry estimated scf accuracy < 93367.63698931 Ry iteration #449 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.037E-04 0.000E+00 total cpu time spent up to now is 5138.7 secs total energy = 580.57769871 Ry Harris-Foulkes estimate = -3455.44046374 Ry estimated scf accuracy < 93361.72423004 Ry iteration #450 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 5150.1 secs total energy = 80.43778412 Ry Harris-Foulkes estimate = -4104.91430919 Ry estimated scf accuracy < 76319.48370032 Ry iteration #451 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 7.336E-04 0.000E+00 total cpu time spent up to now is 5161.3 secs total energy = 590.56006389 Ry Harris-Foulkes estimate = -4904.86380789 Ry estimated scf accuracy < 115270.42053980 Ry iteration #452 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.385E-04 0.000E+00 total cpu time spent up to now is 5172.0 secs total energy = 794.68961564 Ry Harris-Foulkes estimate = -4904.84077396 Ry estimated scf accuracy < 115273.89429384 Ry iteration #453 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.730E-04 0.000E+00 total cpu time spent up to now is 5183.2 secs total energy = -8.71301888 Ry Harris-Foulkes estimate = -4763.77636452 Ry estimated scf accuracy < 94031.35721540 Ry iteration #454 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.923E-04 0.000E+00 total cpu time spent up to now is 5195.1 secs total energy = -367.21898949 Ry Harris-Foulkes estimate = -4762.38734036 Ry estimated scf accuracy < 94036.59305928 Ry iteration #455 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.406E-04 0.000E+00 total cpu time spent up to now is 5206.0 secs total energy = -848.63580528 Ry Harris-Foulkes estimate = -5907.75398765 Ry estimated scf accuracy < 90047.97284093 Ry iteration #456 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.264E-04 0.000E+00 total cpu time spent up to now is 5217.3 secs total energy = -1248.22357803 Ry Harris-Foulkes estimate = -5914.49408606 Ry estimated scf accuracy < 90048.98723621 Ry iteration #457 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.817E-04 0.000E+00 total cpu time spent up to now is 5229.6 secs total energy = 97.78544160 Ry Harris-Foulkes estimate = -4104.93829874 Ry estimated scf accuracy < 76360.27540481 Ry iteration #458 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.636E-04 0.000E+00 total cpu time spent up to now is 5241.4 secs total energy = 584.29175111 Ry Harris-Foulkes estimate = -3454.70441349 Ry estimated scf accuracy < 93360.82828292 Ry iteration #459 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.052E-04 0.000E+00 total cpu time spent up to now is 5252.5 secs total energy = 580.48759743 Ry Harris-Foulkes estimate = -3454.88320924 Ry estimated scf accuracy < 93361.61665006 Ry iteration #460 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.860E-04 0.000E+00 total cpu time spent up to now is 5263.7 secs total energy = 81.15991808 Ry Harris-Foulkes estimate = -4103.29977421 Ry estimated scf accuracy < 76310.95637587 Ry iteration #461 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.342E-04 0.000E+00 total cpu time spent up to now is 5274.8 secs total energy = 589.64477878 Ry Harris-Foulkes estimate = -4905.43556486 Ry estimated scf accuracy < 115268.88403849 Ry iteration #462 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.365E-04 0.000E+00 total cpu time spent up to now is 5285.4 secs total energy = 795.45768381 Ry Harris-Foulkes estimate = -4903.08258477 Ry estimated scf accuracy < 115271.32808065 Ry iteration #463 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.708E-04 0.000E+00 total cpu time spent up to now is 5296.6 secs total energy = -8.60225703 Ry Harris-Foulkes estimate = -4763.00481377 Ry estimated scf accuracy < 94023.71026415 Ry iteration #464 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.900E-04 0.000E+00 total cpu time spent up to now is 5308.2 secs total energy = -367.15619367 Ry Harris-Foulkes estimate = -4762.19254415 Ry estimated scf accuracy < 94045.88356424 Ry iteration #465 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.379E-04 0.000E+00 total cpu time spent up to now is 5319.4 secs total energy = -846.70848993 Ry Harris-Foulkes estimate = -5905.37669391 Ry estimated scf accuracy < 90044.51237551 Ry iteration #466 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.237E-04 0.000E+00 total cpu time spent up to now is 5330.6 secs total energy = -1250.10355423 Ry Harris-Foulkes estimate = -5918.83179843 Ry estimated scf accuracy < 90053.70178935 Ry iteration #467 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.786E-04 0.000E+00 total cpu time spent up to now is 5342.8 secs total energy = 96.80042265 Ry Harris-Foulkes estimate = -4105.76127688 Ry estimated scf accuracy < 76361.77506032 Ry iteration #468 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.607E-04 0.000E+00 total cpu time spent up to now is 5354.1 secs total energy = 583.92668766 Ry Harris-Foulkes estimate = -3454.46660242 Ry estimated scf accuracy < 93356.43355865 Ry iteration #469 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.024E-04 0.000E+00 total cpu time spent up to now is 5365.2 secs total energy = 581.03545681 Ry Harris-Foulkes estimate = -3454.81075353 Ry estimated scf accuracy < 93369.94315619 Ry iteration #470 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.842E-04 0.000E+00 total cpu time spent up to now is 5376.4 secs total energy = 82.08677908 Ry Harris-Foulkes estimate = -4102.59542799 Ry estimated scf accuracy < 76306.47492138 Ry iteration #471 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.324E-04 0.000E+00 total cpu time spent up to now is 5387.5 secs total energy = 588.46702159 Ry Harris-Foulkes estimate = -4907.99290796 Ry estimated scf accuracy < 115272.41228333 Ry iteration #472 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.377E-04 0.000E+00 total cpu time spent up to now is 5398.1 secs total energy = 796.49339523 Ry Harris-Foulkes estimate = -4900.58389727 Ry estimated scf accuracy < 115270.11102713 Ry iteration #473 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.720E-04 0.000E+00 total cpu time spent up to now is 5409.1 secs total energy = -8.08336847 Ry Harris-Foulkes estimate = -4762.66871284 Ry estimated scf accuracy < 94018.83661556 Ry iteration #474 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.925E-04 0.000E+00 total cpu time spent up to now is 5420.7 secs total energy = -367.21325929 Ry Harris-Foulkes estimate = -4763.46995253 Ry estimated scf accuracy < 94056.52556344 Ry iteration #475 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.407E-04 0.000E+00 total cpu time spent up to now is 5431.6 secs total energy = -845.39911514 Ry Harris-Foulkes estimate = -5905.31707965 Ry estimated scf accuracy < 90044.84698924 Ry iteration #476 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.254E-04 0.000E+00 total cpu time spent up to now is 5442.9 secs total energy = -1251.63637548 Ry Harris-Foulkes estimate = -5919.59460722 Ry estimated scf accuracy < 90055.35650677 Ry iteration #477 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.810E-04 0.000E+00 total cpu time spent up to now is 5455.1 secs total energy = 96.18688342 Ry Harris-Foulkes estimate = -4106.27749947 Ry estimated scf accuracy < 76361.11657433 Ry iteration #478 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.637E-04 0.000E+00 total cpu time spent up to now is 5466.5 secs total energy = 583.32854687 Ry Harris-Foulkes estimate = -3455.77488421 Ry estimated scf accuracy < 93355.20454750 Ry iteration #479 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.062E-04 0.000E+00 total cpu time spent up to now is 5477.6 secs total energy = 581.62882568 Ry Harris-Foulkes estimate = -3453.19643921 Ry estimated scf accuracy < 93369.10049333 Ry iteration #480 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.869E-04 0.000E+00 total cpu time spent up to now is 5489.0 secs total energy = 82.96885422 Ry Harris-Foulkes estimate = -4103.31179139 Ry estimated scf accuracy < 76308.19443511 Ry iteration #481 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.357E-04 0.000E+00 total cpu time spent up to now is 5500.1 secs total energy = 587.04557813 Ry Harris-Foulkes estimate = -4910.87022872 Ry estimated scf accuracy < 115276.99637023 Ry iteration #482 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.390E-04 0.000E+00 total cpu time spent up to now is 5510.8 secs total energy = 797.88546694 Ry Harris-Foulkes estimate = -4897.31764972 Ry estimated scf accuracy < 115265.11560165 Ry iteration #483 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 3.729E-04 0.000E+00 total cpu time spent up to now is 5521.8 secs total energy = -8.00690087 Ry Harris-Foulkes estimate = -4761.87350393 Ry estimated scf accuracy < 94007.84214763 Ry iteration #484 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.932E-04 0.000E+00 total cpu time spent up to now is 5533.4 secs total energy = -367.41181747 Ry Harris-Foulkes estimate = -4764.02320956 Ry estimated scf accuracy < 94058.44547113 Ry iteration #485 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.410E-04 0.000E+00 total cpu time spent up to now is 5544.4 secs total energy = -844.80883841 Ry Harris-Foulkes estimate = -5905.65225063 Ry estimated scf accuracy < 90045.82856080 Ry iteration #486 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.271E-04 0.000E+00 total cpu time spent up to now is 5555.6 secs total energy = -1252.38988226 Ry Harris-Foulkes estimate = -5917.57040465 Ry estimated scf accuracy < 90053.45178580 Ry iteration #487 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.820E-04 0.000E+00 total cpu time spent up to now is 5568.0 secs total energy = 95.95512342 Ry Harris-Foulkes estimate = -4106.15470903 Ry estimated scf accuracy < 76364.69003116 Ry iteration #488 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.639E-04 0.000E+00 total cpu time spent up to now is 5579.9 secs total energy = 582.57423777 Ry Harris-Foulkes estimate = -3456.74927347 Ry estimated scf accuracy < 93352.79052191 Ry iteration #489 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.060E-04 0.000E+00 total cpu time spent up to now is 5591.1 secs total energy = 582.63148483 Ry Harris-Foulkes estimate = -3452.44768138 Ry estimated scf accuracy < 93369.23092907 Ry iteration #490 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.864E-04 0.000E+00 total cpu time spent up to now is 5602.2 secs total energy = 83.77334941 Ry Harris-Foulkes estimate = -4103.43698358 Ry estimated scf accuracy < 76316.25605462 Ry iteration #491 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 5613.3 secs total energy = 585.73582523 Ry Harris-Foulkes estimate = -4912.66133066 Ry estimated scf accuracy < 115279.98733807 Ry iteration #492 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.375E-04 0.000E+00 total cpu time spent up to now is 5624.0 secs total energy = 798.95247721 Ry Harris-Foulkes estimate = -4899.35333682 Ry estimated scf accuracy < 115268.42425213 Ry iteration #493 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.725E-04 0.000E+00 total cpu time spent up to now is 5635.3 secs total energy = -7.67336242 Ry Harris-Foulkes estimate = -4760.94446958 Ry estimated scf accuracy < 94006.66234539 Ry iteration #494 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.925E-04 0.000E+00 total cpu time spent up to now is 5647.1 secs total energy = -367.15244636 Ry Harris-Foulkes estimate = -4762.81205341 Ry estimated scf accuracy < 94057.61733532 Ry iteration #495 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.397E-04 0.000E+00 total cpu time spent up to now is 5658.1 secs total energy = -844.62364227 Ry Harris-Foulkes estimate = -5907.68009623 Ry estimated scf accuracy < 90046.81581863 Ry iteration #496 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.254E-04 0.000E+00 total cpu time spent up to now is 5669.3 secs total energy = -1252.91351493 Ry Harris-Foulkes estimate = -5917.92805132 Ry estimated scf accuracy < 90053.75848012 Ry iteration #497 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.804E-04 0.000E+00 total cpu time spent up to now is 5681.7 secs total energy = 95.12410555 Ry Harris-Foulkes estimate = -4105.40889963 Ry estimated scf accuracy < 76353.47179934 Ry iteration #498 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.621E-04 0.000E+00 total cpu time spent up to now is 5693.0 secs total energy = 582.57098829 Ry Harris-Foulkes estimate = -3457.02254328 Ry estimated scf accuracy < 93360.31871422 Ry iteration #499 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.038E-04 0.000E+00 total cpu time spent up to now is 5704.2 secs total energy = 583.08814902 Ry Harris-Foulkes estimate = -3452.61550673 Ry estimated scf accuracy < 93366.38662460 Ry iteration #500 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 5715.5 secs total energy = 83.56446115 Ry Harris-Foulkes estimate = -4104.39255988 Ry estimated scf accuracy < 76318.89038864 Ry iteration #501 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.345E-04 0.000E+00 total cpu time spent up to now is 5726.5 secs total energy = 585.09129464 Ry Harris-Foulkes estimate = -4911.65737617 Ry estimated scf accuracy < 115279.67616459 Ry iteration #502 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.376E-04 0.000E+00 total cpu time spent up to now is 5737.2 secs total energy = 799.87523272 Ry Harris-Foulkes estimate = -4898.50439925 Ry estimated scf accuracy < 115265.78547930 Ry iteration #503 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.720E-04 0.000E+00 total cpu time spent up to now is 5748.4 secs total energy = -7.68594508 Ry Harris-Foulkes estimate = -4763.58327848 Ry estimated scf accuracy < 94010.99616272 Ry iteration #504 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.921E-04 0.000E+00 total cpu time spent up to now is 5760.0 secs total energy = -366.87916166 Ry Harris-Foulkes estimate = -4762.50672163 Ry estimated scf accuracy < 94055.77303125 Ry iteration #505 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.400E-04 0.000E+00 total cpu time spent up to now is 5771.0 secs total energy = -845.13193480 Ry Harris-Foulkes estimate = -5909.50325382 Ry estimated scf accuracy < 90049.33558509 Ry iteration #506 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.268E-04 0.000E+00 total cpu time spent up to now is 5782.1 secs total energy = -1252.53463828 Ry Harris-Foulkes estimate = -5914.92835603 Ry estimated scf accuracy < 90051.50565658 Ry iteration #507 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.817E-04 0.000E+00 total cpu time spent up to now is 5794.4 secs total energy = 95.42464656 Ry Harris-Foulkes estimate = -4104.46711481 Ry estimated scf accuracy < 76353.75869096 Ry iteration #508 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.638E-04 0.000E+00 total cpu time spent up to now is 5805.9 secs total energy = 582.18940931 Ry Harris-Foulkes estimate = -3457.26603401 Ry estimated scf accuracy < 93362.37083809 Ry iteration #509 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.054E-04 0.000E+00 total cpu time spent up to now is 5817.0 secs total energy = 583.90363077 Ry Harris-Foulkes estimate = -3452.10456446 Ry estimated scf accuracy < 93365.69448686 Ry iteration #510 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.860E-04 0.000E+00 total cpu time spent up to now is 5828.2 secs total energy = 83.21358377 Ry Harris-Foulkes estimate = -4105.58834527 Ry estimated scf accuracy < 76322.74553928 Ry iteration #511 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.354E-04 0.000E+00 total cpu time spent up to now is 5839.7 secs total energy = 585.03710827 Ry Harris-Foulkes estimate = -4910.23377594 Ry estimated scf accuracy < 115276.62167493 Ry iteration #512 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.390E-04 0.000E+00 total cpu time spent up to now is 5850.4 secs total energy = 800.04201371 Ry Harris-Foulkes estimate = -4900.64988914 Ry estimated scf accuracy < 115269.03168891 Ry iteration #513 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.733E-04 0.000E+00 total cpu time spent up to now is 5861.5 secs total energy = -7.93453890 Ry Harris-Foulkes estimate = -4763.95807892 Ry estimated scf accuracy < 94015.98849322 Ry iteration #514 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.932E-04 0.000E+00 total cpu time spent up to now is 5873.3 secs total energy = -366.82927004 Ry Harris-Foulkes estimate = -4761.67133782 Ry estimated scf accuracy < 94047.65165110 Ry iteration #515 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.409E-04 0.000E+00 total cpu time spent up to now is 5884.5 secs total energy = -845.56431387 Ry Harris-Foulkes estimate = -5909.79918008 Ry estimated scf accuracy < 90049.36491814 Ry iteration #516 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.261E-04 0.000E+00 total cpu time spent up to now is 5895.7 secs total energy = -1252.25243415 Ry Harris-Foulkes estimate = -5914.59017822 Ry estimated scf accuracy < 90049.90877465 Ry iteration #517 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.823E-04 0.000E+00 total cpu time spent up to now is 5907.9 secs total energy = 95.32337267 Ry Harris-Foulkes estimate = -4104.03492034 Ry estimated scf accuracy < 76349.52786006 Ry iteration #518 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.647E-04 0.000E+00 total cpu time spent up to now is 5919.3 secs total energy = 581.95235232 Ry Harris-Foulkes estimate = -3456.72953676 Ry estimated scf accuracy < 93360.42417998 Ry iteration #519 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.058E-04 0.000E+00 total cpu time spent up to now is 5930.5 secs total energy = 583.73394480 Ry Harris-Foulkes estimate = -3452.35174406 Ry estimated scf accuracy < 93358.10853212 Ry iteration #520 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.865E-04 0.000E+00 total cpu time spent up to now is 5942.0 secs total energy = 82.76969487 Ry Harris-Foulkes estimate = -4105.72494547 Ry estimated scf accuracy < 76323.69430508 Ry iteration #521 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.336E-04 0.000E+00 total cpu time spent up to now is 5953.0 secs total energy = 584.89743513 Ry Harris-Foulkes estimate = -4909.91459406 Ry estimated scf accuracy < 115275.32723859 Ry iteration #522 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.367E-04 0.000E+00 total cpu time spent up to now is 5963.6 secs total energy = 799.52633389 Ry Harris-Foulkes estimate = -4902.99466376 Ry estimated scf accuracy < 115270.71737183 Ry iteration #523 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 3.709E-04 0.000E+00 total cpu time spent up to now is 5974.6 secs total energy = -8.22434978 Ry Harris-Foulkes estimate = -4763.28313658 Ry estimated scf accuracy < 94017.11451841 Ry iteration #524 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.907E-04 0.000E+00 total cpu time spent up to now is 5986.2 secs total energy = -366.15204374 Ry Harris-Foulkes estimate = -4759.27870354 Ry estimated scf accuracy < 94040.70665864 Ry iteration #525 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.391E-04 0.000E+00 total cpu time spent up to now is 5997.2 secs total energy = -846.17828844 Ry Harris-Foulkes estimate = -5910.82139981 Ry estimated scf accuracy < 90050.38332522 Ry iteration #526 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.241E-04 0.000E+00 total cpu time spent up to now is 6008.4 secs total energy = -1251.76717250 Ry Harris-Foulkes estimate = -5913.38618440 Ry estimated scf accuracy < 90049.60609987 Ry iteration #527 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.789E-04 0.000E+00 total cpu time spent up to now is 6020.7 secs total energy = 95.50727043 Ry Harris-Foulkes estimate = -4102.15074456 Ry estimated scf accuracy < 76341.61879362 Ry iteration #528 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.615E-04 0.000E+00 total cpu time spent up to now is 6032.1 secs total energy = 581.94310693 Ry Harris-Foulkes estimate = -3456.22637218 Ry estimated scf accuracy < 93359.49248006 Ry iteration #529 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.028E-04 0.000E+00 total cpu time spent up to now is 6043.3 secs total energy = 584.00738647 Ry Harris-Foulkes estimate = -3453.04461516 Ry estimated scf accuracy < 93362.84704052 Ry iteration #530 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.849E-04 0.000E+00 total cpu time spent up to now is 6054.6 secs total energy = 82.73494848 Ry Harris-Foulkes estimate = -4107.68846563 Ry estimated scf accuracy < 76335.83988343 Ry iteration #531 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.332E-04 0.000E+00 total cpu time spent up to now is 6065.6 secs total energy = 584.84403890 Ry Harris-Foulkes estimate = -4909.53882788 Ry estimated scf accuracy < 115273.31910602 Ry iteration #532 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.362E-04 0.000E+00 total cpu time spent up to now is 6076.3 secs total energy = 799.20628457 Ry Harris-Foulkes estimate = -4901.43855410 Ry estimated scf accuracy < 115268.66434217 Ry iteration #533 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.714E-04 0.000E+00 total cpu time spent up to now is 6087.5 secs total energy = -7.85632549 Ry Harris-Foulkes estimate = -4763.25550543 Ry estimated scf accuracy < 94018.60587265 Ry iteration #534 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.910E-04 0.000E+00 total cpu time spent up to now is 6099.2 secs total energy = -365.95437679 Ry Harris-Foulkes estimate = -4761.35680362 Ry estimated scf accuracy < 94044.41192035 Ry iteration #535 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.386E-04 0.000E+00 total cpu time spent up to now is 6110.2 secs total energy = -847.69213813 Ry Harris-Foulkes estimate = -5915.25617368 Ry estimated scf accuracy < 90054.81436701 Ry iteration #536 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.241E-04 0.000E+00 total cpu time spent up to now is 6121.5 secs total energy = -1250.39028297 Ry Harris-Foulkes estimate = -5909.25692819 Ry estimated scf accuracy < 90045.96591494 Ry iteration #537 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.800E-04 0.000E+00 total cpu time spent up to now is 6133.8 secs total energy = 96.03700258 Ry Harris-Foulkes estimate = -4101.63246300 Ry estimated scf accuracy < 76338.71293316 Ry iteration #538 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.628E-04 0.000E+00 total cpu time spent up to now is 6145.0 secs total energy = 582.41868035 Ry Harris-Foulkes estimate = -3456.77642501 Ry estimated scf accuracy < 93370.00524975 Ry iteration #539 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.044E-04 0.000E+00 total cpu time spent up to now is 6156.1 secs total energy = 584.16984701 Ry Harris-Foulkes estimate = -3452.67638711 Ry estimated scf accuracy < 93365.18376633 Ry iteration #540 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.861E-04 0.000E+00 total cpu time spent up to now is 6167.5 secs total energy = 81.70498613 Ry Harris-Foulkes estimate = -4107.74676767 Ry estimated scf accuracy < 76333.77593952 Ry iteration #541 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 7.342E-04 0.000E+00 total cpu time spent up to now is 6179.0 secs total energy = 585.56800052 Ry Harris-Foulkes estimate = -4906.75451675 Ry estimated scf accuracy < 115270.87652103 Ry iteration #542 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.388E-04 0.000E+00 total cpu time spent up to now is 6189.7 secs total energy = 799.17706840 Ry Harris-Foulkes estimate = -4902.09999964 Ry estimated scf accuracy < 115268.93607271 Ry iteration #543 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.736E-04 0.000E+00 total cpu time spent up to now is 6201.0 secs total energy = -7.55189219 Ry Harris-Foulkes estimate = -4765.28704219 Ry estimated scf accuracy < 94033.25927565 Ry iteration #544 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.935E-04 0.000E+00 total cpu time spent up to now is 6212.6 secs total energy = -366.54580832 Ry Harris-Foulkes estimate = -4762.89074193 Ry estimated scf accuracy < 94042.06081900 Ry iteration #545 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.412E-04 0.000E+00 total cpu time spent up to now is 6223.6 secs total energy = -848.44995698 Ry Harris-Foulkes estimate = -5914.47282438 Ry estimated scf accuracy < 90054.27352968 Ry iteration #546 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.263E-04 0.000E+00 total cpu time spent up to now is 6234.7 secs total energy = -1249.65944218 Ry Harris-Foulkes estimate = -5910.45488106 Ry estimated scf accuracy < 90045.14520319 Ry iteration #547 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.819E-04 0.000E+00 total cpu time spent up to now is 6247.0 secs total energy = 96.46339541 Ry Harris-Foulkes estimate = -4101.96841981 Ry estimated scf accuracy < 76340.99889990 Ry iteration #548 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.658E-04 0.000E+00 total cpu time spent up to now is 6258.3 secs total energy = 582.76414081 Ry Harris-Foulkes estimate = -3455.14043423 Ry estimated scf accuracy < 93370.42307107 Ry iteration #549 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.064E-04 0.000E+00 total cpu time spent up to now is 6269.5 secs total energy = 583.99688852 Ry Harris-Foulkes estimate = -3453.45648439 Ry estimated scf accuracy < 93363.77670381 Ry iteration #550 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.884E-04 0.000E+00 total cpu time spent up to now is 6280.8 secs total energy = 81.11350155 Ry Harris-Foulkes estimate = -4108.21462311 Ry estimated scf accuracy < 76334.84914312 Ry iteration #551 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.8 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 6291.8 secs total energy = 586.86890540 Ry Harris-Foulkes estimate = -4903.19106504 Ry estimated scf accuracy < 115265.47193990 Ry iteration #552 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.378E-04 0.000E+00 total cpu time spent up to now is 6302.5 secs total energy = 798.95261687 Ry Harris-Foulkes estimate = -4903.81426573 Ry estimated scf accuracy < 115273.90513741 Ry iteration #553 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.728E-04 0.000E+00 total cpu time spent up to now is 6313.6 secs total energy = -7.92959658 Ry Harris-Foulkes estimate = -4766.09326290 Ry estimated scf accuracy < 94040.08847025 Ry iteration #554 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.916E-04 0.000E+00 total cpu time spent up to now is 6325.3 secs total energy = -366.82011814 Ry Harris-Foulkes estimate = -4761.96507217 Ry estimated scf accuracy < 94038.67226521 Ry iteration #555 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.409E-04 0.000E+00 total cpu time spent up to now is 6336.3 secs total energy = -848.90821251 Ry Harris-Foulkes estimate = -5913.98368135 Ry estimated scf accuracy < 90053.91115865 Ry iteration #556 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.248E-04 0.000E+00 total cpu time spent up to now is 6347.6 secs total energy = -1249.19396057 Ry Harris-Foulkes estimate = -5911.51716493 Ry estimated scf accuracy < 90047.69569569 Ry iteration #557 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.795E-04 0.000E+00 total cpu time spent up to now is 6359.7 secs total energy = 96.38952432 Ry Harris-Foulkes estimate = -4102.87773872 Ry estimated scf accuracy < 76340.94257960 Ry iteration #558 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.619E-04 0.000E+00 total cpu time spent up to now is 6371.2 secs total energy = 583.12810556 Ry Harris-Foulkes estimate = -3454.27565235 Ry estimated scf accuracy < 93363.30659866 Ry iteration #559 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.030E-04 0.000E+00 total cpu time spent up to now is 6382.3 secs total energy = 583.10066547 Ry Harris-Foulkes estimate = -3453.97790271 Ry estimated scf accuracy < 93358.79242465 Ry iteration #560 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.853E-04 0.000E+00 total cpu time spent up to now is 6393.7 secs total energy = 80.77874983 Ry Harris-Foulkes estimate = -4107.26698704 Ry estimated scf accuracy < 76326.94468781 Ry iteration #561 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.343E-04 0.000E+00 total cpu time spent up to now is 6404.8 secs total energy = 587.38670749 Ry Harris-Foulkes estimate = -4905.21071930 Ry estimated scf accuracy < 115266.11697373 Ry iteration #562 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.393E-04 0.000E+00 total cpu time spent up to now is 6415.5 secs total energy = 798.14426752 Ry Harris-Foulkes estimate = -4903.42962359 Ry estimated scf accuracy < 115271.03560408 Ry iteration #563 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.737E-04 0.000E+00 total cpu time spent up to now is 6426.7 secs total energy = -8.12077545 Ry Harris-Foulkes estimate = -4763.36276677 Ry estimated scf accuracy < 94028.10587382 Ry iteration #564 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.931E-04 0.000E+00 total cpu time spent up to now is 6438.8 secs total energy = -367.21101409 Ry Harris-Foulkes estimate = -4761.59440130 Ry estimated scf accuracy < 94033.08020363 Ry iteration #565 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.415E-04 0.000E+00 total cpu time spent up to now is 6449.8 secs total energy = -849.21788303 Ry Harris-Foulkes estimate = -5911.76461930 Ry estimated scf accuracy < 90050.44074329 Ry iteration #566 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.263E-04 0.000E+00 total cpu time spent up to now is 6461.1 secs total energy = -1248.88643375 Ry Harris-Foulkes estimate = -5910.33504425 Ry estimated scf accuracy < 90046.66975925 Ry iteration #567 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.822E-04 0.000E+00 total cpu time spent up to now is 6473.4 secs total energy = 96.68934917 Ry Harris-Foulkes estimate = -4102.17635988 Ry estimated scf accuracy < 76342.14007795 Ry iteration #568 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.647E-04 0.000E+00 total cpu time spent up to now is 6484.8 secs total energy = 583.44484135 Ry Harris-Foulkes estimate = -3455.02292907 Ry estimated scf accuracy < 93362.57910406 Ry iteration #569 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.052E-04 0.000E+00 total cpu time spent up to now is 6496.0 secs total energy = 582.58527931 Ry Harris-Foulkes estimate = -3454.68843399 Ry estimated scf accuracy < 93359.48244377 Ry iteration #570 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.866E-04 0.000E+00 total cpu time spent up to now is 6507.4 secs total energy = 81.13286855 Ry Harris-Foulkes estimate = -4106.98494500 Ry estimated scf accuracy < 76328.02664689 Ry iteration #571 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.345E-04 0.000E+00 total cpu time spent up to now is 6518.5 secs total energy = 587.28382961 Ry Harris-Foulkes estimate = -4907.53094894 Ry estimated scf accuracy < 115271.16007816 Ry iteration #572 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.379E-04 0.000E+00 total cpu time spent up to now is 6529.2 secs total energy = 797.48729074 Ry Harris-Foulkes estimate = -4904.94032772 Ry estimated scf accuracy < 115272.40936837 Ry iteration #573 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 6540.4 secs total energy = -7.93538360 Ry Harris-Foulkes estimate = -4762.26932742 Ry estimated scf accuracy < 94023.46501091 Ry iteration #574 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.913E-04 0.000E+00 total cpu time spent up to now is 6552.2 secs total energy = -367.06891343 Ry Harris-Foulkes estimate = -4761.04433732 Ry estimated scf accuracy < 94036.91043311 Ry iteration #575 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.396E-04 0.000E+00 total cpu time spent up to now is 6563.2 secs total energy = -848.88984283 Ry Harris-Foulkes estimate = -5911.46079186 Ry estimated scf accuracy < 90052.20111333 Ry iteration #576 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.247E-04 0.000E+00 total cpu time spent up to now is 6574.6 secs total energy = -1248.54927279 Ry Harris-Foulkes estimate = -5910.17663075 Ry estimated scf accuracy < 90045.10847530 Ry iteration #577 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.801E-04 0.000E+00 total cpu time spent up to now is 6586.7 secs total energy = 96.74636352 Ry Harris-Foulkes estimate = -4103.18087392 Ry estimated scf accuracy < 76346.69070179 Ry iteration #578 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.621E-04 0.000E+00 total cpu time spent up to now is 6598.1 secs total energy = 583.73427785 Ry Harris-Foulkes estimate = -3454.85007318 Ry estimated scf accuracy < 93366.65779672 Ry iteration #579 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.031E-04 0.000E+00 total cpu time spent up to now is 6609.2 secs total energy = 582.03280110 Ry Harris-Foulkes estimate = -3454.37857318 Ry estimated scf accuracy < 93361.26135456 Ry iteration #580 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.851E-04 0.000E+00 total cpu time spent up to now is 6620.5 secs total energy = 81.08534859 Ry Harris-Foulkes estimate = -4105.45589755 Ry estimated scf accuracy < 76320.81279106 Ry iteration #581 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 7.338E-04 0.000E+00 total cpu time spent up to now is 6631.7 secs total energy = 586.90923789 Ry Harris-Foulkes estimate = -4907.76771035 Ry estimated scf accuracy < 115271.38794698 Ry iteration #582 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.370E-04 0.000E+00 total cpu time spent up to now is 6642.4 secs total energy = 797.39963961 Ry Harris-Foulkes estimate = -4902.92258276 Ry estimated scf accuracy < 115270.51472961 Ry iteration #583 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.712E-04 0.000E+00 total cpu time spent up to now is 6653.7 secs total energy = -7.54148646 Ry Harris-Foulkes estimate = -4763.04483838 Ry estimated scf accuracy < 94026.13257727 Ry iteration #584 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.906E-04 0.000E+00 total cpu time spent up to now is 6665.4 secs total energy = -367.36274696 Ry Harris-Foulkes estimate = -4762.38285123 Ry estimated scf accuracy < 94040.76217399 Ry iteration #585 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.382E-04 0.000E+00 total cpu time spent up to now is 6676.3 secs total energy = -847.91350951 Ry Harris-Foulkes estimate = -5909.02948574 Ry estimated scf accuracy < 90049.76367774 Ry iteration #586 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.244E-04 0.000E+00 total cpu time spent up to now is 6687.5 secs total energy = -1248.95886354 Ry Harris-Foulkes estimate = -5913.61523989 Ry estimated scf accuracy < 90049.43971058 Ry iteration #587 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.803E-04 0.000E+00 total cpu time spent up to now is 6699.7 secs total energy = 96.75877856 Ry Harris-Foulkes estimate = -4104.37091947 Ry estimated scf accuracy < 76354.56803349 Ry iteration #588 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.632E-04 0.000E+00 total cpu time spent up to now is 6711.0 secs total energy = 583.41181615 Ry Harris-Foulkes estimate = -3454.40625398 Ry estimated scf accuracy < 93362.41507152 Ry iteration #589 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.044E-04 0.000E+00 total cpu time spent up to now is 6722.1 secs total energy = 581.97354396 Ry Harris-Foulkes estimate = -3454.33782917 Ry estimated scf accuracy < 93363.47867385 Ry iteration #590 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 6733.4 secs total energy = 81.19275802 Ry Harris-Foulkes estimate = -4104.29775172 Ry estimated scf accuracy < 76315.45749687 Ry iteration #591 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.329E-04 0.000E+00 total cpu time spent up to now is 6744.5 secs total energy = 587.23747756 Ry Harris-Foulkes estimate = -4905.70255875 Ry estimated scf accuracy < 115271.83199805 Ry iteration #592 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.370E-04 0.000E+00 total cpu time spent up to now is 6755.3 secs total energy = 797.50990561 Ry Harris-Foulkes estimate = -4903.58510876 Ry estimated scf accuracy < 115273.45005175 Ry iteration #593 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.718E-04 0.000E+00 total cpu time spent up to now is 6766.4 secs total energy = -7.45180096 Ry Harris-Foulkes estimate = -4763.71809137 Ry estimated scf accuracy < 94030.19523928 Ry iteration #594 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.912E-04 0.000E+00 total cpu time spent up to now is 6778.3 secs total energy = -367.29300780 Ry Harris-Foulkes estimate = -4761.96487426 Ry estimated scf accuracy < 94044.20860319 Ry iteration #595 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.387E-04 0.000E+00 total cpu time spent up to now is 6790.2 secs total energy = -846.71301237 Ry Harris-Foulkes estimate = -5907.27200812 Ry estimated scf accuracy < 90047.80746749 Ry iteration #596 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.239E-04 0.000E+00 total cpu time spent up to now is 6801.3 secs total energy = -1250.23637863 Ry Harris-Foulkes estimate = -5917.32266586 Ry estimated scf accuracy < 90052.29258211 Ry iteration #597 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.792E-04 0.000E+00 total cpu time spent up to now is 6813.5 secs total energy = 96.37883842 Ry Harris-Foulkes estimate = -4105.14725740 Ry estimated scf accuracy < 76355.69487842 Ry iteration #598 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.623E-04 0.000E+00 total cpu time spent up to now is 6824.9 secs total energy = 583.60640487 Ry Harris-Foulkes estimate = -3454.67187937 Ry estimated scf accuracy < 93364.23078776 Ry iteration #599 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.035E-04 0.000E+00 total cpu time spent up to now is 6836.0 secs total energy = 581.95402857 Ry Harris-Foulkes estimate = -3454.22600448 Ry estimated scf accuracy < 93365.48797939 Ry iteration #600 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.856E-04 0.000E+00 total cpu time spent up to now is 6847.3 secs total energy = 81.88716686 Ry Harris-Foulkes estimate = -4104.46323603 Ry estimated scf accuracy < 76317.39854620 Ry iteration #601 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.334E-04 0.000E+00 total cpu time spent up to now is 6858.4 secs total energy = 587.29282029 Ry Harris-Foulkes estimate = -4905.81988151 Ry estimated scf accuracy < 115270.13202256 Ry iteration #602 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.376E-04 0.000E+00 total cpu time spent up to now is 6869.1 secs total energy = 798.21894248 Ry Harris-Foulkes estimate = -4900.27476062 Ry estimated scf accuracy < 115269.37562032 Ry iteration #603 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 6880.4 secs total energy = -7.81150081 Ry Harris-Foulkes estimate = -4764.93572566 Ry estimated scf accuracy < 94025.96501417 Ry iteration #604 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 6892.3 secs total energy = -367.28971313 Ry Harris-Foulkes estimate = -4762.98404551 Ry estimated scf accuracy < 94048.72005418 Ry iteration #605 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.402E-04 0.000E+00 total cpu time spent up to now is 6903.3 secs total energy = -846.19539789 Ry Harris-Foulkes estimate = -5908.49241296 Ry estimated scf accuracy < 90048.93996313 Ry iteration #606 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.253E-04 0.000E+00 total cpu time spent up to now is 6914.5 secs total energy = -1251.26020114 Ry Harris-Foulkes estimate = -5916.84569645 Ry estimated scf accuracy < 90050.78323884 Ry iteration #607 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.816E-04 0.000E+00 total cpu time spent up to now is 6926.7 secs total energy = 96.26602712 Ry Harris-Foulkes estimate = -4104.65746313 Ry estimated scf accuracy < 76355.90460232 Ry iteration #608 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.639E-04 0.000E+00 total cpu time spent up to now is 6938.0 secs total energy = 583.23715180 Ry Harris-Foulkes estimate = -3455.92054268 Ry estimated scf accuracy < 93360.71130180 Ry iteration #609 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.063E-04 0.000E+00 total cpu time spent up to now is 6949.1 secs total energy = 582.13532284 Ry Harris-Foulkes estimate = -3453.64321974 Ry estimated scf accuracy < 93363.36692096 Ry iteration #610 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.873E-04 0.000E+00 total cpu time spent up to now is 6960.4 secs total energy = 82.61203451 Ry Harris-Foulkes estimate = -4104.72651512 Ry estimated scf accuracy < 76319.82484030 Ry iteration #611 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.370E-04 0.000E+00 total cpu time spent up to now is 6971.5 secs total energy = 586.84423013 Ry Harris-Foulkes estimate = -4908.66929280 Ry estimated scf accuracy < 115273.58860170 Ry iteration #612 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.417E-04 0.000E+00 total cpu time spent up to now is 6982.2 secs total energy = 798.32495677 Ry Harris-Foulkes estimate = -4900.04409464 Ry estimated scf accuracy < 115266.36781229 Ry iteration #613 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 3.747E-04 0.000E+00 total cpu time spent up to now is 6993.2 secs total energy = -7.86429268 Ry Harris-Foulkes estimate = -4763.09868859 Ry estimated scf accuracy < 94021.54578520 Ry iteration #614 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.949E-04 0.000E+00 total cpu time spent up to now is 7004.9 secs total energy = -367.19816942 Ry Harris-Foulkes estimate = -4762.45600077 Ry estimated scf accuracy < 94048.54748040 Ry iteration #615 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.432E-04 0.000E+00 total cpu time spent up to now is 7016.0 secs total energy = -846.09889251 Ry Harris-Foulkes estimate = -5909.12220539 Ry estimated scf accuracy < 90049.19427927 Ry iteration #616 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.280E-04 0.000E+00 total cpu time spent up to now is 7027.3 secs total energy = -1251.67226253 Ry Harris-Foulkes estimate = -5916.33738968 Ry estimated scf accuracy < 90051.67101204 Ry iteration #617 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.830E-04 0.000E+00 total cpu time spent up to now is 7039.9 secs total energy = 95.78858613 Ry Harris-Foulkes estimate = -4104.67881145 Ry estimated scf accuracy < 76350.80301518 Ry iteration #618 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.655E-04 0.000E+00 total cpu time spent up to now is 7051.4 secs total energy = 582.66598140 Ry Harris-Foulkes estimate = -3455.94444784 Ry estimated scf accuracy < 93355.22219968 Ry iteration #619 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.068E-04 0.000E+00 total cpu time spent up to now is 7062.5 secs total energy = 582.92412205 Ry Harris-Foulkes estimate = -3452.71808737 Ry estimated scf accuracy < 93364.64877382 Ry iteration #620 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.873E-04 0.000E+00 total cpu time spent up to now is 7073.9 secs total energy = 82.74019483 Ry Harris-Foulkes estimate = -4105.45858758 Ry estimated scf accuracy < 76321.35542794 Ry iteration #621 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.352E-04 0.000E+00 total cpu time spent up to now is 7085.0 secs total energy = 586.18070747 Ry Harris-Foulkes estimate = -4910.71956812 Ry estimated scf accuracy < 115275.17995021 Ry iteration #622 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.380E-04 0.000E+00 total cpu time spent up to now is 7095.7 secs total energy = 798.62967572 Ry Harris-Foulkes estimate = -4901.28404070 Ry estimated scf accuracy < 115268.82768799 Ry iteration #623 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.722E-04 0.000E+00 total cpu time spent up to now is 7106.8 secs total energy = -7.66167071 Ry Harris-Foulkes estimate = -4761.15552812 Ry estimated scf accuracy < 94014.78251816 Ry iteration #624 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.918E-04 0.000E+00 total cpu time spent up to now is 7118.6 secs total energy = -366.95316959 Ry Harris-Foulkes estimate = -4762.14147018 Ry estimated scf accuracy < 94048.06972413 Ry iteration #625 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.404E-04 0.000E+00 total cpu time spent up to now is 7129.7 secs total energy = -846.55789509 Ry Harris-Foulkes estimate = -5910.16349463 Ry estimated scf accuracy < 90049.36132339 Ry iteration #626 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.254E-04 0.000E+00 total cpu time spent up to now is 7140.9 secs total energy = -1251.41525324 Ry Harris-Foulkes estimate = -5913.46788476 Ry estimated scf accuracy < 90049.62686566 Ry iteration #627 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.1 negative rho (up, down): 2.800E-04 0.000E+00 total cpu time spent up to now is 7153.1 secs total energy = 95.75525302 Ry Harris-Foulkes estimate = -4103.58629232 Ry estimated scf accuracy < 76348.10165281 Ry iteration #628 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.617E-04 0.000E+00 total cpu time spent up to now is 7164.4 secs total energy = 582.50927117 Ry Harris-Foulkes estimate = -3456.21739506 Ry estimated scf accuracy < 93357.36341035 Ry iteration #629 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.035E-04 0.000E+00 total cpu time spent up to now is 7175.6 secs total energy = 583.21922375 Ry Harris-Foulkes estimate = -3453.27473653 Ry estimated scf accuracy < 93365.52180211 Ry iteration #630 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.854E-04 0.000E+00 total cpu time spent up to now is 7186.8 secs total energy = 82.27635285 Ry Harris-Foulkes estimate = -4106.40234504 Ry estimated scf accuracy < 76324.74570610 Ry iteration #631 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.353E-04 0.000E+00 total cpu time spent up to now is 7198.0 secs total energy = 586.08025833 Ry Harris-Foulkes estimate = -4908.50860284 Ry estimated scf accuracy < 115274.89803081 Ry iteration #632 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.377E-04 0.000E+00 total cpu time spent up to now is 7208.8 secs total energy = 798.97413978 Ry Harris-Foulkes estimate = -4901.30422317 Ry estimated scf accuracy < 115269.09906716 Ry iteration #633 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 7219.8 secs total energy = -7.39348927 Ry Harris-Foulkes estimate = -4762.57327076 Ry estimated scf accuracy < 94017.65378570 Ry iteration #634 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.921E-04 0.000E+00 total cpu time spent up to now is 7231.4 secs total energy = -366.94900893 Ry Harris-Foulkes estimate = -4762.21074483 Ry estimated scf accuracy < 94047.72140642 Ry iteration #635 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.400E-04 0.000E+00 total cpu time spent up to now is 7242.5 secs total energy = -847.09329450 Ry Harris-Foulkes estimate = -5911.68084934 Ry estimated scf accuracy < 90050.54390530 Ry iteration #636 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.258E-04 0.000E+00 total cpu time spent up to now is 7253.9 secs total energy = -1250.87575843 Ry Harris-Foulkes estimate = -5912.20858055 Ry estimated scf accuracy < 90047.82147064 Ry iteration #637 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.808E-04 0.000E+00 total cpu time spent up to now is 7266.2 secs total energy = 95.64899895 Ry Harris-Foulkes estimate = -4103.04886327 Ry estimated scf accuracy < 76342.61986375 Ry iteration #638 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.625E-04 0.000E+00 total cpu time spent up to now is 7277.5 secs total energy = 582.54195687 Ry Harris-Foulkes estimate = -3456.20691188 Ry estimated scf accuracy < 93359.14014308 Ry iteration #639 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.033E-04 0.000E+00 total cpu time spent up to now is 7288.7 secs total energy = 583.29467849 Ry Harris-Foulkes estimate = -3453.18160236 Ry estimated scf accuracy < 93363.42481404 Ry iteration #640 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.846E-04 0.000E+00 total cpu time spent up to now is 7300.1 secs total energy = 82.24717630 Ry Harris-Foulkes estimate = -4106.71730662 Ry estimated scf accuracy < 76329.01043270 Ry iteration #641 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.326E-04 0.000E+00 total cpu time spent up to now is 7311.4 secs total energy = 585.81652227 Ry Harris-Foulkes estimate = -4909.36847850 Ry estimated scf accuracy < 115274.90676938 Ry iteration #642 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.8 negative rho (up, down): 7.360E-04 0.000E+00 total cpu time spent up to now is 7322.2 secs total energy = 798.66017734 Ry Harris-Foulkes estimate = -4902.93654195 Ry estimated scf accuracy < 115270.98548676 Ry iteration #643 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.711E-04 0.000E+00 total cpu time spent up to now is 7333.5 secs total energy = -7.19511873 Ry Harris-Foulkes estimate = -4762.09343172 Ry estimated scf accuracy < 94018.47589115 Ry iteration #644 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.905E-04 0.000E+00 total cpu time spent up to now is 7345.0 secs total energy = -366.84194992 Ry Harris-Foulkes estimate = -4761.52050121 Ry estimated scf accuracy < 94043.36499143 Ry iteration #645 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.388E-04 0.000E+00 total cpu time spent up to now is 7355.9 secs total energy = -847.77786351 Ry Harris-Foulkes estimate = -5912.48065130 Ry estimated scf accuracy < 90051.68267795 Ry iteration #646 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.243E-04 0.000E+00 total cpu time spent up to now is 7367.2 secs total energy = -1249.92555140 Ry Harris-Foulkes estimate = -5910.36104480 Ry estimated scf accuracy < 90047.55592112 Ry iteration #647 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.801E-04 0.000E+00 total cpu time spent up to now is 7379.7 secs total energy = 95.99631414 Ry Harris-Foulkes estimate = -4102.75534580 Ry estimated scf accuracy < 76343.08874596 Ry iteration #648 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.623E-04 0.000E+00 total cpu time spent up to now is 7391.0 secs total energy = 582.92847745 Ry Harris-Foulkes estimate = -3456.01415137 Ry estimated scf accuracy < 93366.84549678 Ry iteration #649 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.048E-04 0.000E+00 total cpu time spent up to now is 7402.1 secs total energy = 582.97496575 Ry Harris-Foulkes estimate = -3453.67768629 Ry estimated scf accuracy < 93362.26266467 Ry iteration #650 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.864E-04 0.000E+00 total cpu time spent up to now is 7413.4 secs total energy = 81.72594735 Ry Harris-Foulkes estimate = -4106.89746727 Ry estimated scf accuracy < 76328.90734477 Ry iteration #651 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.342E-04 0.000E+00 total cpu time spent up to now is 7424.3 secs total energy = 585.86701432 Ry Harris-Foulkes estimate = -4907.63606979 Ry estimated scf accuracy < 115270.59475740 Ry iteration #652 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.382E-04 0.000E+00 total cpu time spent up to now is 7435.0 secs total energy = 798.73970610 Ry Harris-Foulkes estimate = -4901.50595177 Ry estimated scf accuracy < 115269.74916901 Ry iteration #653 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 7446.2 secs total energy = -7.15169170 Ry Harris-Foulkes estimate = -4764.10023443 Ry estimated scf accuracy < 94027.58118812 Ry iteration #654 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.920E-04 0.000E+00 total cpu time spent up to now is 7458.0 secs total energy = -366.99010028 Ry Harris-Foulkes estimate = -4762.41235748 Ry estimated scf accuracy < 94044.40514841 Ry iteration #655 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.404E-04 0.000E+00 total cpu time spent up to now is 7468.9 secs total energy = -848.01367326 Ry Harris-Foulkes estimate = -5913.11929634 Ry estimated scf accuracy < 90053.79277218 Ry iteration #656 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.261E-04 0.000E+00 total cpu time spent up to now is 7480.0 secs total energy = -1249.59482083 Ry Harris-Foulkes estimate = -5911.63338642 Ry estimated scf accuracy < 90047.47117021 Ry iteration #657 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.811E-04 0.000E+00 total cpu time spent up to now is 7492.2 secs total energy = 96.46517333 Ry Harris-Foulkes estimate = -4102.50772947 Ry estimated scf accuracy < 76347.35906779 Ry iteration #658 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.636E-04 0.000E+00 total cpu time spent up to now is 7503.7 secs total energy = 583.05697325 Ry Harris-Foulkes estimate = -3454.89516929 Ry estimated scf accuracy < 93366.37167900 Ry iteration #659 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.051E-04 0.000E+00 total cpu time spent up to now is 7514.8 secs total energy = 583.14180412 Ry Harris-Foulkes estimate = -3453.62477260 Ry estimated scf accuracy < 93365.32348215 Ry iteration #660 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.869E-04 0.000E+00 total cpu time spent up to now is 7526.0 secs total energy = 81.41657752 Ry Harris-Foulkes estimate = -4106.68423895 Ry estimated scf accuracy < 76328.11474374 Ry iteration #661 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 7537.1 secs total energy = 586.48567509 Ry Harris-Foulkes estimate = -4905.82746611 Ry estimated scf accuracy < 115270.68095038 Ry iteration #662 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.385E-04 0.000E+00 total cpu time spent up to now is 7547.8 secs total energy = 798.82979294 Ry Harris-Foulkes estimate = -4902.12582517 Ry estimated scf accuracy < 115271.97987205 Ry iteration #663 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.735E-04 0.000E+00 total cpu time spent up to now is 7558.9 secs total energy = -7.43269528 Ry Harris-Foulkes estimate = -4764.44339479 Ry estimated scf accuracy < 94027.14151140 Ry iteration #664 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.925E-04 0.000E+00 total cpu time spent up to now is 7570.4 secs total energy = -367.49306022 Ry Harris-Foulkes estimate = -4763.45558607 Ry estimated scf accuracy < 94043.43535598 Ry iteration #665 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.405E-04 0.000E+00 total cpu time spent up to now is 7581.5 secs total energy = -848.28782694 Ry Harris-Foulkes estimate = -5912.51047598 Ry estimated scf accuracy < 90052.64102189 Ry iteration #666 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.260E-04 0.000E+00 total cpu time spent up to now is 7592.6 secs total energy = -1249.62646632 Ry Harris-Foulkes estimate = -5912.65152996 Ry estimated scf accuracy < 90047.40492402 Ry iteration #667 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.804E-04 0.000E+00 total cpu time spent up to now is 7604.9 secs total energy = 96.49971441 Ry Harris-Foulkes estimate = -4102.73884083 Ry estimated scf accuracy < 76346.05101944 Ry iteration #668 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.631E-04 0.000E+00 total cpu time spent up to now is 7616.2 secs total energy = 583.44425178 Ry Harris-Foulkes estimate = -3454.60172956 Ry estimated scf accuracy < 93365.47210874 Ry iteration #669 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.043E-04 0.000E+00 total cpu time spent up to now is 7627.4 secs total energy = 582.99764667 Ry Harris-Foulkes estimate = -3453.84728019 Ry estimated scf accuracy < 93365.04206014 Ry iteration #670 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.861E-04 0.000E+00 total cpu time spent up to now is 7639.1 secs total energy = 81.17732829 Ry Harris-Foulkes estimate = -4106.17096884 Ry estimated scf accuracy < 76320.93280615 Ry iteration #671 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.341E-04 0.000E+00 total cpu time spent up to now is 7650.2 secs total energy = 586.89355499 Ry Harris-Foulkes estimate = -4906.37695587 Ry estimated scf accuracy < 115271.39025179 Ry iteration #672 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.383E-04 0.000E+00 total cpu time spent up to now is 7660.9 secs total energy = 798.42815364 Ry Harris-Foulkes estimate = -4903.33380464 Ry estimated scf accuracy < 115269.92249171 Ry iteration #673 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.728E-04 0.000E+00 total cpu time spent up to now is 7671.9 secs total energy = -7.60433718 Ry Harris-Foulkes estimate = -4764.06861095 Ry estimated scf accuracy < 94027.49823856 Ry iteration #674 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.918E-04 0.000E+00 total cpu time spent up to now is 7683.8 secs total energy = -367.75729792 Ry Harris-Foulkes estimate = -4762.80033136 Ry estimated scf accuracy < 94041.65731380 Ry iteration #675 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.403E-04 0.000E+00 total cpu time spent up to now is 7695.0 secs total energy = -847.98701441 Ry Harris-Foulkes estimate = -5909.45617115 Ry estimated scf accuracy < 90049.80892904 Ry iteration #676 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.252E-04 0.000E+00 total cpu time spent up to now is 7706.2 secs total energy = -1249.66226826 Ry Harris-Foulkes estimate = -5912.94800973 Ry estimated scf accuracy < 90047.80511815 Ry iteration #677 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.806E-04 0.000E+00 total cpu time spent up to now is 7718.3 secs total energy = 96.45027359 Ry Harris-Foulkes estimate = -4104.02718586 Ry estimated scf accuracy < 76349.31615847 Ry iteration #678 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.632E-04 0.000E+00 total cpu time spent up to now is 7729.8 secs total energy = 583.28021730 Ry Harris-Foulkes estimate = -3454.66073842 Ry estimated scf accuracy < 93359.66877014 Ry iteration #679 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.044E-04 0.000E+00 total cpu time spent up to now is 7741.1 secs total energy = 582.25476789 Ry Harris-Foulkes estimate = -3454.22819044 Ry estimated scf accuracy < 93356.98362591 Ry iteration #680 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 7752.5 secs total energy = 81.31160427 Ry Harris-Foulkes estimate = -4105.32917846 Ry estimated scf accuracy < 76318.12941632 Ry iteration #681 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.331E-04 0.000E+00 total cpu time spent up to now is 7763.5 secs total energy = 587.38320189 Ry Harris-Foulkes estimate = -4906.09597958 Ry estimated scf accuracy < 115269.82367982 Ry iteration #682 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.369E-04 0.000E+00 total cpu time spent up to now is 7774.2 secs total energy = 797.55087555 Ry Harris-Foulkes estimate = -4905.48682596 Ry estimated scf accuracy < 115274.07995737 Ry iteration #683 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.714E-04 0.000E+00 total cpu time spent up to now is 7785.3 secs total energy = -8.13582412 Ry Harris-Foulkes estimate = -4762.77223720 Ry estimated scf accuracy < 94022.02719241 Ry iteration #684 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.904E-04 0.000E+00 total cpu time spent up to now is 7796.8 secs total energy = -367.08992902 Ry Harris-Foulkes estimate = -4759.11513596 Ry estimated scf accuracy < 94037.34459353 Ry iteration #685 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.388E-04 0.000E+00 total cpu time spent up to now is 7807.7 secs total energy = -847.17400866 Ry Harris-Foulkes estimate = -5907.40945316 Ry estimated scf accuracy < 90047.36758768 Ry iteration #686 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.233E-04 0.000E+00 total cpu time spent up to now is 7818.8 secs total energy = -1250.07637793 Ry Harris-Foulkes estimate = -5914.12422447 Ry estimated scf accuracy < 90048.75332169 Ry iteration #687 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.789E-04 0.000E+00 total cpu time spent up to now is 7831.1 secs total energy = 96.31992073 Ry Harris-Foulkes estimate = -4104.51852478 Ry estimated scf accuracy < 76351.41955942 Ry iteration #688 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.608E-04 0.000E+00 total cpu time spent up to now is 7842.5 secs total energy = 583.48379612 Ry Harris-Foulkes estimate = -3455.46265536 Ry estimated scf accuracy < 93366.05279120 Ry iteration #689 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.022E-04 0.000E+00 total cpu time spent up to now is 7853.5 secs total energy = 582.14475735 Ry Harris-Foulkes estimate = -3454.35790964 Ry estimated scf accuracy < 93362.69330397 Ry iteration #690 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.843E-04 0.000E+00 total cpu time spent up to now is 7864.8 secs total energy = 81.66303671 Ry Harris-Foulkes estimate = -4105.19666168 Ry estimated scf accuracy < 76319.98509352 Ry iteration #691 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.324E-04 0.000E+00 total cpu time spent up to now is 7875.8 secs total energy = 587.18009347 Ry Harris-Foulkes estimate = -4906.18490434 Ry estimated scf accuracy < 115266.89710897 Ry iteration #692 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.359E-04 0.000E+00 total cpu time spent up to now is 7886.4 secs total energy = 797.61860652 Ry Harris-Foulkes estimate = -4902.15302252 Ry estimated scf accuracy < 115270.06767017 Ry iteration #693 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.706E-04 0.000E+00 total cpu time spent up to now is 7897.7 secs total energy = -7.94603700 Ry Harris-Foulkes estimate = -4765.05426790 Ry estimated scf accuracy < 94028.06446329 Ry iteration #694 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.904E-04 0.000E+00 total cpu time spent up to now is 7909.4 secs total energy = -366.63622640 Ry Harris-Foulkes estimate = -4761.42843035 Ry estimated scf accuracy < 94047.11146931 Ry iteration #695 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.382E-04 0.000E+00 total cpu time spent up to now is 7920.3 secs total energy = -846.56975041 Ry Harris-Foulkes estimate = -5909.61119153 Ry estimated scf accuracy < 90048.92445410 Ry iteration #696 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.237E-04 0.000E+00 total cpu time spent up to now is 7931.6 secs total energy = -1250.56454458 Ry Harris-Foulkes estimate = -5915.55576690 Ry estimated scf accuracy < 90052.00476539 Ry iteration #697 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.789E-04 0.000E+00 total cpu time spent up to now is 7943.8 secs total energy = 96.07097851 Ry Harris-Foulkes estimate = -4104.30419051 Ry estimated scf accuracy < 76349.48545578 Ry iteration #698 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 7955.1 secs total energy = 583.32005432 Ry Harris-Foulkes estimate = -3455.68547598 Ry estimated scf accuracy < 93366.97728102 Ry iteration #699 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.024E-04 0.000E+00 total cpu time spent up to now is 7966.2 secs total energy = 582.55206217 Ry Harris-Foulkes estimate = -3453.18415981 Ry estimated scf accuracy < 93363.69671991 Ry iteration #700 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.850E-04 0.000E+00 total cpu time spent up to now is 7978.0 secs total energy = 82.11797609 Ry Harris-Foulkes estimate = -4106.10558643 Ry estimated scf accuracy < 76324.85900000 Ry iteration #701 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.334E-04 0.000E+00 total cpu time spent up to now is 7989.4 secs total energy = 586.84159151 Ry Harris-Foulkes estimate = -4907.07194504 Ry estimated scf accuracy < 115269.53371576 Ry iteration #702 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.353E-04 0.000E+00 total cpu time spent up to now is 8000.1 secs total energy = 798.33739078 Ry Harris-Foulkes estimate = -4900.87122016 Ry estimated scf accuracy < 115266.92905998 Ry iteration #703 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.697E-04 0.000E+00 total cpu time spent up to now is 8011.3 secs total energy = -8.15172479 Ry Harris-Foulkes estimate = -4765.10520739 Ry estimated scf accuracy < 94027.51412476 Ry iteration #704 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.895E-04 0.000E+00 total cpu time spent up to now is 8023.0 secs total energy = -366.60751906 Ry Harris-Foulkes estimate = -4762.10221689 Ry estimated scf accuracy < 94047.33133348 Ry iteration #705 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.371E-04 0.000E+00 total cpu time spent up to now is 8033.9 secs total energy = -846.79309259 Ry Harris-Foulkes estimate = -5910.76696404 Ry estimated scf accuracy < 90048.78926705 Ry iteration #706 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 4.237E-04 0.000E+00 total cpu time spent up to now is 8045.2 secs total energy = -1250.80340426 Ry Harris-Foulkes estimate = -5914.49478913 Ry estimated scf accuracy < 90050.54595436 Ry iteration #707 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.793E-04 0.000E+00 total cpu time spent up to now is 8057.5 secs total energy = 95.88812137 Ry Harris-Foulkes estimate = -4104.50884881 Ry estimated scf accuracy < 76351.60123045 Ry iteration #708 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.614E-04 0.000E+00 total cpu time spent up to now is 8068.8 secs total energy = 583.32156602 Ry Harris-Foulkes estimate = -3454.86253049 Ry estimated scf accuracy < 93361.56791856 Ry iteration #709 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.030E-04 0.000E+00 total cpu time spent up to now is 8079.9 secs total energy = 582.62820772 Ry Harris-Foulkes estimate = -3453.27490086 Ry estimated scf accuracy < 93362.84074093 Ry iteration #710 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.845E-04 0.000E+00 total cpu time spent up to now is 8091.2 secs total energy = 82.47484254 Ry Harris-Foulkes estimate = -4105.92356497 Ry estimated scf accuracy < 76328.00573459 Ry iteration #711 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.331E-04 0.000E+00 total cpu time spent up to now is 8102.4 secs total energy = 586.60399970 Ry Harris-Foulkes estimate = -4909.19966568 Ry estimated scf accuracy < 115276.99095990 Ry iteration #712 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.380E-04 0.000E+00 total cpu time spent up to now is 8113.0 secs total energy = 798.81413239 Ry Harris-Foulkes estimate = -4898.86928356 Ry estimated scf accuracy < 115267.47539143 Ry iteration #713 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 8124.1 secs total energy = -8.05822816 Ry Harris-Foulkes estimate = -4762.47512620 Ry estimated scf accuracy < 94018.62622002 Ry iteration #714 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.930E-04 0.000E+00 total cpu time spent up to now is 8135.7 secs total energy = -366.86010059 Ry Harris-Foulkes estimate = -4763.02959539 Ry estimated scf accuracy < 94048.10494049 Ry iteration #715 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.412E-04 0.000E+00 total cpu time spent up to now is 8146.6 secs total energy = -847.25662599 Ry Harris-Foulkes estimate = -5912.29103222 Ry estimated scf accuracy < 90051.58605336 Ry iteration #716 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.260E-04 0.000E+00 total cpu time spent up to now is 8157.9 secs total energy = -1250.86233989 Ry Harris-Foulkes estimate = -5913.87307247 Ry estimated scf accuracy < 90050.44134587 Ry iteration #717 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.822E-04 0.000E+00 total cpu time spent up to now is 8170.2 secs total energy = 95.95741114 Ry Harris-Foulkes estimate = -4103.50640646 Ry estimated scf accuracy < 76349.51524753 Ry iteration #718 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.654E-04 0.000E+00 total cpu time spent up to now is 8181.5 secs total energy = 583.11361653 Ry Harris-Foulkes estimate = -3455.49304525 Ry estimated scf accuracy < 93361.01877449 Ry iteration #719 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.070E-04 0.000E+00 total cpu time spent up to now is 8192.6 secs total energy = 583.32678288 Ry Harris-Foulkes estimate = -3453.23855774 Ry estimated scf accuracy < 93368.14538016 Ry iteration #720 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.878E-04 0.000E+00 total cpu time spent up to now is 8203.8 secs total energy = 81.89499071 Ry Harris-Foulkes estimate = -4105.82525209 Ry estimated scf accuracy < 76323.26425559 Ry iteration #721 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.338E-04 0.000E+00 total cpu time spent up to now is 8214.9 secs total energy = 586.64634046 Ry Harris-Foulkes estimate = -4907.98561080 Ry estimated scf accuracy < 115273.01452499 Ry iteration #722 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.381E-04 0.000E+00 total cpu time spent up to now is 8225.6 secs total energy = 799.07575761 Ry Harris-Foulkes estimate = -4900.98257297 Ry estimated scf accuracy < 115270.19716462 Ry iteration #723 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.722E-04 0.000E+00 total cpu time spent up to now is 8237.4 secs total energy = -7.54178264 Ry Harris-Foulkes estimate = -4763.12710754 Ry estimated scf accuracy < 94023.02864352 Ry iteration #724 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.920E-04 0.000E+00 total cpu time spent up to now is 8249.1 secs total energy = -367.31885405 Ry Harris-Foulkes estimate = -4763.71932886 Ry estimated scf accuracy < 94048.10087992 Ry iteration #725 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 4.395E-04 0.000E+00 total cpu time spent up to now is 8260.0 secs total energy = -847.60022047 Ry Harris-Foulkes estimate = -5910.99378032 Ry estimated scf accuracy < 90048.90388904 Ry iteration #726 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.249E-04 0.000E+00 total cpu time spent up to now is 8271.2 secs total energy = -1250.83246957 Ry Harris-Foulkes estimate = -5913.85382087 Ry estimated scf accuracy < 90049.15989965 Ry iteration #727 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.798E-04 0.000E+00 total cpu time spent up to now is 8283.7 secs total energy = 96.14890271 Ry Harris-Foulkes estimate = -4103.69155649 Ry estimated scf accuracy < 76350.47784166 Ry iteration #728 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.623E-04 0.000E+00 total cpu time spent up to now is 8295.1 secs total energy = 583.04834223 Ry Harris-Foulkes estimate = -3455.77385683 Ry estimated scf accuracy < 93360.24195608 Ry iteration #729 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.043E-04 0.000E+00 total cpu time spent up to now is 8306.3 secs total energy = 582.86146225 Ry Harris-Foulkes estimate = -3453.07230023 Ry estimated scf accuracy < 93358.61462670 Ry iteration #730 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.864E-04 0.000E+00 total cpu time spent up to now is 8317.5 secs total energy = 82.32881373 Ry Harris-Foulkes estimate = -4106.10936146 Ry estimated scf accuracy < 76327.38916239 Ry iteration #731 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.363E-04 0.000E+00 total cpu time spent up to now is 8328.7 secs total energy = 586.43891251 Ry Harris-Foulkes estimate = -4909.14097312 Ry estimated scf accuracy < 115277.05538025 Ry iteration #732 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.380E-04 0.000E+00 total cpu time spent up to now is 8339.3 secs total energy = 799.00790807 Ry Harris-Foulkes estimate = -4902.16307478 Ry estimated scf accuracy < 115270.66598614 Ry iteration #733 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.735E-04 0.000E+00 total cpu time spent up to now is 8350.6 secs total energy = -7.80182990 Ry Harris-Foulkes estimate = -4762.27990781 Ry estimated scf accuracy < 94019.02315037 Ry iteration #734 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.931E-04 0.000E+00 total cpu time spent up to now is 8362.4 secs total energy = -367.03505649 Ry Harris-Foulkes estimate = -4760.70169385 Ry estimated scf accuracy < 94042.62124760 Ry iteration #735 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.417E-04 0.000E+00 total cpu time spent up to now is 8373.3 secs total energy = -847.66530574 Ry Harris-Foulkes estimate = -5910.58224906 Ry estimated scf accuracy < 90048.76972288 Ry iteration #736 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.261E-04 0.000E+00 total cpu time spent up to now is 8384.5 secs total energy = -1250.58860672 Ry Harris-Foulkes estimate = -5913.31643112 Ry estimated scf accuracy < 90049.34506964 Ry iteration #737 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.819E-04 0.000E+00 total cpu time spent up to now is 8396.7 secs total energy = 95.92183368 Ry Harris-Foulkes estimate = -4104.37587670 Ry estimated scf accuracy < 76349.79162578 Ry iteration #738 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.643E-04 0.000E+00 total cpu time spent up to now is 8408.1 secs total energy = 583.09796248 Ry Harris-Foulkes estimate = -3455.68023092 Ry estimated scf accuracy < 93362.40228644 Ry iteration #739 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.050E-04 0.000E+00 total cpu time spent up to now is 8419.1 secs total energy = 583.10351448 Ry Harris-Foulkes estimate = -3453.46065057 Ry estimated scf accuracy < 93361.08899069 Ry iteration #740 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.866E-04 0.000E+00 total cpu time spent up to now is 8430.4 secs total energy = 81.93749105 Ry Harris-Foulkes estimate = -4105.34770605 Ry estimated scf accuracy < 76322.10353861 Ry iteration #741 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.347E-04 0.000E+00 total cpu time spent up to now is 8441.4 secs total energy = 586.35977814 Ry Harris-Foulkes estimate = -4908.94408012 Ry estimated scf accuracy < 115274.80683543 Ry iteration #742 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.392E-04 0.000E+00 total cpu time spent up to now is 8452.4 secs total energy = 798.43043867 Ry Harris-Foulkes estimate = -4905.00352709 Ry estimated scf accuracy < 115274.09425736 Ry iteration #743 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.736E-04 0.000E+00 total cpu time spent up to now is 8463.9 secs total energy = -7.67381641 Ry Harris-Foulkes estimate = -4762.90274873 Ry estimated scf accuracy < 94020.24717664 Ry iteration #744 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.930E-04 0.000E+00 total cpu time spent up to now is 8475.6 secs total energy = -366.85679922 Ry Harris-Foulkes estimate = -4759.89753973 Ry estimated scf accuracy < 94035.22339833 Ry iteration #745 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.416E-04 0.000E+00 total cpu time spent up to now is 8486.7 secs total energy = -847.18660463 Ry Harris-Foulkes estimate = -5908.64471717 Ry estimated scf accuracy < 90047.70903597 Ry iteration #746 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.267E-04 0.000E+00 total cpu time spent up to now is 8498.0 secs total energy = -1250.52890598 Ry Harris-Foulkes estimate = -5913.71971426 Ry estimated scf accuracy < 90050.89892175 Ry iteration #747 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.809E-04 0.000E+00 total cpu time spent up to now is 8510.1 secs total energy = 95.59207835 Ry Harris-Foulkes estimate = -4103.81030550 Ry estimated scf accuracy < 76343.10835200 Ry iteration #748 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.630E-04 0.000E+00 total cpu time spent up to now is 8521.4 secs total energy = 582.92561289 Ry Harris-Foulkes estimate = -3456.06515570 Ry estimated scf accuracy < 93364.05298362 Ry iteration #749 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.042E-04 0.000E+00 total cpu time spent up to now is 8532.6 secs total energy = 583.02771467 Ry Harris-Foulkes estimate = -3454.04034345 Ry estimated scf accuracy < 93366.11516406 Ry iteration #750 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 8543.8 secs total energy = 81.71065848 Ry Harris-Foulkes estimate = -4105.82313048 Ry estimated scf accuracy < 76322.40423962 Ry iteration #751 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.348E-04 0.000E+00 total cpu time spent up to now is 8554.9 secs total energy = 586.21225749 Ry Harris-Foulkes estimate = -4906.76044551 Ry estimated scf accuracy < 115266.62535234 Ry iteration #752 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.373E-04 0.000E+00 total cpu time spent up to now is 8565.5 secs total energy = 798.54595756 Ry Harris-Foulkes estimate = -4901.51210608 Ry estimated scf accuracy < 115268.78624404 Ry iteration #753 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.724E-04 0.000E+00 total cpu time spent up to now is 8576.7 secs total energy = -7.47500234 Ry Harris-Foulkes estimate = -4764.79636179 Ry estimated scf accuracy < 94028.16151327 Ry iteration #754 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.917E-04 0.000E+00 total cpu time spent up to now is 8589.6 secs total energy = -366.58456533 Ry Harris-Foulkes estimate = -4762.42782321 Ry estimated scf accuracy < 94046.33876409 Ry iteration #755 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.399E-04 0.000E+00 total cpu time spent up to now is 8600.5 secs total energy = -847.12080613 Ry Harris-Foulkes estimate = -5911.37062280 Ry estimated scf accuracy < 90051.29484333 Ry iteration #756 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.254E-04 0.000E+00 total cpu time spent up to now is 8611.8 secs total energy = -1250.43468719 Ry Harris-Foulkes estimate = -5912.81340475 Ry estimated scf accuracy < 90048.64693549 Ry iteration #757 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.818E-04 0.000E+00 total cpu time spent up to now is 8624.1 secs total energy = 96.09475685 Ry Harris-Foulkes estimate = -4102.95161074 Ry estimated scf accuracy < 76347.01826995 Ry iteration #758 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.636E-04 0.000E+00 total cpu time spent up to now is 8635.3 secs total energy = 582.66395228 Ry Harris-Foulkes estimate = -3455.88674413 Ry estimated scf accuracy < 93363.06326969 Ry iteration #759 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.054E-04 0.000E+00 total cpu time spent up to now is 8646.5 secs total energy = 583.22688081 Ry Harris-Foulkes estimate = -3453.44647103 Ry estimated scf accuracy < 93366.84665070 Ry iteration #760 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 1.863E-04 0.000E+00 total cpu time spent up to now is 8657.9 secs total energy = 81.78846449 Ry Harris-Foulkes estimate = -4106.73954980 Ry estimated scf accuracy < 76326.52924475 Ry iteration #761 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.350E-04 0.000E+00 total cpu time spent up to now is 8669.0 secs total energy = 586.71177448 Ry Harris-Foulkes estimate = -4906.08339617 Ry estimated scf accuracy < 115273.81630431 Ry iteration #762 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.8 negative rho (up, down): 7.387E-04 0.000E+00 total cpu time spent up to now is 8679.8 secs total energy = 798.57523303 Ry Harris-Foulkes estimate = -4901.48493050 Ry estimated scf accuracy < 115268.90413501 Ry iteration #763 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.732E-04 0.000E+00 total cpu time spent up to now is 8691.0 secs total energy = -7.74513518 Ry Harris-Foulkes estimate = -4764.10132505 Ry estimated scf accuracy < 94026.03740495 Ry iteration #764 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.927E-04 0.000E+00 total cpu time spent up to now is 8702.6 secs total energy = -366.82347919 Ry Harris-Foulkes estimate = -4762.97849960 Ry estimated scf accuracy < 94047.94730505 Ry iteration #765 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.413E-04 0.000E+00 total cpu time spent up to now is 8713.6 secs total energy = -847.44936947 Ry Harris-Foulkes estimate = -5912.07887477 Ry estimated scf accuracy < 90051.75058534 Ry iteration #766 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.263E-04 0.000E+00 total cpu time spent up to now is 8724.8 secs total energy = -1250.21442634 Ry Harris-Foulkes estimate = -5912.96694187 Ry estimated scf accuracy < 90049.50578432 Ry iteration #767 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.814E-04 0.000E+00 total cpu time spent up to now is 8737.0 secs total energy = 95.79113555 Ry Harris-Foulkes estimate = -4103.53559717 Ry estimated scf accuracy < 76342.62055040 Ry iteration #768 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.634E-04 0.000E+00 total cpu time spent up to now is 8748.3 secs total energy = 583.62946853 Ry Harris-Foulkes estimate = -3455.14941805 Ry estimated scf accuracy < 93372.94379711 Ry iteration #769 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.046E-04 0.000E+00 total cpu time spent up to now is 8759.5 secs total energy = 583.00923894 Ry Harris-Foulkes estimate = -3453.24176648 Ry estimated scf accuracy < 93363.50808881 Ry iteration #770 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 8770.7 secs total energy = 81.83163960 Ry Harris-Foulkes estimate = -4106.98303973 Ry estimated scf accuracy < 76329.26991357 Ry iteration #771 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.332E-04 0.000E+00 total cpu time spent up to now is 8781.7 secs total energy = 586.70264631 Ry Harris-Foulkes estimate = -4906.55590693 Ry estimated scf accuracy < 115268.13314792 Ry iteration #772 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.382E-04 0.000E+00 total cpu time spent up to now is 8792.5 secs total energy = 799.20769847 Ry Harris-Foulkes estimate = -4899.79625748 Ry estimated scf accuracy < 115269.27923436 Ry iteration #773 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.722E-04 0.000E+00 total cpu time spent up to now is 8803.6 secs total energy = -8.17087350 Ry Harris-Foulkes estimate = -4766.02813399 Ry estimated scf accuracy < 94027.36595589 Ry iteration #774 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.915E-04 0.000E+00 total cpu time spent up to now is 8815.2 secs total energy = -367.24319336 Ry Harris-Foulkes estimate = -4763.26608239 Ry estimated scf accuracy < 94045.56502346 Ry iteration #775 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.390E-04 0.000E+00 total cpu time spent up to now is 8826.4 secs total energy = -847.94420873 Ry Harris-Foulkes estimate = -5912.67392690 Ry estimated scf accuracy < 90052.85406069 Ry iteration #776 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.250E-04 0.000E+00 total cpu time spent up to now is 8837.7 secs total energy = -1249.90227925 Ry Harris-Foulkes estimate = -5911.62590951 Ry estimated scf accuracy < 90046.85701991 Ry iteration #777 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.802E-04 0.000E+00 total cpu time spent up to now is 8850.4 secs total energy = 96.17382490 Ry Harris-Foulkes estimate = -4103.69660297 Ry estimated scf accuracy < 76348.32444363 Ry iteration #778 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.634E-04 0.000E+00 total cpu time spent up to now is 8861.7 secs total energy = 582.89607399 Ry Harris-Foulkes estimate = -3454.92025898 Ry estimated scf accuracy < 93358.20385796 Ry iteration #779 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.042E-04 0.000E+00 total cpu time spent up to now is 8872.9 secs total energy = 583.58534047 Ry Harris-Foulkes estimate = -3453.09147093 Ry estimated scf accuracy < 93366.30917913 Ry iteration #780 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.863E-04 0.000E+00 total cpu time spent up to now is 8884.2 secs total energy = 81.70620985 Ry Harris-Foulkes estimate = -4106.63363956 Ry estimated scf accuracy < 76326.93946709 Ry iteration #781 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.0 negative rho (up, down): 7.343E-04 0.000E+00 total cpu time spent up to now is 8895.1 secs total energy = 587.09193913 Ry Harris-Foulkes estimate = -4907.95304101 Ry estimated scf accuracy < 115274.00439412 Ry iteration #782 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.387E-04 0.000E+00 total cpu time spent up to now is 8905.7 secs total energy = 798.51453773 Ry Harris-Foulkes estimate = -4903.01240556 Ry estimated scf accuracy < 115271.45400033 Ry iteration #783 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 8916.9 secs total energy = -7.85821011 Ry Harris-Foulkes estimate = -4761.44866833 Ry estimated scf accuracy < 94020.86010742 Ry iteration #784 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 3.922E-04 0.000E+00 total cpu time spent up to now is 8928.6 secs total energy = -367.48519637 Ry Harris-Foulkes estimate = -4762.82467767 Ry estimated scf accuracy < 94043.46241948 Ry iteration #785 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.405E-04 0.000E+00 total cpu time spent up to now is 8939.5 secs total energy = -848.12560519 Ry Harris-Foulkes estimate = -5911.84785359 Ry estimated scf accuracy < 90052.26500031 Ry iteration #786 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.261E-04 0.000E+00 total cpu time spent up to now is 8950.9 secs total energy = -1249.79980865 Ry Harris-Foulkes estimate = -5912.44721041 Ry estimated scf accuracy < 90048.07938622 Ry iteration #787 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.814E-04 0.000E+00 total cpu time spent up to now is 8963.0 secs total energy = 96.30369747 Ry Harris-Foulkes estimate = -4103.34789492 Ry estimated scf accuracy < 76348.77621326 Ry iteration #788 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.641E-04 0.000E+00 total cpu time spent up to now is 8974.4 secs total energy = 583.34128197 Ry Harris-Foulkes estimate = -3455.44735731 Ry estimated scf accuracy < 93365.36742079 Ry iteration #789 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.056E-04 0.000E+00 total cpu time spent up to now is 8985.5 secs total energy = 583.12391095 Ry Harris-Foulkes estimate = -3453.41801162 Ry estimated scf accuracy < 93362.59245163 Ry iteration #790 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.870E-04 0.000E+00 total cpu time spent up to now is 8996.7 secs total energy = 81.38846949 Ry Harris-Foulkes estimate = -4106.07030812 Ry estimated scf accuracy < 76323.45626252 Ry iteration #791 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.359E-04 0.000E+00 total cpu time spent up to now is 9007.7 secs total energy = 587.20239395 Ry Harris-Foulkes estimate = -4906.47706058 Ry estimated scf accuracy < 115271.38763427 Ry iteration #792 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.401E-04 0.000E+00 total cpu time spent up to now is 9018.4 secs total energy = 798.42112490 Ry Harris-Foulkes estimate = -4903.88144242 Ry estimated scf accuracy < 115273.05784206 Ry iteration #793 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.741E-04 0.000E+00 total cpu time spent up to now is 9029.6 secs total energy = -7.68919139 Ry Harris-Foulkes estimate = -4764.08796947 Ry estimated scf accuracy < 94029.06886887 Ry iteration #794 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.933E-04 0.000E+00 total cpu time spent up to now is 9041.2 secs total energy = -367.40047022 Ry Harris-Foulkes estimate = -4761.51714681 Ry estimated scf accuracy < 94040.59277543 Ry iteration #795 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.425E-04 0.000E+00 total cpu time spent up to now is 9052.2 secs total energy = -847.74690936 Ry Harris-Foulkes estimate = -5909.60401789 Ry estimated scf accuracy < 90049.01950594 Ry iteration #796 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.274E-04 0.000E+00 total cpu time spent up to now is 9063.4 secs total energy = -1250.02478480 Ry Harris-Foulkes estimate = -5914.15356566 Ry estimated scf accuracy < 90049.60561171 Ry iteration #797 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.822E-04 0.000E+00 total cpu time spent up to now is 9075.7 secs total energy = 96.45223929 Ry Harris-Foulkes estimate = -4104.20115279 Ry estimated scf accuracy < 76354.58017866 Ry iteration #798 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.649E-04 0.000E+00 total cpu time spent up to now is 9086.9 secs total energy = 583.29156336 Ry Harris-Foulkes estimate = -3455.11917279 Ry estimated scf accuracy < 93360.99152746 Ry iteration #799 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.063E-04 0.000E+00 total cpu time spent up to now is 9098.1 secs total energy = 582.78176251 Ry Harris-Foulkes estimate = -3453.88272916 Ry estimated scf accuracy < 93361.70394132 Ry iteration #800 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.876E-04 0.000E+00 total cpu time spent up to now is 9109.4 secs total energy = 81.60082859 Ry Harris-Foulkes estimate = -4105.04858104 Ry estimated scf accuracy < 76317.77439803 Ry iteration #801 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.353E-04 0.000E+00 total cpu time spent up to now is 9120.5 secs total energy = 586.87625792 Ry Harris-Foulkes estimate = -4908.24912223 Ry estimated scf accuracy < 115270.63866305 Ry iteration #802 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.387E-04 0.000E+00 total cpu time spent up to now is 9131.3 secs total energy = 797.82567056 Ry Harris-Foulkes estimate = -4904.42582279 Ry estimated scf accuracy < 115273.15794450 Ry iteration #803 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.732E-04 0.000E+00 total cpu time spent up to now is 9142.5 secs total energy = -7.83582240 Ry Harris-Foulkes estimate = -4762.74596870 Ry estimated scf accuracy < 94021.18591075 Ry iteration #804 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.922E-04 0.000E+00 total cpu time spent up to now is 9154.2 secs total energy = -367.10937293 Ry Harris-Foulkes estimate = -4760.43984282 Ry estimated scf accuracy < 94039.20943988 Ry iteration #805 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.401E-04 0.000E+00 total cpu time spent up to now is 9165.2 secs total energy = -847.00081136 Ry Harris-Foulkes estimate = -5907.58886808 Ry estimated scf accuracy < 90046.85366388 Ry iteration #806 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.257E-04 0.000E+00 total cpu time spent up to now is 9176.4 secs total energy = -1250.51433715 Ry Harris-Foulkes estimate = -5915.08042908 Ry estimated scf accuracy < 90050.41646364 Ry iteration #807 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.805E-04 0.000E+00 total cpu time spent up to now is 9189.0 secs total energy = 96.34136928 Ry Harris-Foulkes estimate = -4104.38213588 Ry estimated scf accuracy < 76354.22944668 Ry iteration #808 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.621E-04 0.000E+00 total cpu time spent up to now is 9200.2 secs total energy = 583.53976107 Ry Harris-Foulkes estimate = -3455.93984180 Ry estimated scf accuracy < 93368.67210940 Ry iteration #809 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.041E-04 0.000E+00 total cpu time spent up to now is 9211.4 secs total energy = 582.49694082 Ry Harris-Foulkes estimate = -3453.71076949 Ry estimated scf accuracy < 93361.94115206 Ry iteration #810 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 9222.6 secs total energy = 82.23659960 Ry Harris-Foulkes estimate = -4104.58226486 Ry estimated scf accuracy < 76321.06227779 Ry iteration #811 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.1 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 9233.6 secs total energy = 586.49364143 Ry Harris-Foulkes estimate = -4908.24161807 Ry estimated scf accuracy < 115272.10746419 Ry iteration #812 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.389E-04 0.000E+00 total cpu time spent up to now is 9244.2 secs total energy = 798.02884174 Ry Harris-Foulkes estimate = -4902.34909364 Ry estimated scf accuracy < 115270.32059236 Ry iteration #813 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.727E-04 0.000E+00 total cpu time spent up to now is 9255.4 secs total energy = -8.11227302 Ry Harris-Foulkes estimate = -4765.32561363 Ry estimated scf accuracy < 94024.92943653 Ry iteration #814 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.922E-04 0.000E+00 total cpu time spent up to now is 9266.9 secs total energy = -366.61183929 Ry Harris-Foulkes estimate = -4760.90746050 Ry estimated scf accuracy < 94044.90124786 Ry iteration #815 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.410E-04 0.000E+00 total cpu time spent up to now is 9277.9 secs total energy = -846.21263262 Ry Harris-Foulkes estimate = -5908.70877686 Ry estimated scf accuracy < 90049.26542339 Ry iteration #816 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.258E-04 0.000E+00 total cpu time spent up to now is 9289.1 secs total energy = -1251.12418493 Ry Harris-Foulkes estimate = -5916.28099810 Ry estimated scf accuracy < 90050.86970082 Ry iteration #817 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.811E-04 0.000E+00 total cpu time spent up to now is 9301.3 secs total energy = 95.89537851 Ry Harris-Foulkes estimate = -4104.83341159 Ry estimated scf accuracy < 76350.51583966 Ry iteration #818 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.631E-04 0.000E+00 total cpu time spent up to now is 9312.8 secs total energy = 582.67972672 Ry Harris-Foulkes estimate = -3455.75343329 Ry estimated scf accuracy < 93361.52043950 Ry iteration #819 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.040E-04 0.000E+00 total cpu time spent up to now is 9324.0 secs total energy = 583.27332777 Ry Harris-Foulkes estimate = -3452.87714307 Ry estimated scf accuracy < 93367.73271654 Ry iteration #820 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 1.847E-04 0.000E+00 total cpu time spent up to now is 9335.1 secs total energy = 81.88220141 Ry Harris-Foulkes estimate = -4105.30055722 Ry estimated scf accuracy < 76317.88423472 Ry iteration #821 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.321E-04 0.000E+00 total cpu time spent up to now is 9346.0 secs total energy = 586.66427524 Ry Harris-Foulkes estimate = -4906.59216508 Ry estimated scf accuracy < 115271.58431807 Ry iteration #822 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 9356.7 secs total energy = 798.54636834 Ry Harris-Foulkes estimate = -4900.72112326 Ry estimated scf accuracy < 115269.00136032 Ry iteration #823 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.701E-04 0.000E+00 total cpu time spent up to now is 9367.9 secs total energy = -8.13426071 Ry Harris-Foulkes estimate = -4764.71705281 Ry estimated scf accuracy < 94024.60471330 Ry iteration #824 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.900E-04 0.000E+00 total cpu time spent up to now is 9379.5 secs total energy = -366.56284020 Ry Harris-Foulkes estimate = -4762.87562072 Ry estimated scf accuracy < 94050.18037224 Ry iteration #825 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.380E-04 0.000E+00 total cpu time spent up to now is 9393.5 secs total energy = -846.31321439 Ry Harris-Foulkes estimate = -5909.93658738 Ry estimated scf accuracy < 90049.18970686 Ry iteration #826 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.229E-04 0.000E+00 total cpu time spent up to now is 9406.8 secs total energy = -1251.34657213 Ry Harris-Foulkes estimate = -5915.08817379 Ry estimated scf accuracy < 90051.37696421 Ry iteration #827 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.789E-04 0.000E+00 total cpu time spent up to now is 9419.1 secs total energy = 95.69326191 Ry Harris-Foulkes estimate = -4103.80054133 Ry estimated scf accuracy < 76346.39704293 Ry iteration #828 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.616E-04 0.000E+00 total cpu time spent up to now is 9430.3 secs total energy = 582.67319402 Ry Harris-Foulkes estimate = -3456.02741914 Ry estimated scf accuracy < 93360.58309094 Ry iteration #829 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.036E-04 0.000E+00 total cpu time spent up to now is 9441.8 secs total energy = 583.31561920 Ry Harris-Foulkes estimate = -3453.11127956 Ry estimated scf accuracy < 93366.29542798 Ry iteration #830 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.850E-04 0.000E+00 total cpu time spent up to now is 9453.0 secs total energy = 82.45288950 Ry Harris-Foulkes estimate = -4106.46679068 Ry estimated scf accuracy < 76327.52419140 Ry iteration #831 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.330E-04 0.000E+00 total cpu time spent up to now is 9464.1 secs total energy = 586.46957242 Ry Harris-Foulkes estimate = -4907.68431392 Ry estimated scf accuracy < 115272.04847647 Ry iteration #832 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.367E-04 0.000E+00 total cpu time spent up to now is 9474.7 secs total energy = 799.05127855 Ry Harris-Foulkes estimate = -4898.73605294 Ry estimated scf accuracy < 115266.28742550 Ry iteration #833 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.713E-04 0.000E+00 total cpu time spent up to now is 9486.1 secs total energy = -8.10170682 Ry Harris-Foulkes estimate = -4763.58408964 Ry estimated scf accuracy < 94022.11227917 Ry iteration #834 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.912E-04 0.000E+00 total cpu time spent up to now is 9497.7 secs total energy = -366.82747698 Ry Harris-Foulkes estimate = -4763.46942031 Ry estimated scf accuracy < 94050.44616703 Ry iteration #835 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.386E-04 0.000E+00 total cpu time spent up to now is 9508.6 secs total energy = -847.06143176 Ry Harris-Foulkes estimate = -5912.67350825 Ry estimated scf accuracy < 90052.83084318 Ry iteration #836 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.245E-04 0.000E+00 total cpu time spent up to now is 9519.8 secs total energy = -1250.99987176 Ry Harris-Foulkes estimate = -5912.61814744 Ry estimated scf accuracy < 90048.26934784 Ry iteration #837 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.800E-04 0.000E+00 total cpu time spent up to now is 9532.3 secs total energy = 95.63946003 Ry Harris-Foulkes estimate = -4103.36540027 Ry estimated scf accuracy < 76343.31915049 Ry iteration #838 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.623E-04 0.000E+00 total cpu time spent up to now is 9543.7 secs total energy = 582.82749477 Ry Harris-Foulkes estimate = -3455.80217048 Ry estimated scf accuracy < 93362.52060607 Ry iteration #839 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.039E-04 0.000E+00 total cpu time spent up to now is 9555.0 secs total energy = 583.57870323 Ry Harris-Foulkes estimate = -3452.77556254 Ry estimated scf accuracy < 93364.85392846 Ry iteration #840 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 9566.3 secs total energy = 82.06508917 Ry Harris-Foulkes estimate = -4107.25850812 Ry estimated scf accuracy < 76328.92607721 Ry iteration #841 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.335E-04 0.000E+00 total cpu time spent up to now is 9577.4 secs total energy = 586.47364663 Ry Harris-Foulkes estimate = -4908.34908442 Ry estimated scf accuracy < 115274.84135739 Ry iteration #842 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.365E-04 0.000E+00 total cpu time spent up to now is 9588.1 secs total energy = 799.42089889 Ry Harris-Foulkes estimate = -4899.94109406 Ry estimated scf accuracy < 115267.41505702 Ry iteration #843 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.716E-04 0.000E+00 total cpu time spent up to now is 9599.4 secs total energy = -8.01587549 Ry Harris-Foulkes estimate = -4763.15152111 Ry estimated scf accuracy < 94020.04200610 Ry iteration #844 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.910E-04 0.000E+00 total cpu time spent up to now is 9611.1 secs total energy = -367.22533177 Ry Harris-Foulkes estimate = -4763.36020319 Ry estimated scf accuracy < 94047.12889673 Ry iteration #845 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 4.394E-04 0.000E+00 total cpu time spent up to now is 9622.0 secs total energy = -847.95345969 Ry Harris-Foulkes estimate = -5913.14284616 Ry estimated scf accuracy < 90052.58509544 Ry iteration #846 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.245E-04 0.000E+00 total cpu time spent up to now is 9633.2 secs total energy = -1250.20181937 Ry Harris-Foulkes estimate = -5910.84888687 Ry estimated scf accuracy < 90047.34202621 Ry iteration #847 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 2.803E-04 0.000E+00 total cpu time spent up to now is 9645.5 secs total energy = 95.83461859 Ry Harris-Foulkes estimate = -4103.11410563 Ry estimated scf accuracy < 76344.46570370 Ry iteration #848 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.621E-04 0.000E+00 total cpu time spent up to now is 9656.8 secs total energy = 582.92065125 Ry Harris-Foulkes estimate = -3455.41676489 Ry estimated scf accuracy < 93361.80310761 Ry iteration #849 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.039E-04 0.000E+00 total cpu time spent up to now is 9668.0 secs total energy = 583.48775772 Ry Harris-Foulkes estimate = -3453.07961446 Ry estimated scf accuracy < 93362.76880860 Ry iteration #850 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 9679.5 secs total energy = 81.28500547 Ry Harris-Foulkes estimate = -4106.64280467 Ry estimated scf accuracy < 76321.22594606 Ry iteration #851 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.336E-04 0.000E+00 total cpu time spent up to now is 9690.6 secs total energy = 586.49646963 Ry Harris-Foulkes estimate = -4908.21540720 Ry estimated scf accuracy < 115273.16647171 Ry iteration #852 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.367E-04 0.000E+00 total cpu time spent up to now is 9701.3 secs total energy = 799.20835389 Ry Harris-Foulkes estimate = -4902.63346579 Ry estimated scf accuracy < 115271.66113406 Ry iteration #853 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.715E-04 0.000E+00 total cpu time spent up to now is 9712.4 secs total energy = -7.71265418 Ry Harris-Foulkes estimate = -4762.41328354 Ry estimated scf accuracy < 94022.27842326 Ry iteration #854 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.904E-04 0.000E+00 total cpu time spent up to now is 9724.0 secs total energy = -367.45867782 Ry Harris-Foulkes estimate = -4761.87897637 Ry estimated scf accuracy < 94041.52591208 Ry iteration #855 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.387E-04 0.000E+00 total cpu time spent up to now is 9734.9 secs total energy = -847.92569235 Ry Harris-Foulkes estimate = -5910.04298069 Ry estimated scf accuracy < 90050.67203255 Ry iteration #856 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.241E-04 0.000E+00 total cpu time spent up to now is 9746.3 secs total energy = -1249.69921673 Ry Harris-Foulkes estimate = -5911.71345418 Ry estimated scf accuracy < 90049.53772735 Ry iteration #857 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.789E-04 0.000E+00 total cpu time spent up to now is 9758.4 secs total energy = 95.99191356 Ry Harris-Foulkes estimate = -4103.78668449 Ry estimated scf accuracy < 76347.46473159 Ry iteration #858 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.611E-04 0.000E+00 total cpu time spent up to now is 9769.7 secs total energy = 583.06620691 Ry Harris-Foulkes estimate = -3455.41277609 Ry estimated scf accuracy < 93360.93311762 Ry iteration #859 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.033E-04 0.000E+00 total cpu time spent up to now is 9781.3 secs total energy = 582.88279093 Ry Harris-Foulkes estimate = -3453.76602547 Ry estimated scf accuracy < 93358.54774405 Ry iteration #860 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 9792.5 secs total energy = 81.65967221 Ry Harris-Foulkes estimate = -4105.87073022 Ry estimated scf accuracy < 76323.12711356 Ry iteration #861 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.342E-04 0.000E+00 total cpu time spent up to now is 9803.8 secs total energy = 586.24518644 Ry Harris-Foulkes estimate = -4909.79939470 Ry estimated scf accuracy < 115277.05108891 Ry iteration #862 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.395E-04 0.000E+00 total cpu time spent up to now is 9814.5 secs total energy = 798.43523003 Ry Harris-Foulkes estimate = -4904.37954825 Ry estimated scf accuracy < 115273.53520311 Ry iteration #863 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.736E-04 0.000E+00 total cpu time spent up to now is 9825.6 secs total energy = -7.64898528 Ry Harris-Foulkes estimate = -4761.76003683 Ry estimated scf accuracy < 94018.92033541 Ry iteration #864 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.930E-04 0.000E+00 total cpu time spent up to now is 9837.2 secs total energy = -367.13700483 Ry Harris-Foulkes estimate = -4760.23999786 Ry estimated scf accuracy < 94037.73431140 Ry iteration #865 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.412E-04 0.000E+00 total cpu time spent up to now is 9848.2 secs total energy = -847.59804864 Ry Harris-Foulkes estimate = -5909.57833296 Ry estimated scf accuracy < 90049.00209209 Ry iteration #866 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.271E-04 0.000E+00 total cpu time spent up to now is 9859.4 secs total energy = -1249.69018027 Ry Harris-Foulkes estimate = -5912.36922383 Ry estimated scf accuracy < 90048.13244228 Ry iteration #867 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.823E-04 0.000E+00 total cpu time spent up to now is 9871.7 secs total energy = 96.29408396 Ry Harris-Foulkes estimate = -4103.61779114 Ry estimated scf accuracy < 76351.14373404 Ry iteration #868 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.654E-04 0.000E+00 total cpu time spent up to now is 9883.2 secs total energy = 582.82333611 Ry Harris-Foulkes estimate = -3455.82211507 Ry estimated scf accuracy < 93361.35351267 Ry iteration #869 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.062E-04 0.000E+00 total cpu time spent up to now is 9894.4 secs total energy = 582.54628377 Ry Harris-Foulkes estimate = -3453.83352553 Ry estimated scf accuracy < 93358.20163442 Ry iteration #870 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.874E-04 0.000E+00 total cpu time spent up to now is 9905.6 secs total energy = 81.51573745 Ry Harris-Foulkes estimate = -4105.05274415 Ry estimated scf accuracy < 76319.07524042 Ry iteration #871 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.353E-04 0.000E+00 total cpu time spent up to now is 9916.8 secs total energy = 585.97200977 Ry Harris-Foulkes estimate = -4908.49417648 Ry estimated scf accuracy < 115273.37045740 Ry iteration #872 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.387E-04 0.000E+00 total cpu time spent up to now is 9927.6 secs total energy = 797.87108133 Ry Harris-Foulkes estimate = -4904.93923410 Ry estimated scf accuracy < 115273.22996399 Ry iteration #873 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.726E-04 0.000E+00 total cpu time spent up to now is 9938.7 secs total energy = -7.48924873 Ry Harris-Foulkes estimate = -4762.90082903 Ry estimated scf accuracy < 94023.04246479 Ry iteration #874 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.920E-04 0.000E+00 total cpu time spent up to now is 9950.2 secs total energy = -366.56691235 Ry Harris-Foulkes estimate = -4759.59932899 Ry estimated scf accuracy < 94038.81759155 Ry iteration #875 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.407E-04 0.000E+00 total cpu time spent up to now is 9961.3 secs total energy = -846.74388067 Ry Harris-Foulkes estimate = -5908.08736977 Ry estimated scf accuracy < 90048.75089327 Ry iteration #876 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.246E-04 0.000E+00 total cpu time spent up to now is 9972.4 secs total energy = -1250.12891417 Ry Harris-Foulkes estimate = -5914.62440685 Ry estimated scf accuracy < 90049.95900955 Ry iteration #877 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.807E-04 0.000E+00 total cpu time spent up to now is 9984.6 secs total energy = 96.25482534 Ry Harris-Foulkes estimate = -4103.96566164 Ry estimated scf accuracy < 76352.31010856 Ry iteration #878 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.628E-04 0.000E+00 total cpu time spent up to now is 9995.9 secs total energy = 582.87286131 Ry Harris-Foulkes estimate = -3455.62802621 Ry estimated scf accuracy < 93366.21262610 Ry iteration #879 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.048E-04 0.000E+00 total cpu time spent up to now is 10007.0 secs total energy = 582.79980491 Ry Harris-Foulkes estimate = -3454.08842325 Ry estimated scf accuracy < 93367.58070060 Ry iteration #880 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.854E-04 0.000E+00 total cpu time spent up to now is 10018.3 secs total energy = 81.64865025 Ry Harris-Foulkes estimate = -4104.80958491 Ry estimated scf accuracy < 76320.65987137 Ry iteration #881 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.334E-04 0.000E+00 total cpu time spent up to now is 10029.3 secs total energy = 586.33480722 Ry Harris-Foulkes estimate = -4905.29569656 Ry estimated scf accuracy < 115265.92183373 Ry iteration #882 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.369E-04 0.000E+00 total cpu time spent up to now is 10040.5 secs total energy = 797.89069531 Ry Harris-Foulkes estimate = -4902.06123381 Ry estimated scf accuracy < 115269.92329586 Ry iteration #883 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 3.713E-04 0.000E+00 total cpu time spent up to now is 10051.5 secs total energy = -7.69170427 Ry Harris-Foulkes estimate = -4765.91490404 Ry estimated scf accuracy < 94027.70620857 Ry iteration #884 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.909E-04 0.000E+00 total cpu time spent up to now is 10063.1 secs total energy = -366.54476915 Ry Harris-Foulkes estimate = -4762.63866511 Ry estimated scf accuracy < 94048.54380455 Ry iteration #885 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.388E-04 0.000E+00 total cpu time spent up to now is 10074.0 secs total energy = -846.39533708 Ry Harris-Foulkes estimate = -5910.20171343 Ry estimated scf accuracy < 90050.56154268 Ry iteration #886 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.249E-04 0.000E+00 total cpu time spent up to now is 10085.1 secs total energy = -1250.81766616 Ry Harris-Foulkes estimate = -5915.83359747 Ry estimated scf accuracy < 90050.07057918 Ry iteration #887 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.798E-04 0.000E+00 total cpu time spent up to now is 10097.4 secs total energy = 96.26617116 Ry Harris-Foulkes estimate = -4103.81029516 Ry estimated scf accuracy < 76350.77796337 Ry iteration #888 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.626E-04 0.000E+00 total cpu time spent up to now is 10108.8 secs total energy = 582.78442191 Ry Harris-Foulkes estimate = -3455.86717938 Ry estimated scf accuracy < 93365.99803065 Ry iteration #889 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.042E-04 0.000E+00 total cpu time spent up to now is 10119.9 secs total energy = 582.89039347 Ry Harris-Foulkes estimate = -3452.68291818 Ry estimated scf accuracy < 93363.17103968 Ry iteration #890 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.859E-04 0.000E+00 total cpu time spent up to now is 10131.1 secs total energy = 82.08789498 Ry Harris-Foulkes estimate = -4106.05476917 Ry estimated scf accuracy < 76323.44544519 Ry iteration #891 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.349E-04 0.000E+00 total cpu time spent up to now is 10142.2 secs total energy = 586.52446436 Ry Harris-Foulkes estimate = -4906.56877663 Ry estimated scf accuracy < 115269.75031005 Ry iteration #892 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.389E-04 0.000E+00 total cpu time spent up to now is 10152.8 secs total energy = 798.56397909 Ry Harris-Foulkes estimate = -4900.26853430 Ry estimated scf accuracy < 115266.62179489 Ry iteration #893 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.733E-04 0.000E+00 total cpu time spent up to now is 10164.3 secs total energy = -8.15317095 Ry Harris-Foulkes estimate = -4765.16620323 Ry estimated scf accuracy < 94026.50632171 Ry iteration #894 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.927E-04 0.000E+00 total cpu time spent up to now is 10176.0 secs total energy = -366.68049102 Ry Harris-Foulkes estimate = -4762.35339748 Ry estimated scf accuracy < 94045.91105960 Ry iteration #895 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.412E-04 0.000E+00 total cpu time spent up to now is 10187.0 secs total energy = -846.69514751 Ry Harris-Foulkes estimate = -5910.29852231 Ry estimated scf accuracy < 90049.48293558 Ry iteration #896 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.260E-04 0.000E+00 total cpu time spent up to now is 10198.2 secs total energy = -1250.90960473 Ry Harris-Foulkes estimate = -5914.49132886 Ry estimated scf accuracy < 90050.61394148 Ry iteration #897 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.816E-04 0.000E+00 total cpu time spent up to now is 10210.4 secs total energy = 96.05219484 Ry Harris-Foulkes estimate = -4104.02467766 Ry estimated scf accuracy < 76349.95923467 Ry iteration #898 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.642E-04 0.000E+00 total cpu time spent up to now is 10221.8 secs total energy = 582.73621510 Ry Harris-Foulkes estimate = -3455.56004922 Ry estimated scf accuracy < 93359.52496172 Ry iteration #899 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.058E-04 0.000E+00 total cpu time spent up to now is 10232.8 secs total energy = 583.26999176 Ry Harris-Foulkes estimate = -3453.50073761 Ry estimated scf accuracy < 93365.39749770 Ry iteration #900 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.867E-04 0.000E+00 total cpu time spent up to now is 10244.1 secs total energy = 82.32269021 Ry Harris-Foulkes estimate = -4106.14817140 Ry estimated scf accuracy < 76325.97560709 Ry iteration #901 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.2 negative rho (up, down): 7.354E-04 0.000E+00 total cpu time spent up to now is 10255.1 secs total energy = 586.40900542 Ry Harris-Foulkes estimate = -4908.43610792 Ry estimated scf accuracy < 115270.53224342 Ry iteration #902 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.379E-04 0.000E+00 total cpu time spent up to now is 10265.8 secs total energy = 798.36960310 Ry Harris-Foulkes estimate = -4901.78431654 Ry estimated scf accuracy < 115270.22134168 Ry iteration #903 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.728E-04 0.000E+00 total cpu time spent up to now is 10276.9 secs total energy = -8.19918629 Ry Harris-Foulkes estimate = -4762.67818638 Ry estimated scf accuracy < 94018.87055486 Ry iteration #904 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 10288.6 secs total energy = -366.74797347 Ry Harris-Foulkes estimate = -4761.98025179 Ry estimated scf accuracy < 94045.48549160 Ry iteration #905 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.407E-04 0.000E+00 total cpu time spent up to now is 10299.4 secs total energy = -847.04906792 Ry Harris-Foulkes estimate = -5911.01627641 Ry estimated scf accuracy < 90050.56693965 Ry iteration #906 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 4.253E-04 0.000E+00 total cpu time spent up to now is 10310.7 secs total energy = -1250.86969506 Ry Harris-Foulkes estimate = -5913.06063626 Ry estimated scf accuracy < 90047.07809040 Ry iteration #907 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.809E-04 0.000E+00 total cpu time spent up to now is 10323.0 secs total energy = 96.27920280 Ry Harris-Foulkes estimate = -4103.64636881 Ry estimated scf accuracy < 76352.74663915 Ry iteration #908 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.628E-04 0.000E+00 total cpu time spent up to now is 10334.3 secs total energy = 582.61438920 Ry Harris-Foulkes estimate = -3455.77327679 Ry estimated scf accuracy < 93357.83198790 Ry iteration #909 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.048E-04 0.000E+00 total cpu time spent up to now is 10345.5 secs total energy = 582.94888104 Ry Harris-Foulkes estimate = -3452.73737208 Ry estimated scf accuracy < 93358.65816875 Ry iteration #910 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.856E-04 0.000E+00 total cpu time spent up to now is 10356.8 secs total energy = 82.04819268 Ry Harris-Foulkes estimate = -4105.29871614 Ry estimated scf accuracy < 76319.54356044 Ry iteration #911 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 7.348E-04 0.000E+00 total cpu time spent up to now is 10368.0 secs total energy = 586.07233885 Ry Harris-Foulkes estimate = -4910.21077316 Ry estimated scf accuracy < 115274.80366419 Ry iteration #912 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.387E-04 0.000E+00 total cpu time spent up to now is 10379.1 secs total energy = 798.11702471 Ry Harris-Foulkes estimate = -4903.71386139 Ry estimated scf accuracy < 115273.48443861 Ry iteration #913 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.735E-04 0.000E+00 total cpu time spent up to now is 10391.1 secs total energy = -7.89564901 Ry Harris-Foulkes estimate = -4761.58091573 Ry estimated scf accuracy < 94019.08584223 Ry iteration #914 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.931E-04 0.000E+00 total cpu time spent up to now is 10402.9 secs total energy = -366.60813936 Ry Harris-Foulkes estimate = -4760.02449767 Ry estimated scf accuracy < 94038.49637889 Ry iteration #915 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.413E-04 0.000E+00 total cpu time spent up to now is 10413.8 secs total energy = -846.85153707 Ry Harris-Foulkes estimate = -5908.59639913 Ry estimated scf accuracy < 90047.08168746 Ry iteration #916 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 4.260E-04 0.000E+00 total cpu time spent up to now is 10425.0 secs total energy = -1250.83118781 Ry Harris-Foulkes estimate = -5914.61877228 Ry estimated scf accuracy < 90052.04231297 Ry iteration #917 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.823E-04 0.000E+00 total cpu time spent up to now is 10437.2 secs total energy = 96.10863952 Ry Harris-Foulkes estimate = -4103.52394737 Ry estimated scf accuracy < 76349.48883945 Ry iteration #918 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.656E-04 0.000E+00 total cpu time spent up to now is 10448.5 secs total energy = 582.69580573 Ry Harris-Foulkes estimate = -3455.79417257 Ry estimated scf accuracy < 93361.05058110 Ry iteration #919 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.068E-04 0.000E+00 total cpu time spent up to now is 10459.7 secs total energy = 582.84399264 Ry Harris-Foulkes estimate = -3453.91845632 Ry estimated scf accuracy < 93360.82039664 Ry iteration #920 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.874E-04 0.000E+00 total cpu time spent up to now is 10471.0 secs total energy = 81.89437991 Ry Harris-Foulkes estimate = -4105.33796161 Ry estimated scf accuracy < 76321.01483437 Ry iteration #921 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 7.344E-04 0.000E+00 total cpu time spent up to now is 10482.1 secs total energy = 586.08457412 Ry Harris-Foulkes estimate = -4908.14652744 Ry estimated scf accuracy < 115274.80135556 Ry iteration #922 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.385E-04 0.000E+00 total cpu time spent up to now is 10492.8 secs total energy = 797.93120707 Ry Harris-Foulkes estimate = -4903.74467709 Ry estimated scf accuracy < 115271.80550361 Ry iteration #923 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 3.731E-04 0.000E+00 total cpu time spent up to now is 10504.0 secs total energy = -7.86623330 Ry Harris-Foulkes estimate = -4763.79334783 Ry estimated scf accuracy < 94020.12557126 Ry iteration #924 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.927E-04 0.000E+00 total cpu time spent up to now is 10515.7 secs total energy = -366.10570802 Ry Harris-Foulkes estimate = -4760.18181336 Ry estimated scf accuracy < 94042.34392437 Ry iteration #925 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.412E-04 0.000E+00 total cpu time spent up to now is 10526.9 secs total energy = -846.77254298 Ry Harris-Foulkes estimate = -5910.22713249 Ry estimated scf accuracy < 90050.73369246 Ry iteration #926 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.252E-04 0.000E+00 total cpu time spent up to now is 10538.0 secs total energy = -1250.80638383 Ry Harris-Foulkes estimate = -5913.27768410 Ry estimated scf accuracy < 90048.42660732 Ry iteration #927 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.808E-04 0.000E+00 total cpu time spent up to now is 10550.3 secs total energy = 96.08785651 Ry Harris-Foulkes estimate = -4102.65828926 Ry estimated scf accuracy < 76342.77587564 Ry iteration #928 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.632E-04 0.000E+00 total cpu time spent up to now is 10561.6 secs total energy = 582.78403538 Ry Harris-Foulkes estimate = -3456.50695068 Ry estimated scf accuracy < 93367.33709333 Ry iteration #929 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.055E-04 0.000E+00 total cpu time spent up to now is 10572.7 secs total energy = 583.21209366 Ry Harris-Foulkes estimate = -3453.49775411 Ry estimated scf accuracy < 93365.84658098 Ry iteration #930 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.867E-04 0.000E+00 total cpu time spent up to now is 10584.1 secs total energy = 81.97345535 Ry Harris-Foulkes estimate = -4106.67067947 Ry estimated scf accuracy < 76326.42759918 Ry iteration #931 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.351E-04 0.000E+00 total cpu time spent up to now is 10595.3 secs total energy = 586.11684162 Ry Harris-Foulkes estimate = -4907.37730998 Ry estimated scf accuracy < 115271.28798926 Ry iteration #932 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.4 negative rho (up, down): 7.391E-04 0.000E+00 total cpu time spent up to now is 10605.9 secs total energy = 798.05789879 Ry Harris-Foulkes estimate = -4901.93394359 Ry estimated scf accuracy < 115267.95018668 Ry iteration #933 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.729E-04 0.000E+00 total cpu time spent up to now is 10617.1 secs total energy = -7.83365850 Ry Harris-Foulkes estimate = -4765.17207041 Ry estimated scf accuracy < 94026.86879853 Ry iteration #934 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.917E-04 0.000E+00 total cpu time spent up to now is 10628.9 secs total energy = -366.26526896 Ry Harris-Foulkes estimate = -4762.36104111 Ry estimated scf accuracy < 94046.40571045 Ry iteration #935 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.401E-04 0.000E+00 total cpu time spent up to now is 10640.1 secs total energy = -847.27704388 Ry Harris-Foulkes estimate = -5912.32999842 Ry estimated scf accuracy < 90051.37070735 Ry iteration #936 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.251E-04 0.000E+00 total cpu time spent up to now is 10651.7 secs total energy = -1250.25790221 Ry Harris-Foulkes estimate = -5911.76265878 Ry estimated scf accuracy < 90047.35117329 Ry iteration #937 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.0 negative rho (up, down): 2.806E-04 0.000E+00 total cpu time spent up to now is 10663.8 secs total energy = 96.20302747 Ry Harris-Foulkes estimate = -4102.78815643 Ry estimated scf accuracy < 76342.81404307 Ry iteration #938 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.625E-04 0.000E+00 total cpu time spent up to now is 10675.2 secs total energy = 582.98766479 Ry Harris-Foulkes estimate = -3455.76459539 Ry estimated scf accuracy < 93369.82798241 Ry iteration #939 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.039E-04 0.000E+00 total cpu time spent up to now is 10686.2 secs total energy = 582.82858169 Ry Harris-Foulkes estimate = -3452.90039486 Ry estimated scf accuracy < 93357.82644869 Ry iteration #940 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.845E-04 0.000E+00 total cpu time spent up to now is 10697.5 secs total energy = 81.54406894 Ry Harris-Foulkes estimate = -4107.02602768 Ry estimated scf accuracy < 76324.74006368 Ry iteration #941 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.317E-04 0.000E+00 total cpu time spent up to now is 10708.5 secs total energy = 586.00224069 Ry Harris-Foulkes estimate = -4906.96305302 Ry estimated scf accuracy < 115267.60124016 Ry iteration #942 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.6 negative rho (up, down): 7.347E-04 0.000E+00 total cpu time spent up to now is 10719.2 secs total energy = 798.56231711 Ry Harris-Foulkes estimate = -4900.46929022 Ry estimated scf accuracy < 115267.37861368 Ry iteration #943 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.695E-04 0.000E+00 total cpu time spent up to now is 10730.4 secs total energy = -8.15687890 Ry Harris-Foulkes estimate = -4765.16772431 Ry estimated scf accuracy < 94029.33167066 Ry iteration #944 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.889E-04 0.000E+00 total cpu time spent up to now is 10742.0 secs total energy = -366.46789168 Ry Harris-Foulkes estimate = -4761.63931000 Ry estimated scf accuracy < 94042.31613085 Ry iteration #945 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.377E-04 0.000E+00 total cpu time spent up to now is 10752.9 secs total energy = -847.63032581 Ry Harris-Foulkes estimate = -5911.85973715 Ry estimated scf accuracy < 90051.71179374 Ry iteration #946 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.225E-04 0.000E+00 total cpu time spent up to now is 10763.9 secs total energy = -1249.93088975 Ry Harris-Foulkes estimate = -5911.73040780 Ry estimated scf accuracy < 90047.53032967 Ry iteration #947 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 2.780E-04 0.000E+00 total cpu time spent up to now is 10776.4 secs total energy = 96.35265035 Ry Harris-Foulkes estimate = -4102.56357664 Ry estimated scf accuracy < 76343.68940846 Ry iteration #948 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.609E-04 0.000E+00 total cpu time spent up to now is 10787.8 secs total energy = 582.74960868 Ry Harris-Foulkes estimate = -3454.93971286 Ry estimated scf accuracy < 93360.15338905 Ry iteration #949 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.033E-04 0.000E+00 total cpu time spent up to now is 10799.0 secs total energy = 582.97671890 Ry Harris-Foulkes estimate = -3453.86248142 Ry estimated scf accuracy < 93361.00756674 Ry iteration #950 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.850E-04 0.000E+00 total cpu time spent up to now is 10810.3 secs total energy = 81.57734211 Ry Harris-Foulkes estimate = -4107.67195033 Ry estimated scf accuracy < 76329.77474481 Ry iteration #951 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.360E-04 0.000E+00 total cpu time spent up to now is 10821.5 secs total energy = 586.28568326 Ry Harris-Foulkes estimate = -4908.19774756 Ry estimated scf accuracy < 115275.13319292 Ry iteration #952 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.381E-04 0.000E+00 total cpu time spent up to now is 10832.3 secs total energy = 798.37957824 Ry Harris-Foulkes estimate = -4901.12725905 Ry estimated scf accuracy < 115268.42863309 Ry iteration #953 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 3.733E-04 0.000E+00 total cpu time spent up to now is 10843.4 secs total energy = -7.94143283 Ry Harris-Foulkes estimate = -4761.96460955 Ry estimated scf accuracy < 94021.59677949 Ry iteration #954 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.930E-04 0.000E+00 total cpu time spent up to now is 10855.0 secs total energy = -366.87420176 Ry Harris-Foulkes estimate = -4762.34657847 Ry estimated scf accuracy < 94040.68036949 Ry iteration #955 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.411E-04 0.000E+00 total cpu time spent up to now is 10866.0 secs total energy = -848.26252198 Ry Harris-Foulkes estimate = -5912.93975701 Ry estimated scf accuracy < 90053.32911925 Ry iteration #956 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.261E-04 0.000E+00 total cpu time spent up to now is 10877.1 secs total energy = -1249.31889711 Ry Harris-Foulkes estimate = -5910.22706201 Ry estimated scf accuracy < 90046.57853899 Ry iteration #957 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.824E-04 0.000E+00 total cpu time spent up to now is 10889.4 secs total energy = 96.67303209 Ry Harris-Foulkes estimate = -4102.33686745 Ry estimated scf accuracy < 76345.63968785 Ry iteration #958 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 3.648E-04 0.000E+00 total cpu time spent up to now is 10900.9 secs total energy = 582.90161333 Ry Harris-Foulkes estimate = -3455.35303312 Ry estimated scf accuracy < 93361.57242060 Ry iteration #959 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.062E-04 0.000E+00 total cpu time spent up to now is 10912.0 secs total energy = 582.43035769 Ry Harris-Foulkes estimate = -3453.77614052 Ry estimated scf accuracy < 93354.47822983 Ry iteration #960 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.865E-04 0.000E+00 total cpu time spent up to now is 10923.2 secs total energy = 81.02586790 Ry Harris-Foulkes estimate = -4106.73332819 Ry estimated scf accuracy < 76324.29421673 Ry iteration #961 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.352E-04 0.000E+00 total cpu time spent up to now is 10934.4 secs total energy = 586.52688737 Ry Harris-Foulkes estimate = -4907.84836701 Ry estimated scf accuracy < 115274.48296804 Ry iteration #962 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.384E-04 0.000E+00 total cpu time spent up to now is 10945.1 secs total energy = 797.77890118 Ry Harris-Foulkes estimate = -4905.04432128 Ry estimated scf accuracy < 115272.89299735 Ry iteration #963 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.730E-04 0.000E+00 total cpu time spent up to now is 10956.2 secs total energy = -7.61553663 Ry Harris-Foulkes estimate = -4762.18677099 Ry estimated scf accuracy < 94023.99130343 Ry iteration #964 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 3.918E-04 0.000E+00 total cpu time spent up to now is 10968.0 secs total energy = -366.72551984 Ry Harris-Foulkes estimate = -4759.91347475 Ry estimated scf accuracy < 94035.25747004 Ry iteration #965 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.414E-04 0.000E+00 total cpu time spent up to now is 10979.3 secs total energy = -848.17783853 Ry Harris-Foulkes estimate = -5910.38899186 Ry estimated scf accuracy < 90050.62046641 Ry iteration #966 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 4.250E-04 0.000E+00 total cpu time spent up to now is 10990.5 secs total energy = -1249.12881576 Ry Harris-Foulkes estimate = -5911.18103528 Ry estimated scf accuracy < 90046.32388851 Ry iteration #967 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.9 negative rho (up, down): 2.806E-04 0.000E+00 total cpu time spent up to now is 11002.7 secs total energy = 96.89106526 Ry Harris-Foulkes estimate = -4102.53649014 Ry estimated scf accuracy < 76348.57874943 Ry iteration #968 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.631E-04 0.000E+00 total cpu time spent up to now is 11014.2 secs total energy = 583.39144749 Ry Harris-Foulkes estimate = -3455.61601869 Ry estimated scf accuracy < 93369.51934319 Ry iteration #969 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 3.045E-04 0.000E+00 total cpu time spent up to now is 11025.3 secs total energy = 582.53385218 Ry Harris-Foulkes estimate = -3454.39299137 Ry estimated scf accuracy < 93363.13450558 Ry iteration #970 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 1.862E-04 0.000E+00 total cpu time spent up to now is 11036.6 secs total energy = 81.14759765 Ry Harris-Foulkes estimate = -4105.35781397 Ry estimated scf accuracy < 76322.23167003 Ry iteration #971 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 7.349E-04 0.000E+00 total cpu time spent up to now is 11047.7 secs total energy = 586.51304676 Ry Harris-Foulkes estimate = -4906.82284771 Ry estimated scf accuracy < 115268.97777715 Ry iteration #972 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.5 negative rho (up, down): 7.392E-04 0.000E+00 total cpu time spent up to now is 11058.4 secs total energy = 797.46731547 Ry Harris-Foulkes estimate = -4905.79606328 Ry estimated scf accuracy < 115274.33103666 Ry iteration #973 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 3.729E-04 0.000E+00 total cpu time spent up to now is 11069.7 secs total energy = -7.80394949 Ry Harris-Foulkes estimate = -4764.84602206 Ry estimated scf accuracy < 94027.39853139 Ry iteration #974 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.8 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 11081.5 secs total energy = -366.80580356 Ry Harris-Foulkes estimate = -4761.01018255 Ry estimated scf accuracy < 94036.29563600 Ry iteration #975 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.406E-04 0.000E+00 total cpu time spent up to now is 11092.3 secs total energy = -847.52760554 Ry Harris-Foulkes estimate = -5909.42004023 Ry estimated scf accuracy < 90048.34364745 Ry iteration #976 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.258E-04 0.000E+00 total cpu time spent up to now is 11103.5 secs total energy = -1249.42809774 Ry Harris-Foulkes estimate = -5913.93407051 Ry estimated scf accuracy < 90050.22877179 Ry iteration #977 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.6 negative rho (up, down): 2.810E-04 0.000E+00 total cpu time spent up to now is 11115.7 secs total energy = 96.81932071 Ry Harris-Foulkes estimate = -4103.00118644 Ry estimated scf accuracy < 76348.50166369 Ry iteration #978 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.639E-04 0.000E+00 total cpu time spent up to now is 11126.9 secs total energy = 583.05277178 Ry Harris-Foulkes estimate = -3454.90009455 Ry estimated scf accuracy < 93362.35174074 Ry iteration #979 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.047E-04 0.000E+00 total cpu time spent up to now is 11138.2 secs total energy = 582.30881343 Ry Harris-Foulkes estimate = -3454.56575467 Ry estimated scf accuracy < 93365.24488234 Ry iteration #980 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.855E-04 0.000E+00 total cpu time spent up to now is 11149.5 secs total energy = 81.72629785 Ry Harris-Foulkes estimate = -4105.07052398 Ry estimated scf accuracy < 76322.23995051 Ry iteration #981 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.3 negative rho (up, down): 7.332E-04 0.000E+00 total cpu time spent up to now is 11160.4 secs total energy = 586.74293647 Ry Harris-Foulkes estimate = -4906.71664578 Ry estimated scf accuracy < 115270.39565261 Ry iteration #982 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.3 negative rho (up, down): 7.373E-04 0.000E+00 total cpu time spent up to now is 11171.0 secs total energy = 797.08319497 Ry Harris-Foulkes estimate = -4903.32699656 Ry estimated scf accuracy < 115271.15499622 Ry iteration #983 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.715E-04 0.000E+00 total cpu time spent up to now is 11182.2 secs total energy = -7.67748478 Ry Harris-Foulkes estimate = -4763.98840956 Ry estimated scf accuracy < 94026.50936481 Ry iteration #984 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 3.914E-04 0.000E+00 total cpu time spent up to now is 11193.8 secs total energy = -366.69409590 Ry Harris-Foulkes estimate = -4762.23939338 Ry estimated scf accuracy < 94045.86278590 Ry iteration #985 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 4.391E-04 0.000E+00 total cpu time spent up to now is 11204.7 secs total energy = -847.24598882 Ry Harris-Foulkes estimate = -5910.22413899 Ry estimated scf accuracy < 90049.59658754 Ry iteration #986 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.249E-04 0.000E+00 total cpu time spent up to now is 11216.0 secs total energy = -1249.72175191 Ry Harris-Foulkes estimate = -5913.70840858 Ry estimated scf accuracy < 90050.20053017 Ry iteration #987 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.801E-04 0.000E+00 total cpu time spent up to now is 11228.3 secs total energy = 96.98916656 Ry Harris-Foulkes estimate = -4103.47854954 Ry estimated scf accuracy < 76350.64974178 Ry iteration #988 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 3.625E-04 0.000E+00 total cpu time spent up to now is 11240.1 secs total energy = 583.04998575 Ry Harris-Foulkes estimate = -3456.11271086 Ry estimated scf accuracy < 93366.90637772 Ry iteration #989 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 3.045E-04 0.000E+00 total cpu time spent up to now is 11251.5 secs total energy = 582.47020569 Ry Harris-Foulkes estimate = -3453.48601013 Ry estimated scf accuracy < 93366.63815198 Ry iteration #990 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.3 negative rho (up, down): 1.856E-04 0.000E+00 total cpu time spent up to now is 11262.9 secs total energy = 81.90264679 Ry Harris-Foulkes estimate = -4105.27428197 Ry estimated scf accuracy < 76320.35491081 Ry iteration #991 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.5 negative rho (up, down): 7.342E-04 0.000E+00 total cpu time spent up to now is 11274.0 secs total energy = 586.67478313 Ry Harris-Foulkes estimate = -4906.74708953 Ry estimated scf accuracy < 115271.71911379 Ry iteration #992 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 7.368E-04 0.000E+00 total cpu time spent up to now is 11284.9 secs total energy = 797.84049607 Ry Harris-Foulkes estimate = -4901.69754781 Ry estimated scf accuracy < 115270.87968040 Ry iteration #993 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 3.722E-04 0.000E+00 total cpu time spent up to now is 11296.1 secs total energy = -8.10548685 Ry Harris-Foulkes estimate = -4765.10949764 Ry estimated scf accuracy < 94025.08069313 Ry iteration #994 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.5 negative rho (up, down): 3.921E-04 0.000E+00 total cpu time spent up to now is 11307.8 secs total energy = -367.07988475 Ry Harris-Foulkes estimate = -4762.93671712 Ry estimated scf accuracy < 94045.32166980 Ry iteration #995 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.8 negative rho (up, down): 4.391E-04 0.000E+00 total cpu time spent up to now is 11318.8 secs total energy = -846.77153178 Ry Harris-Foulkes estimate = -5908.81132006 Ry estimated scf accuracy < 90048.65504183 Ry iteration #996 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.7 negative rho (up, down): 4.254E-04 0.000E+00 total cpu time spent up to now is 11330.1 secs total energy = -1250.19599614 Ry Harris-Foulkes estimate = -5914.51083777 Ry estimated scf accuracy < 90049.00771366 Ry iteration #997 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 16.7 negative rho (up, down): 2.807E-04 0.000E+00 total cpu time spent up to now is 11342.3 secs total energy = 96.51785967 Ry Harris-Foulkes estimate = -4104.28887602 Ry estimated scf accuracy < 76350.90238539 Ry iteration #998 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 3.628E-04 0.000E+00 total cpu time spent up to now is 11353.5 secs total energy = 582.90753028 Ry Harris-Foulkes estimate = -3455.32414552 Ry estimated scf accuracy < 93359.08886535 Ry iteration #999 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.9 negative rho (up, down): 3.040E-04 0.000E+00 total cpu time spent up to now is 11364.6 secs total energy = 582.27381937 Ry Harris-Foulkes estimate = -3454.22783478 Ry estimated scf accuracy < 93364.69098935 Ry iteration #*** ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.1 negative rho (up, down): 1.853E-04 0.000E+00 total cpu time spent up to now is 11376.0 secs total energy = 82.31843567 Ry Harris-Foulkes estimate = -4104.95115049 Ry estimated scf accuracy < 76319.43723127 Ry End of self-consistent calculation convergence NOT achieved after *** iterations: stopping Writing output data file 7LMoS2.save init_run : 6.25s CPU 4.80s WALL ( 1 calls) electrons : 21826.90s CPU 11349.71s WALL ( 2 calls) update_pot : 5.11s CPU 4.74s WALL ( 1 calls) forces : 4.59s CPU 3.53s WALL ( 1 calls) stress : 17.99s CPU 11.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 0.75s WALL ( 1 calls) potinit : 1.56s CPU 1.31s WALL ( 1 calls) Called by electrons: c_bands : 20003.35s CPU 10259.23s WALL ( 1021 calls) sum_band : 1129.12s CPU 687.39s WALL ( 1021 calls) v_of_rho : 154.36s CPU 80.51s WALL ( 1022 calls) newd : 483.47s CPU 292.57s WALL ( 1022 calls) mix_rho : 30.68s CPU 16.05s WALL ( 1021 calls) Called by c_bands: init_us_2 : 62.67s CPU 32.23s WALL ( 6135 calls) cegterg : 19418.64s CPU 9957.64s WALL ( 3074 calls) Called by sum_band: sum_band:bec : 2.61s CPU 1.31s WALL ( 3063 calls) addusdens : 559.46s CPU 394.74s WALL ( 1021 calls) Called by *egterg: h_psi : 9402.28s CPU 4785.58s WALL ( 52971 calls) s_psi : 1257.57s CPU 630.34s WALL ( 52971 calls) g_psi : 125.26s CPU 64.17s WALL ( 49894 calls) cdiaghg : 2975.76s CPU 1550.02s WALL ( 52962 calls) Called by h_psi: h_psi:pot : 9227.34s CPU 4695.83s WALL ( 52971 calls) h_psi:calbec : 1239.11s CPU 624.68s WALL ( 52971 calls) vloc_psi : 6720.01s CPU 3435.17s WALL ( 52971 calls) add_vuspsi : 1267.69s CPU 635.47s WALL ( 52971 calls) General routines calbec : 1338.89s CPU 674.93s WALL ( 56049 calls) fft : 86.17s CPU 45.55s WALL ( 16376 calls) ffts : 3.42s CPU 1.76s WALL ( 2043 calls) fftw : 5389.26s CPU 2759.06s WALL ( 8136935 calls) interpolate : 18.13s CPU 9.68s WALL ( 2043 calls) davcio : 0.17s CPU 0.39s WALL ( 21 calls) Parallel routines fft_scatter : 2014.10s CPU 1001.81s WALL ( 8155354 calls) PWSCF : 6h 4m CPU 3h 9m WALL This run was terminated on: 0:46:41 9Oct2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=