Lmod is automatically replacing "gcc/9.3.0" with "intel/2020.2". Lmod is automatically replacing "openmpi/3.1.6" with "intel-mpi/2020.2". Due to MODULEPATH changes, the following have been reloaded: 1) git/2.28.0 Currently Loaded Modules: 1) slurm/19.05.7 4) intel/2020.2 7) fftw/3.3.8 2) helpers/0.1 5) intel-mpi/2020.2 8) quantum-espresso/6.6 3) standard/2020.10 6) git/2.28.0 /data/apps/linux-centos8-cascadelake/intel-20.0.2/quantum-espresso-6.6-s6tad27dxtnssl6mjregihithazx2emu/bin/pw.x Program PWSCF v.6.6 starts on 5Jun2021 at 1:53:50 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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), running on 48 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 48 Fft bands division: nmany = 1 Waiting for input... Reading input from standard input 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of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Message from routine iosys: london is obsolete, use "vdw_corr='grimme-d2'" instead file Co.pz-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Fe 2.952 374.666 Co 2.952 374.666 O 2.536 24.284 H 1.892 4.857 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2457 803 200 511134 95582 11946 Max 2460 806 202 511142 95590 11958 Sum 118009 38595 9647 24534647 4588129 573597 bravais-lattice index = 10 lattice parameter (alat) = 66.1404 a.u. unit-cell volume = 66428.9177 (a.u.)^3 number of atoms/cell = 80 number of atomic types = 4 number of electrons = 768.00 number of Kohn-Sham states= 461 kinetic-energy cutoff = 63.9358 Ry charge density cutoff = 782.0730 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= LDA ( 1 1 0 0 0 0 0) nstep = 100 celldm(1)= 66.140414 celldm(2)= 0.714286 celldm(3)= 1.285714 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.000000 0.642857 ) a(2) = ( 0.500000 0.357143 0.000000 ) a(3) = ( 0.000000 0.357143 0.642857 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.400000 0.777778 ) b(2) = ( 1.000000 1.400000 -0.777778 ) b(3) = ( -1.000000 1.400000 0.777778 ) PseudoPot. # 1 for Fe read from file: ./Fe.pz-spn-rrkjus_psl.0.2.1.UPF MD5 check sum: 3cbc4c6ff80f64c0ae98e6ac432cb3b7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1191 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 Co read from file: ./Co.pz-spn-rrkjus_psl.0.3.1.UPF MD5 check sum: 6e6b56c125b6113631ec6c843540c02a Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1193 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. # 3 for O read from file: ./O.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: 6e384d5705d3ad042f52b90450e69d34 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for H read from file: ./H.pz-rrkjus_psl.0.1.UPF MD5 check sum: 1467ebfaa2880178e80d097b970df8c7 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 16.00 55.84000 Fe( 1.00) Co 17.00 58.93000 Co( 1.00) O 6.00 15.99900 O ( 1.00) H 1.00 1.00700 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.4406950 0.1839000 0.3404571 ) 2 Fe tau( 2) = ( 0.3122455 0.1431221 0.4322064 ) 3 Fe tau( 3) = ( 0.4101120 0.2008907 0.3317194 ) 4 Fe tau( 4) = ( 0.2816625 0.1261314 0.3623021 ) 5 Fe tau( 5) = ( 0.3550620 0.1567146 0.4016231 ) 6 Fe tau( 6) = ( 0.3978785 0.1703075 0.3710404 ) 7 Fe tau( 7) = ( 0.3244790 0.1737054 0.3928854 ) 8 Fe tau( 8) = ( 0.3672955 0.1533168 0.3011361 ) 9 Fe tau( 9) = ( 0.5018615 0.2178811 0.4802657 ) 10 Fe tau( 10) = ( 0.3734120 0.1091411 0.4496831 ) 11 Fe tau( 11) = ( 0.4712785 0.2348718 0.4715280 ) 12 Fe tau( 12) = ( 0.3428290 0.0921504 0.3797788 ) 13 Fe tau( 13) = ( 0.4162285 0.1227336 0.4190998 ) 14 Fe tau( 14) = ( 0.4590450 0.2042886 0.5108490 ) 15 Fe tau( 15) = ( 0.3856455 0.1397243 0.4103621 ) 16 Fe tau( 16) = ( 0.4284620 0.1872979 0.4409447 ) 17 Co tau( 17) = ( 0.4039955 0.2110850 0.3972542 ) 18 Co tau( 18) = ( 0.2449630 0.0683636 0.2661840 ) 19 Co tau( 19) = ( 0.3183625 0.1159375 0.3360883 ) 20 Co tau( 20) = ( 0.3305960 0.1635111 0.3273499 ) 21 Co tau( 21) = ( 0.4651620 0.1771039 0.4147309 ) 22 Co tau( 22) = ( 0.3061290 0.1023446 0.4059919 ) 23 Co tau( 23) = ( 0.3795290 0.1499186 0.4758969 ) 24 Co tau( 24) = ( 0.3917620 0.1295300 0.3448260 ) 25 Co tau( 25) = ( 0.3672955 0.0683636 0.4234686 ) 26 Co tau( 26) = ( 0.4162290 0.1906964 0.2661840 ) 27 Co tau( 27) = ( 0.5385615 0.1906964 0.4234686 ) 28 Co tau( 28) = ( 0.3672955 0.1363261 0.5458011 ) 29 Co tau( 29) = ( 0.4162290 0.2586589 0.3885165 ) 30 Co tau( 30) = ( 0.5385615 0.2586589 0.5458011 ) 31 Co tau( 31) = ( 0.2449630 0.1363261 0.3885165 ) 32 Co tau( 32) = ( 0.4773950 0.2246775 0.4059919 ) 33 Co tau( 33) = ( 0.3917620 0.1974925 0.4671585 ) 34 Co tau( 34) = ( 0.4529285 0.1635111 0.4846346 ) 35 O tau( 35) = ( 0.2847635 0.1436968 0.3932550 ) 36 O tau( 36) = ( 0.3239625 0.1561407 0.3652554 ) 37 O tau( 37) = ( 0.3127630 0.1281414 0.4012547 ) 38 O tau( 38) = ( 0.3519620 0.1716961 0.4292544 ) 39 O tau( 39) = ( 0.2785620 0.1085668 0.3313498 ) 40 O tau( 40) = ( 0.4106285 0.2184554 0.3593494 ) 41 O tau( 41) = ( 0.3117290 0.0901407 0.3408261 ) 42 O tau( 42) = ( 0.4437955 0.2368814 0.4351596 ) 43 O tau( 43) = ( 0.3703960 0.1708814 0.3320884 ) 44 O tau( 44) = ( 0.4095955 0.1833257 0.3040888 ) 45 O tau( 45) = ( 0.3983955 0.1553261 0.3400881 ) 46 O tau( 46) = ( 0.4375950 0.1988811 0.3680878 ) 47 O tau( 47) = ( 0.3641950 0.2037146 0.3925164 ) 48 O tau( 48) = ( 0.3249960 0.1233079 0.2981829 ) 49 O tau( 49) = ( 0.3973620 0.1852886 0.4019927 ) 50 O tau( 50) = ( 0.3581630 0.1417339 0.3739931 ) 51 O tau( 51) = ( 0.3459295 0.1097154 0.4107304 ) 52 O tau( 52) = ( 0.3851285 0.1221593 0.3827308 ) 53 O tau( 53) = ( 0.3739290 0.0941600 0.4187301 ) 54 O tau( 54) = ( 0.4131280 0.1377146 0.4467298 ) 55 O tau( 55) = ( 0.3397285 0.1425482 0.4711590 ) 56 O tau( 56) = ( 0.4717950 0.1844739 0.3768255 ) 57 O tau( 57) = ( 0.3728955 0.1241221 0.4806354 ) 58 O tau( 58) = ( 0.5049620 0.2029000 0.4526357 ) 59 O tau( 59) = ( 0.4315620 0.2048629 0.4718970 ) 60 O tau( 60) = ( 0.4707615 0.2173071 0.4438974 ) 61 O tau( 61) = ( 0.4595615 0.1893075 0.4798967 ) 62 O tau( 62) = ( 0.4987610 0.2328625 0.5078964 ) 63 O tau( 63) = ( 0.4253615 0.1697332 0.4099924 ) 64 O tau( 64) = ( 0.3861625 0.1572893 0.4379921 ) 65 O tau( 65) = ( 0.4585285 0.1513071 0.4194688 ) 66 O tau( 66) = ( 0.4193295 0.1757154 0.5138023 ) 67 H tau( 67) = ( 0.2235340 0.0683636 0.2386324 ) 68 H tau( 68) = ( 0.3887240 0.0683636 0.4510196 ) 69 H tau( 69) = ( 0.3948005 0.1906964 0.2386331 ) 70 H tau( 70) = ( 0.5599900 0.1906964 0.4510196 ) 71 H tau( 71) = ( 0.3887240 0.1363261 0.5733521 ) 72 H tau( 72) = ( 0.3948005 0.2586589 0.3609656 ) 73 H tau( 73) = ( 0.5599900 0.2586589 0.5733521 ) 74 H tau( 74) = ( 0.2235345 0.1363261 0.3609656 ) 75 H tau( 75) = ( 0.3091675 0.1635111 0.2997990 ) 76 H tau( 76) = ( 0.2761290 0.0809161 0.4059919 ) 77 H tau( 77) = ( 0.3917620 0.1176250 0.3233970 ) 78 H tau( 78) = ( 0.5073950 0.2461061 0.4059919 ) 79 H tau( 79) = ( 0.3917620 0.2093971 0.4885869 ) 80 H tau( 80) = ( 0.4743570 0.1635111 0.5121855 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 12267324 G-vectors FFT dimensions: ( 480, 375, 450) Smooth grid: 2294065 G-vectors FFT dimensions: ( 288, 216, 250) Estimated max dynamical RAM per process > 1.44 GB Estimated total dynamical RAM > 69.30 GB Check: negative core charge= -0.000003 Initial potential from superposition of free atoms starting charge 767.99019, renormalised to 768.00000 negative rho (up, down): 7.578E-03 0.000E+00 Starting wfcs are 530 randomized atomic wfcs total cpu time spent up to now is 57.6 secs Self-consistent Calculation iteration # 1 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.793E-03 0.000E+00 total cpu time spent up to now is 143.5 secs total energy = -10055.40248948 Ry estimated scf accuracy < 294.99637569 Ry iteration # 2 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.550E-01 0.000E+00 total cpu time spent up to now is 373.2 secs total energy = -8960.50627387 Ry estimated scf accuracy < 33016.72047066 Ry iteration # 3 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 19.0 negative rho (up, down): 1.643E-01 0.000E+00 total cpu time spent up to now is 598.6 secs total energy = -10216.30915380 Ry estimated scf accuracy < 1202.09490941 Ry iteration # 4 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 1.489E-01 0.000E+00 total cpu time spent up to now is 719.3 secs total energy = -10260.31265478 Ry estimated scf accuracy < 1070.92195192 Ry iteration # 5 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.0 negative rho (up, down): 1.270E-01 0.000E+00 total cpu time spent up to now is 815.1 secs total energy = -10287.98104337 Ry estimated scf accuracy < 631.24129960 Ry iteration # 6 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 negative rho (up, down): 9.060E-02 0.000E+00 total cpu time spent up to now is 891.6 secs total energy = -10302.19875647 Ry estimated scf accuracy < 191.12302564 Ry iteration # 7 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.395E-02 0.000E+00 total cpu time spent up to now is 960.3 secs total energy = -10304.34851765 Ry estimated scf accuracy < 123.84050962 Ry iteration # 8 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 8.462E-02 0.000E+00 total cpu time spent up to now is 1026.7 secs total energy = -10303.37153654 Ry estimated scf accuracy < 85.73866784 Ry iteration # 9 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.313E-02 0.000E+00 total cpu time spent up to now is 1092.8 secs total energy = -10300.18630516 Ry estimated scf accuracy < 70.23184776 Ry iteration # 10 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.14E-03, avg # of iterations = 2.0 negative rho (up, down): 8.961E-02 0.000E+00 total cpu time spent up to now is 1158.2 secs total energy = -10295.52536722 Ry estimated scf accuracy < 33.62283273 Ry iteration # 11 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 14.0 negative rho (up, down): 1.352E-01 0.000E+00 total cpu time spent up to now is 1241.0 secs total energy = -10298.21137706 Ry estimated scf accuracy < 293.89315391 Ry iteration # 12 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 13.0 negative rho (up, down): 7.827E-02 0.000E+00 total cpu time spent up to now is 1317.8 secs total energy = -10289.61679451 Ry estimated scf accuracy < 184.54271630 Ry iteration # 13 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 13.0 negative rho (up, down): 7.693E-02 0.000E+00 total cpu time spent up to now is 1421.3 secs total energy = -10296.63936576 Ry estimated scf accuracy < 92.37126302 Ry iteration # 14 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 3.0 negative rho (up, down): 1.017E-01 0.000E+00 total cpu time spent up to now is 1490.2 secs total energy = -10298.66776007 Ry estimated scf accuracy < 85.93986994 Ry iteration # 15 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 4.0 negative rho (up, down): 1.884E-01 0.000E+00 total cpu time spent up to now is 1559.3 secs total energy = -10297.16647866 Ry estimated scf accuracy < 174.91248105 Ry iteration # 16 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 9.0 negative rho (up, down): 1.411E-01 0.000E+00 total cpu time spent up to now is 1630.5 secs total energy = -10298.16067368 Ry estimated scf accuracy < 144.30815351 Ry iteration # 17 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 3.0 negative rho (up, down): 7.374E-02 0.000E+00 total cpu time spent up to now is 1697.0 secs total energy = -10301.59369527 Ry estimated scf accuracy < 22.40260230 Ry iteration # 18 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 negative rho (up, down): 8.218E-02 0.000E+00 total cpu time spent up to now is 1764.0 secs total energy = -10300.34149010 Ry estimated scf accuracy < 22.53064528 Ry iteration # 19 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 14.0 negative rho (up, down): 2.440E-01 0.000E+00 total cpu time spent up to now is 1842.0 secs total energy = -10294.83202088 Ry estimated scf accuracy < 188.07296850 Ry iteration # 20 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 1.828E-01 0.000E+00 total cpu time spent up to now is 1925.4 secs total energy = -10296.77336250 Ry estimated scf accuracy < 123.04578576 Ry iteration # 21 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 1.641E-01 0.000E+00 total cpu time spent up to now is 2000.6 secs total energy = -10296.41522410 Ry estimated scf accuracy < 180.54787786 Ry iteration # 22 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.0 negative rho (up, down): 2.388E-01 0.000E+00 total cpu time spent up to now is 2085.9 secs total energy = -10294.41030085 Ry estimated scf accuracy < 231.74007129 Ry iteration # 23 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 1.691E-01 0.000E+00 total cpu time spent up to now is 2171.1 secs total energy = -10298.79372596 Ry estimated scf accuracy < 105.50546762 Ry iteration # 24 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 negative rho (up, down): 1.149E-01 0.000E+00 total cpu time spent up to now is 2236.4 secs total energy = -10300.35199209 Ry estimated scf accuracy < 47.70200661 Ry iteration # 25 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 negative rho (up, down): 1.276E-01 0.000E+00 total cpu time spent up to now is 2301.3 secs total energy = -10301.28781736 Ry estimated scf accuracy < 28.27249910 Ry iteration # 26 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 negative rho (up, down): 7.853E-02 0.000E+00 total cpu time spent up to now is 2367.7 secs total energy = -10300.75411646 Ry estimated scf accuracy < 37.19540851 Ry iteration # 27 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 9.0 negative rho (up, down): 3.328E-01 0.000E+00 total cpu time spent up to now is 2441.9 secs total energy = -10296.08063682 Ry estimated scf accuracy < 165.19335531 Ry iteration # 28 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 10.0 negative rho (up, down): 3.235E-01 0.000E+00 total cpu time spent up to now is 2522.5 secs total energy = -10293.84310359 Ry estimated scf accuracy < 216.43311209 Ry iteration # 29 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 11.0 negative rho (up, down): 3.889E-01 0.000E+00 total cpu time spent up to now is 2603.2 secs total energy = -10295.85622534 Ry estimated scf accuracy < 212.95247996 Ry iteration # 30 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 8.0 negative rho (up, down): 2.205E-01 0.000E+00 total cpu time spent up to now is 2675.5 secs total energy = -10300.74003213 Ry estimated scf accuracy < 35.67281514 Ry iteration # 31 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 2.0 negative rho (up, down): 1.140E-01 0.000E+00 total cpu time spent up to now is 2739.7 secs total energy = -10301.47523170 Ry estimated scf accuracy < 13.51591435 Ry iteration # 32 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 negative rho (up, down): 1.011E-01 0.000E+00 total cpu time spent up to now is 2808.5 secs total energy = -10301.56545426 Ry estimated scf accuracy < 14.20221502 Ry iteration # 33 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 1.895E-01 0.000E+00 total cpu time spent up to now is 2876.8 secs total energy = -10298.55666243 Ry estimated scf accuracy < 131.93540984 Ry iteration # 34 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 2.356E-01 0.000E+00 total cpu time spent up to now is 2959.0 secs total energy = -10297.65227269 Ry estimated scf accuracy < 136.26033607 Ry iteration # 35 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.764E-01 0.000E+00 total cpu time spent up to now is 3048.0 secs total energy = -10295.82844288 Ry estimated scf accuracy < 129.99884033 Ry iteration # 36 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 3.439E-01 0.000E+00 total cpu time spent up to now is 3136.2 secs total energy = -10294.28322227 Ry estimated scf accuracy < 380.75645993 Ry iteration # 37 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 3.520E-01 0.000E+00 total cpu time spent up to now is 3235.7 secs total energy = -10298.72021378 Ry estimated scf accuracy < 168.69538820 Ry iteration # 38 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 25.0 negative rho (up, down): 1.591E-01 0.000E+00 total cpu time spent up to now is 3355.6 secs total energy = -10301.30341110 Ry estimated scf accuracy < 64.24274366 Ry iteration # 39 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 negative rho (up, down): 2.149E-01 0.000E+00 total cpu time spent up to now is 3422.7 secs total energy = -10300.07972915 Ry estimated scf accuracy < 77.19950305 Ry iteration # 40 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 2.363E-01 0.000E+00 total cpu time spent up to now is 3495.2 secs total energy = -10298.94483106 Ry estimated scf accuracy < 107.70444951 Ry iteration # 41 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 3.656E-01 0.000E+00 total cpu time spent up to now is 3582.8 secs total energy = -10286.42965257 Ry estimated scf accuracy < 260.51308516 Ry iteration # 42 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 4.044E-01 0.000E+00 total cpu time spent up to now is 3733.6 secs total energy = -10270.60157775 Ry estimated scf accuracy < 633.56078400 Ry iteration # 43 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.029E-01 0.000E+00 total cpu time spent up to now is 3866.8 secs total energy = -10293.80694252 Ry estimated scf accuracy < 164.73368503 Ry iteration # 44 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 3.760E-01 0.000E+00 total cpu time spent up to now is 3964.1 secs total energy = -10281.53802308 Ry estimated scf accuracy < 486.69746019 Ry iteration # 45 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 2.360E-01 0.000E+00 total cpu time spent up to now is 4095.5 secs total energy = -10285.68929558 Ry estimated scf accuracy < 475.75064754 Ry iteration # 46 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 2.652E-01 0.000E+00 total cpu time spent up to now is 4210.2 secs total energy = -10293.88135224 Ry estimated scf accuracy < 280.38045091 Ry iteration # 47 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 1.710E-01 0.000E+00 total cpu time spent up to now is 4311.7 secs total energy = -10301.73557495 Ry estimated scf accuracy < 63.63665638 Ry iteration # 48 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 1.826E-01 0.000E+00 total cpu time spent up to now is 4394.4 secs total energy = -10289.29691578 Ry estimated scf accuracy < 264.19278890 Ry iteration # 49 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.302E-01 0.000E+00 total cpu time spent up to now is 4498.4 secs total energy = -10281.31581312 Ry estimated scf accuracy < 415.52395902 Ry iteration # 50 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 3.752E-01 0.000E+00 total cpu time spent up to now is 4634.2 secs total energy = -10272.77352422 Ry estimated scf accuracy < 673.71127506 Ry iteration # 51 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.837E-01 0.000E+00 total cpu time spent up to now is 4768.5 secs total energy = -10282.37724011 Ry estimated scf accuracy < 531.46357344 Ry iteration # 52 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 2.286E-01 0.000E+00 total cpu time spent up to now is 4903.5 secs total energy = -10297.96432526 Ry estimated scf accuracy < 107.16117093 Ry iteration # 53 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 2.692E-01 0.000E+00 total cpu time spent up to now is 4994.6 secs total energy = -10293.08306388 Ry estimated scf accuracy < 246.75146611 Ry iteration # 54 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 11.0 negative rho (up, down): 2.301E-01 0.000E+00 total cpu time spent up to now is 5096.9 secs total energy = -10297.93586543 Ry estimated scf accuracy < 134.07370818 Ry iteration # 55 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 1.833E-01 0.000E+00 total cpu time spent up to now is 5164.6 secs total energy = -10301.62673820 Ry estimated scf accuracy < 19.19864154 Ry iteration # 56 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.014E-01 0.000E+00 total cpu time spent up to now is 5247.0 secs total energy = -10294.48698712 Ry estimated scf accuracy < 213.89429394 Ry iteration # 57 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.195E-01 0.000E+00 total cpu time spent up to now is 5346.6 secs total energy = -10288.54492563 Ry estimated scf accuracy < 219.58124589 Ry iteration # 58 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 11.0 negative rho (up, down): 4.008E-01 0.000E+00 total cpu time spent up to now is 5463.7 secs total energy = -10282.50242293 Ry estimated scf accuracy < 751.19897344 Ry iteration # 59 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.617E-01 0.000E+00 total cpu time spent up to now is 5586.7 secs total energy = -10299.99137670 Ry estimated scf accuracy < 132.29111356 Ry iteration # 60 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 1.685E-01 0.000E+00 total cpu time spent up to now is 5658.6 secs total energy = -10300.39882198 Ry estimated scf accuracy < 74.02374776 Ry iteration # 61 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.168E-01 0.000E+00 total cpu time spent up to now is 5749.1 secs total energy = -10296.00298523 Ry estimated scf accuracy < 230.09302182 Ry iteration # 62 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 3.880E-01 0.000E+00 total cpu time spent up to now is 5836.7 secs total energy = -10295.72996328 Ry estimated scf accuracy < 208.53809947 Ry iteration # 63 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 2.148E-01 0.000E+00 total cpu time spent up to now is 5925.2 secs total energy = -10297.78500897 Ry estimated scf accuracy < 119.04965969 Ry iteration # 64 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 2.205E-01 0.000E+00 total cpu time spent up to now is 6006.9 secs total energy = -10290.48420655 Ry estimated scf accuracy < 138.92364050 Ry iteration # 65 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 2.906E-01 0.000E+00 total cpu time spent up to now is 6128.4 secs total energy = -10254.45617417 Ry estimated scf accuracy < 1025.91633987 Ry iteration # 66 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 2.324E-01 0.000E+00 total cpu time spent up to now is 6277.9 secs total energy = -10272.18819349 Ry estimated scf accuracy < 771.94080755 Ry iteration # 67 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 2.006E-01 0.000E+00 total cpu time spent up to now is 6415.6 secs total energy = -10287.59345542 Ry estimated scf accuracy < 366.19696290 Ry iteration # 68 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 1.288E-01 0.000E+00 total cpu time spent up to now is 6530.1 secs total energy = -10299.04127449 Ry estimated scf accuracy < 167.58296304 Ry iteration # 69 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 7.0 negative rho (up, down): 1.292E-01 0.000E+00 total cpu time spent up to now is 6601.2 secs total energy = -10298.90017207 Ry estimated scf accuracy < 26.09284686 Ry iteration # 70 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.661E-01 0.000E+00 total cpu time spent up to now is 6695.6 secs total energy = -10286.81526045 Ry estimated scf accuracy < 360.44955522 Ry iteration # 71 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 3.008E-01 0.000E+00 total cpu time spent up to now is 6814.5 secs total energy = -10285.56900790 Ry estimated scf accuracy < 511.39418511 Ry iteration # 72 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 5.027E-01 0.000E+00 total cpu time spent up to now is 6945.7 secs total energy = -10285.36257605 Ry estimated scf accuracy < 425.74821650 Ry iteration # 73 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.997E-01 0.000E+00 total cpu time spent up to now is 7058.6 secs total energy = -10286.04417951 Ry estimated scf accuracy < 313.71463023 Ry iteration # 74 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.998E-01 0.000E+00 total cpu time spent up to now is 7190.2 secs total energy = -10287.22115148 Ry estimated scf accuracy < 431.08743935 Ry iteration # 75 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 1.567E-01 0.000E+00 total cpu time spent up to now is 7309.5 secs total energy = -10298.19560322 Ry estimated scf accuracy < 117.49102010 Ry iteration # 76 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 1.585E-01 0.000E+00 total cpu time spent up to now is 7378.5 secs total energy = -10300.77884740 Ry estimated scf accuracy < 33.67911993 Ry iteration # 77 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.299E-01 0.000E+00 total cpu time spent up to now is 7443.0 secs total energy = -10300.80410257 Ry estimated scf accuracy < 30.24327931 Ry iteration # 78 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.046E-01 0.000E+00 total cpu time spent up to now is 7527.1 secs total energy = -10292.59417298 Ry estimated scf accuracy < 268.52078622 Ry iteration # 79 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 3.370E-01 0.000E+00 total cpu time spent up to now is 7640.3 secs total energy = -10288.82832910 Ry estimated scf accuracy < 334.66894386 Ry iteration # 80 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 1.234E-01 0.000E+00 total cpu time spent up to now is 7742.5 secs total energy = -10300.91800015 Ry estimated scf accuracy < 29.67517863 Ry iteration # 81 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.793E-01 0.000E+00 total cpu time spent up to now is 7809.7 secs total energy = -10299.64005224 Ry estimated scf accuracy < 105.93750662 Ry iteration # 82 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 2.642E-01 0.000E+00 total cpu time spent up to now is 7884.7 secs total energy = -10298.86849689 Ry estimated scf accuracy < 84.07920593 Ry iteration # 83 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.605E-01 0.000E+00 total cpu time spent up to now is 7962.8 secs total energy = -10297.09585289 Ry estimated scf accuracy < 160.45334420 Ry iteration # 84 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 negative rho (up, down): 1.259E-01 0.000E+00 total cpu time spent up to now is 8028.9 secs total energy = -10301.48396200 Ry estimated scf accuracy < 13.49269251 Ry iteration # 85 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.621E-01 0.000E+00 total cpu time spent up to now is 8107.4 secs total energy = -10296.42685440 Ry estimated scf accuracy < 171.92743902 Ry iteration # 86 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 11.0 negative rho (up, down): 2.835E-01 0.000E+00 total cpu time spent up to now is 8194.8 secs total energy = -10293.05797296 Ry estimated scf accuracy < 172.22097824 Ry iteration # 87 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 4.285E-01 0.000E+00 total cpu time spent up to now is 8298.7 secs total energy = -10291.62501430 Ry estimated scf accuracy < 397.48899308 Ry iteration # 88 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 3.347E-01 0.000E+00 total cpu time spent up to now is 8400.3 secs total energy = -10298.44093881 Ry estimated scf accuracy < 213.96235314 Ry iteration # 89 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 1.547E-01 0.000E+00 total cpu time spent up to now is 8477.9 secs total energy = -10302.20061707 Ry estimated scf accuracy < 61.37510198 Ry iteration # 90 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.450E-01 0.000E+00 total cpu time spent up to now is 8544.3 secs total energy = -10303.22121467 Ry estimated scf accuracy < 53.88135345 Ry iteration # 91 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.767E-01 0.000E+00 total cpu time spent up to now is 8608.6 secs total energy = -10300.85347613 Ry estimated scf accuracy < 116.37954595 Ry iteration # 92 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.141E-01 0.000E+00 total cpu time spent up to now is 8697.7 secs total energy = -10296.24091798 Ry estimated scf accuracy < 157.62126214 Ry iteration # 93 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 9.740E-02 0.000E+00 total cpu time spent up to now is 8770.8 secs total energy = -10285.44327733 Ry estimated scf accuracy < 54.51756703 Ry iteration # 94 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 4.664E-01 0.000E+00 total cpu time spent up to now is 8896.0 secs total energy = -10269.02790047 Ry estimated scf accuracy < 810.43190717 Ry iteration # 95 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 4.571E-01 0.000E+00 total cpu time spent up to now is 9038.5 secs total energy = -10278.27402276 Ry estimated scf accuracy < 639.82504860 Ry iteration # 96 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 4.443E-01 0.000E+00 total cpu time spent up to now is 9172.5 secs total energy = -10279.01980487 Ry estimated scf accuracy < 664.84842121 Ry iteration # 97 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.436E-01 0.000E+00 total cpu time spent up to now is 9294.4 secs total energy = -10295.60553877 Ry estimated scf accuracy < 194.37745523 Ry iteration # 98 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 1.756E-01 0.000E+00 total cpu time spent up to now is 9383.1 secs total energy = -10302.90223587 Ry estimated scf accuracy < 66.27537574 Ry iteration # 99 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 1.0 negative rho (up, down): 1.612E-01 0.000E+00 total cpu time spent up to now is 9447.8 secs total energy = -10302.30764521 Ry estimated scf accuracy < 27.26769534 Ry iteration #100 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 19.0 negative rho (up, down): 2.716E-01 0.000E+00 total cpu time spent up to now is 9534.6 secs total energy = -10297.76981332 Ry estimated scf accuracy < 169.78516089 Ry iteration #101 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.019E-01 0.000E+00 total cpu time spent up to now is 9621.2 secs total energy = -10299.70155483 Ry estimated scf accuracy < 98.06957715 Ry iteration #102 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 4.292E-01 0.000E+00 total cpu time spent up to now is 9723.5 secs total energy = -10277.50610397 Ry estimated scf accuracy < 423.76309088 Ry iteration #103 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 3.854E-01 0.000E+00 total cpu time spent up to now is 9852.2 secs total energy = -10281.85927026 Ry estimated scf accuracy < 492.15356377 Ry iteration #104 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 19.0 negative rho (up, down): 4.317E-01 0.000E+00 total cpu time spent up to now is 9981.4 secs total energy = -10288.37516079 Ry estimated scf accuracy < 350.11223595 Ry iteration #105 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 3.212E-01 0.000E+00 total cpu time spent up to now is 10091.1 secs total energy = -10295.28979250 Ry estimated scf accuracy < 189.51311281 Ry iteration #106 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.718E-01 0.000E+00 total cpu time spent up to now is 10183.7 secs total energy = -10296.39777450 Ry estimated scf accuracy < 215.80239446 Ry iteration #107 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.304E-01 0.000E+00 total cpu time spent up to now is 10271.8 secs total energy = -10299.26521265 Ry estimated scf accuracy < 74.63036610 Ry iteration #108 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 7.0 negative rho (up, down): 1.838E-01 0.000E+00 total cpu time spent up to now is 10341.0 secs total energy = -10296.02557055 Ry estimated scf accuracy < 72.38906993 Ry iteration #109 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.898E-01 0.000E+00 total cpu time spent up to now is 10453.2 secs total energy = -10275.85002646 Ry estimated scf accuracy < 633.23387549 Ry iteration #110 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 3.509E-01 0.000E+00 total cpu time spent up to now is 10591.3 secs total energy = -10283.92377098 Ry estimated scf accuracy < 366.98440904 Ry iteration #111 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 3.357E-01 0.000E+00 total cpu time spent up to now is 10715.5 secs total energy = -10281.46996375 Ry estimated scf accuracy < 620.10906260 Ry iteration #112 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.611E-01 0.000E+00 total cpu time spent up to now is 10834.3 secs total energy = -10293.94490394 Ry estimated scf accuracy < 256.98704456 Ry iteration #113 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 1.749E-01 0.000E+00 total cpu time spent up to now is 10931.1 secs total energy = -10301.70409846 Ry estimated scf accuracy < 18.31097567 Ry iteration #114 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 2.365E-01 0.000E+00 total cpu time spent up to now is 10999.6 secs total energy = -10298.25504594 Ry estimated scf accuracy < 125.13151631 Ry iteration #115 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.959E-01 0.000E+00 total cpu time spent up to now is 11080.4 secs total energy = -10294.88749720 Ry estimated scf accuracy < 198.14747574 Ry iteration #116 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 4.016E-01 0.000E+00 total cpu time spent up to now is 11174.9 secs total energy = -10287.52533763 Ry estimated scf accuracy < 514.95097369 Ry iteration #117 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 3.854E-01 0.000E+00 total cpu time spent up to now is 11298.1 secs total energy = -10287.94059340 Ry estimated scf accuracy < 304.08027470 Ry iteration #118 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 11.0 negative rho (up, down): 2.498E-01 0.000E+00 total cpu time spent up to now is 11423.9 secs total energy = -10294.82639593 Ry estimated scf accuracy < 221.07902645 Ry iteration #119 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.039E-01 0.000E+00 total cpu time spent up to now is 11513.5 secs total energy = -10300.23589636 Ry estimated scf accuracy < 143.51637172 Ry iteration #120 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 19.0 negative rho (up, down): 1.838E-01 0.000E+00 total cpu time spent up to now is 11603.2 secs total energy = -10300.27885893 Ry estimated scf accuracy < 99.72446637 Ry iteration #121 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.502E-01 0.000E+00 total cpu time spent up to now is 11666.9 secs total energy = -10300.92282005 Ry estimated scf accuracy < 57.27459949 Ry iteration #122 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 2.493E-01 0.000E+00 total cpu time spent up to now is 11739.6 secs total energy = -10291.61925372 Ry estimated scf accuracy < 144.61142456 Ry iteration #123 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 4.076E-01 0.000E+00 total cpu time spent up to now is 11856.4 secs total energy = -10276.29592437 Ry estimated scf accuracy < 623.17415395 Ry iteration #124 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 4.286E-01 0.000E+00 total cpu time spent up to now is 11991.1 secs total energy = -10282.41165472 Ry estimated scf accuracy < 396.72850905 Ry iteration #125 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 4.586E-01 0.000E+00 total cpu time spent up to now is 12121.0 secs total energy = -10273.30835684 Ry estimated scf accuracy < 910.74667816 Ry iteration #126 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 1.691E-01 0.000E+00 total cpu time spent up to now is 12255.4 secs total energy = -10299.16055785 Ry estimated scf accuracy < 92.98941231 Ry iteration #127 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 3.309E-01 0.000E+00 total cpu time spent up to now is 12345.1 secs total energy = -10295.04422660 Ry estimated scf accuracy < 270.14713165 Ry iteration #128 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.455E-01 0.000E+00 total cpu time spent up to now is 12446.8 secs total energy = -10296.17144204 Ry estimated scf accuracy < 185.53304101 Ry iteration #129 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 2.143E-01 0.000E+00 total cpu time spent up to now is 12532.6 secs total energy = -10294.28381091 Ry estimated scf accuracy < 213.05199007 Ry iteration #130 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 2.506E-01 0.000E+00 total cpu time spent up to now is 12630.6 secs total energy = -10287.21985812 Ry estimated scf accuracy < 261.59098727 Ry iteration #131 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 3.722E-01 0.000E+00 total cpu time spent up to now is 12770.3 secs total energy = -10271.25026077 Ry estimated scf accuracy < 586.19423393 Ry iteration #132 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 4.155E-01 0.000E+00 total cpu time spent up to now is 12901.9 secs total energy = -10273.78388559 Ry estimated scf accuracy < 766.30273720 Ry iteration #133 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 3.482E-01 0.000E+00 total cpu time spent up to now is 13048.9 secs total energy = -10295.84877540 Ry estimated scf accuracy < 155.88350687 Ry iteration #134 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 2.884E-01 0.000E+00 total cpu time spent up to now is 13137.5 secs total energy = -10295.71763262 Ry estimated scf accuracy < 171.83437589 Ry iteration #135 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 1.789E-01 0.000E+00 total cpu time spent up to now is 13213.1 secs total energy = -10297.07876072 Ry estimated scf accuracy < 48.93489238 Ry iteration #136 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 3.489E-01 0.000E+00 total cpu time spent up to now is 13319.3 secs total energy = -10286.85220376 Ry estimated scf accuracy < 315.19106519 Ry iteration #137 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.856E-01 0.000E+00 total cpu time spent up to now is 13442.1 secs total energy = -10282.98041396 Ry estimated scf accuracy < 671.22630705 Ry iteration #138 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 3.289E-01 0.000E+00 total cpu time spent up to now is 13567.9 secs total energy = -10290.19531069 Ry estimated scf accuracy < 274.74871003 Ry iteration #139 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 3.041E-01 0.000E+00 total cpu time spent up to now is 13697.8 secs total energy = -10283.38635567 Ry estimated scf accuracy < 452.53857714 Ry iteration #140 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 3.444E-01 0.000E+00 total cpu time spent up to now is 13829.2 secs total energy = -10288.26341594 Ry estimated scf accuracy < 393.38794064 Ry iteration #141 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.257E-01 0.000E+00 total cpu time spent up to now is 13939.3 secs total energy = -10301.75415782 Ry estimated scf accuracy < 28.02983150 Ry iteration #142 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 2.355E-01 0.000E+00 total cpu time spent up to now is 14007.9 secs total energy = -10301.00948313 Ry estimated scf accuracy < 47.52952234 Ry iteration #143 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.188E-01 0.000E+00 total cpu time spent up to now is 14086.5 secs total energy = -10295.01886181 Ry estimated scf accuracy < 98.42966685 Ry iteration #144 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 3.568E-01 0.000E+00 total cpu time spent up to now is 14189.8 secs total energy = -10287.72932784 Ry estimated scf accuracy < 346.36153663 Ry iteration #145 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 3.944E-01 0.000E+00 total cpu time spent up to now is 14319.7 secs total energy = -10273.75828643 Ry estimated scf accuracy < 618.52101826 Ry iteration #146 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 3.170E-01 0.000E+00 total cpu time spent up to now is 14463.9 secs total energy = -10294.93255627 Ry estimated scf accuracy < 269.12285907 Ry iteration #147 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.413E-01 0.000E+00 total cpu time spent up to now is 14555.0 secs total energy = -10297.93404095 Ry estimated scf accuracy < 121.49146995 Ry iteration #148 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 2.969E-01 0.000E+00 total cpu time spent up to now is 14646.5 secs total energy = -10293.17463452 Ry estimated scf accuracy < 264.76294756 Ry iteration #149 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.694E-01 0.000E+00 total cpu time spent up to now is 14755.4 secs total energy = -10291.93080371 Ry estimated scf accuracy < 354.27314077 Ry iteration #150 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 1.691E-01 0.000E+00 total cpu time spent up to now is 14845.0 secs total energy = -10298.55576586 Ry estimated scf accuracy < 60.14619995 Ry iteration #151 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 3.930E-01 0.000E+00 total cpu time spent up to now is 14947.4 secs total energy = -10279.37666486 Ry estimated scf accuracy < 401.10739876 Ry iteration #152 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 4.160E-01 0.000E+00 total cpu time spent up to now is 15071.1 secs total energy = -10273.65662131 Ry estimated scf accuracy < 719.01244181 Ry iteration #153 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 3.880E-01 0.000E+00 total cpu time spent up to now is 15206.3 secs total energy = -10276.97213586 Ry estimated scf accuracy < 765.39821300 Ry iteration #154 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 2.327E-01 0.000E+00 total cpu time spent up to now is 15340.1 secs total energy = -10300.37773728 Ry estimated scf accuracy < 53.74601837 Ry iteration #155 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.297E-01 0.000E+00 total cpu time spent up to now is 15417.0 secs total energy = -10299.68708249 Ry estimated scf accuracy < 96.41876934 Ry iteration #156 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.0 negative rho (up, down): 2.885E-01 0.000E+00 total cpu time spent up to now is 15486.1 secs total energy = -10297.32475840 Ry estimated scf accuracy < 126.51243010 Ry iteration #157 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 3.529E-01 0.000E+00 total cpu time spent up to now is 15586.9 secs total energy = -10285.57807077 Ry estimated scf accuracy < 455.91898980 Ry iteration #158 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 3.537E-01 0.000E+00 total cpu time spent up to now is 15716.0 secs total energy = -10290.66350240 Ry estimated scf accuracy < 313.88800787 Ry iteration #159 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 13.0 negative rho (up, down): 3.497E-01 0.000E+00 total cpu time spent up to now is 15836.1 secs total energy = -10276.73275116 Ry estimated scf accuracy < 548.12540138 Ry iteration #160 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 11.0 negative rho (up, down): 4.509E-01 0.000E+00 total cpu time spent up to now is 15960.7 secs total energy = -10286.21457759 Ry estimated scf accuracy < 462.21832761 Ry iteration #161 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 2.544E-01 0.000E+00 total cpu time spent up to now is 16077.7 secs total energy = -10298.42713426 Ry estimated scf accuracy < 212.23402325 Ry iteration #162 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 2.117E-01 0.000E+00 total cpu time spent up to now is 16162.3 secs total energy = -10301.37128903 Ry estimated scf accuracy < 80.51661881 Ry iteration #163 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 negative rho (up, down): 1.793E-01 0.000E+00 total cpu time spent up to now is 16229.3 secs total energy = -10297.12559984 Ry estimated scf accuracy < 56.55899093 Ry iteration #164 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 19.0 negative rho (up, down): 3.983E-01 0.000E+00 total cpu time spent up to now is 16343.4 secs total energy = -10284.69545548 Ry estimated scf accuracy < 432.83145651 Ry iteration #165 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 3.387E-01 0.000E+00 total cpu time spent up to now is 16466.1 secs total energy = -10288.63216873 Ry estimated scf accuracy < 258.67922416 Ry iteration #166 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 4.093E-01 0.000E+00 total cpu time spent up to now is 16591.2 secs total energy = -10285.09363232 Ry estimated scf accuracy < 499.87737028 Ry iteration #167 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 4.393E-01 0.000E+00 total cpu time spent up to now is 16728.5 secs total energy = -10283.97097738 Ry estimated scf accuracy < 552.82156535 Ry iteration #168 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 16.0 negative rho (up, down): 3.392E-01 0.000E+00 total cpu time spent up to now is 16859.0 secs total energy = -10289.80094042 Ry estimated scf accuracy < 213.98478322 Ry iteration #169 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 18.0 negative rho (up, down): 4.125E-01 0.000E+00 total cpu time spent up to now is 16988.3 secs total energy = -10271.00448001 Ry estimated scf accuracy < 1088.13064059 Ry iteration #170 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 17.0 negative rho (up, down): 3.419E-01 0.000E+00 total cpu time spent up to now is 17137.5 secs total energy = -10299.04774652 Ry estimated scf accuracy < 162.90107317 Ry iteration #171 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 14.0 negative rho (up, down): 1.860E-01 0.000E+00 total cpu time spent up to now is 17219.2 secs total energy = -10302.36154448 Ry estimated scf accuracy < 34.94204796 Ry iteration #172 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 6.0 negative rho (up, down): 2.460E-01 0.000E+00 total cpu time spent up to now is 17294.5 secs total energy = -10286.96420033 Ry estimated scf accuracy < 146.41930097 Ry iteration #173 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.091E-01 0.000E+00 total cpu time spent up to now is 17399.8 secs total energy = -10291.65072337 Ry estimated scf accuracy < 368.43455157 Ry iteration #174 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 15.0 negative rho (up, down): 2.892E-01 0.000E+00 total cpu time spent up to now is 17518.4 secs total energy = -10297.37415377 Ry estimated scf accuracy < 134.02423984 Ry iteration #175 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 20.0 negative rho (up, down): 1.864E-01 0.000E+00 total cpu time spent up to now is 17612.2 secs total energy = -10298.19452119 Ry estimated scf accuracy < 98.81863040 Ry iteration #176 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 10.0 negative rho (up, down): 2.420E-01 0.000E+00 total cpu time spent up to now is 17698.1 secs total energy = -10298.29015395 Ry estimated scf accuracy < 105.92809531 Ry iteration #177 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 9.0 negative rho (up, down): 2.610E-01 0.000E+00 total cpu time spent up to now is 17771.3 secs total energy = -10299.00055424 Ry estimated scf accuracy < 111.01132654 Ry iteration #178 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 12.0 negative rho (up, down): 3.044E-01 0.000E+00 total cpu time spent up to now is 17856.2 secs total energy = -10296.18352366 Ry estimated scf accuracy < 179.78714142 Ry iteration #179 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 8.0 negative rho (up, down): 1.445E-01 0.000E+00 total cpu time spent up to now is 17929.2 secs total energy = -10301.63875644 Ry estimated scf accuracy < 8.04309198 Ry iteration #180 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 11.0 negative rho (up, down): 2.526E-01 0.000E+00 total cpu time spent up to now is 18016.1 secs total energy = -10296.59627709 Ry estimated scf accuracy < 138.29159586 Ry iteration #181 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 19.0 negative rho (up, down): 3.254E-01 0.000E+00 total cpu time spent up to now is 18113.5 secs total energy = -10292.13356133 Ry estimated scf accuracy < 290.71776471 Ry iteration #182 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 12.0 negative rho (up, down): 2.272E-01 0.000E+00 total cpu time spent up to now is 18219.4 secs total energy = -10297.91943280 Ry estimated scf accuracy < 184.59316578 Ry iteration #183 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 9.0 negative rho (up, down): 1.574E-01 0.000E+00 total cpu time spent up to now is 18301.2 secs total energy = -10300.55373829 Ry estimated scf accuracy < 46.98588343 Ry iteration #184 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.0 negative rho (up, down): 2.173E-01 0.000E+00 total cpu time spent up to now is 18367.8 secs total energy = -10300.27183915 Ry estimated scf accuracy < 80.32396417 Ry iteration #185 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 10.0 negative rho (up, down): 2.133E-01 0.000E+00 total cpu time spent up to now is 18442.1 secs total energy = -10298.70475953 Ry estimated scf accuracy < 115.40744813 Ry iteration #186 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 13.0 negative rho (up, down): 3.389E-01 0.000E+00 total cpu time spent up to now is 18526.0 secs total energy = -10297.45123466 Ry estimated scf accuracy < 167.82445705 Ry iteration #187 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 9.0 negative rho (up, down): 1.773E-01 0.000E+00 total cpu time spent up to now is 18605.6 secs total energy = -10300.54105278 Ry estimated scf accuracy < 55.88919292 Ry iteration #188 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 11.0 negative rho (up, down): 2.290E-01 0.000E+00 total cpu time spent up to now is 18682.9 secs total energy = -10292.77460973 Ry estimated scf accuracy < 156.02916628 Ry iteration #189 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.05E-03, avg # of iterations = 20.0 negative rho (up, down): 3.866E-01 0.000E+00 total cpu time spent up to now is 18806.6 secs total energy = -10279.84234032 Ry estimated scf accuracy < 495.95830796 Ry iteration #190 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 18.0 negative rho (up, down): 5.057E-01 0.000E+00 total cpu time spent up to now is 18951.8 secs total energy = -10279.40466688 Ry estimated scf accuracy < 700.61772423 Ry iteration #191 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 22.0 negative rho (up, down): 2.984E-01 0.000E+00 total cpu time spent up to now is 19122.0 secs total energy = -10297.51903698 Ry estimated scf accuracy < 159.37748465 Ry iteration #192 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 13.0 negative rho (up, down): 1.615E-01 0.000E+00 total cpu time spent up to now is 19208.5 secs total energy = -10299.09738064 Ry estimated scf accuracy < 80.49094322 Ry iteration #193 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 19.0 negative rho (up, down): 2.964E-01 0.000E+00 total cpu time spent up to now is 19306.4 secs total energy = -10291.58415461 Ry estimated scf accuracy < 236.50476201 Ry iteration #194 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 13.0 negative rho (up, down): 3.968E-01 0.000E+00 total cpu time spent up to now is 19428.8 secs total energy = -10287.30471653 Ry estimated scf accuracy < 367.01883709 Ry iteration #195 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 15.0 negative rho (up, down): 3.885E-01 0.000E+00 total cpu time spent up to now is 19552.1 secs total energy = -10290.69974510 Ry estimated scf accuracy < 363.17153142 Ry iteration #196 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 20.0 negative rho (up, down): 3.168E-01 0.000E+00 total cpu time spent up to now is 19696.3 secs total energy = -10291.02721395 Ry estimated scf accuracy < 174.00342444 Ry iteration #197 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 14.0 negative rho (up, down): 2.793E-01 0.000E+00 total cpu time spent up to now is 19813.4 secs total energy = -10282.79613226 Ry estimated scf accuracy < 360.75184015 Ry iteration #198 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 14.0 negative rho (up, down): 3.350E-01 0.000E+00 total cpu time spent up to now is 19951.6 secs total energy = -10287.20911861 Ry estimated scf accuracy < 386.54344700 Ry iteration #199 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 16.0 negative rho (up, down): 2.308E-01 0.000E+00 total cpu time spent up to now is 20087.6 secs total energy = -10298.87832892 Ry estimated scf accuracy < 151.57161328 Ry iteration #200 ecut= 63.94 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 13.0 negative rho (up, down): 2.401E-01 0.000E+00 total cpu time spent up to now is 20167.7 secs total energy = -10297.03651311 Ry estimated scf accuracy < 98.03884788 Ry End of self-consistent calculation convergence NOT achieved after 200 iterations: stopping Writing output data file ./out/CNT+CFO.save/ Message from routine punch: wavefunctions written to file init_run : 54.28s CPU 55.90s WALL ( 1 calls) electrons : 19636.62s CPU 20111.99s WALL ( 1 calls) Called by init_run: wfcinit : 18.66s CPU 18.96s WALL ( 1 calls) potinit : 5.82s CPU 6.09s WALL ( 1 calls) hinit0 : 10.28s CPU 10.48s WALL ( 1 calls) Called by electrons: c_bands : 13978.34s CPU 14133.04s WALL ( 200 calls) sum_band : 3818.15s CPU 3996.85s WALL ( 200 calls) v_of_rho : 104.90s CPU 114.46s WALL ( 201 calls) newd : 1516.85s CPU 1640.29s WALL ( 201 calls) mix_rho : 134.89s CPU 136.57s WALL ( 200 calls) Called by c_bands: init_us_2 : 23.14s CPU 23.43s WALL ( 401 calls) regterg : 13899.03s CPU 14052.80s WALL ( 202 calls) Called by *egterg: rdiaghg : 584.24s CPU 587.93s WALL ( 2549 calls) h_psi : 11120.86s CPU 11220.41s WALL ( 2550 calls) s_psi : 360.92s CPU 364.75s WALL ( 2550 calls) g_psi : 15.79s CPU 15.96s WALL ( 2347 calls) Called by h_psi: h_psi:calbec : 390.38s CPU 394.94s WALL ( 2550 calls) vloc_psi : 10334.29s CPU 10425.16s WALL ( 2550 calls) add_vuspsi : 364.40s CPU 368.19s WALL ( 2550 calls) General routines calbec : 479.99s CPU 485.57s WALL ( 2750 calls) fft : 412.94s CPU 423.89s WALL ( 1206 calls) ffts : 19.40s CPU 19.56s WALL ( 401 calls) fftw : 8074.55s CPU 8147.91s WALL ( 391872 calls) interpolate : 70.85s CPU 77.28s WALL ( 201 calls) davcio : 0.00s CPU 0.04s WALL ( 19 calls) Parallel routines fft_scatt_xy : 1206.59s CPU 1218.17s WALL ( 393479 calls) fft_scatt_yz : 2040.74s CPU 2061.77s WALL ( 393479 calls) PWSCF : 5h28m CPU 5h36m WALL This run was terminated on: 7:30: 3 5Jun2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2