: Program PWSCF v.5.0.1 starts on 12Feb2013 at 15:56: 8 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.php Parallel version (MPI), running on 16 processors R & G space division: proc/pool = 16 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 Reading input from QE_1.in file Pd.pbe-n-kjpaw_psl.0.2.2.upf: wavefunction(s) 5S 4D renormalized 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 3980 1592 397 755260 190972 23894 Max 3984 1594 400 755264 191092 23898 Sum 63697 25477 6369 12084189 3056521 382323 Tot 31849 12739 3185 bravais-lattice index = 0 lattice parameter (alat) = 40.0000 a.u. unit-cell volume = 64000.0000 (a.u.)^3 number of atoms/cell = 38 number of atomic types = 1 number of electrons = 380.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 500 celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Pd read from file: ./Pd.pbe-n-kjpaw_psl.0.2.2.upf MD5 check sum: Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1235 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 Pd 10.00 106.42000 Pd( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pd tau( 1) = ( -0.0783111 0.0408110 0.1733563 ) 2 Pd tau( 2) = ( 0.0436594 0.0448877 0.1444517 ) 3 Pd tau( 3) = ( 0.1625269 0.0453829 0.1044822 ) 4 Pd tau( 4) = ( -0.0078894 -0.0619210 0.1852185 ) 5 Pd tau( 5) = ( 0.1126780 -0.0596404 0.1507306 ) 6 Pd tau( 6) = ( -0.1160508 0.0843819 0.0619710 ) 7 Pd tau( 7) = ( 0.0919348 0.1483694 0.0925906 ) 8 Pd tau( 8) = ( 0.0304237 -0.1293275 0.0866482 ) 9 Pd tau( 9) = ( -0.1614515 -0.0239455 0.1059135 ) 10 Pd tau( 10) = ( -0.0283341 0.1460829 0.1269854 ) 11 Pd tau( 11) = ( -0.0419172 -0.0220335 0.0727882 ) 12 Pd tau( 12) = ( 0.1498050 -0.1221313 0.0489010 ) 13 Pd tau( 13) = ( -0.0910352 -0.1266766 0.1177892 ) 14 Pd tau( 14) = ( 0.0807036 -0.0197127 0.0377203 ) 15 Pd tau( 15) = ( 0.0089144 0.0850287 0.0256260 ) 16 Pd tau( 16) = ( -0.0538086 -0.1893284 0.0157100 ) 17 Pd tau( 17) = ( 0.1996647 -0.0171098 0.0026575 ) 18 Pd tau( 18) = ( -0.1292775 -0.0898384 0.0041713 ) 19 Pd tau( 19) = ( -0.0616108 0.1863342 0.0132909 ) 20 Pd tau( 20) = ( 0.0664609 -0.1870528 -0.0186978 ) 21 Pd tau( 21) = ( 0.1341399 0.0891254 -0.0095725 ) 22 Pd tau( 22) = ( -0.1948015 0.0163932 -0.0080648 ) 23 Pd tau( 23) = ( -0.0040539 -0.0857442 -0.0310305 ) 24 Pd tau( 24) = ( 0.0586585 0.1886147 -0.0211052 ) 25 Pd tau( 25) = ( -0.0758391 0.0189972 -0.0431272 ) 26 Pd tau( 26) = ( 0.1209133 -0.0850971 -0.0673767 ) 27 Pd tau( 27) = ( -0.1449453 0.1214085 -0.0543157 ) 28 Pd tau( 28) = ( 0.0467791 0.0213216 -0.0781919 ) 29 Pd tau( 29) = ( 0.1663109 0.0232387 -0.1113165 ) 30 Pd tau( 30) = ( -0.0870684 -0.1490901 -0.0979908 ) 31 Pd tau( 31) = ( -0.0255665 0.1286143 -0.0920570 ) 32 Pd tau( 32) = ( 0.0332007 -0.1468010 -0.1323911 ) 33 Pd tau( 33) = ( -0.1078056 0.0589153 -0.1561448 ) 34 Pd tau( 34) = ( 0.0958930 0.1259721 -0.1231842 ) 35 Pd tau( 35) = ( -0.1576550 -0.0461035 -0.1098892 ) 36 Pd tau( 36) = ( -0.0387871 -0.0456085 -0.1498575 ) 37 Pd tau( 37) = ( 0.0831819 -0.0415252 -0.1787590 ) 38 Pd tau( 38) = ( 0.0127617 0.0612063 -0.1906231 ) number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 6042095 G-vectors FFT dimensions: ( 288, 288, 288) Smooth grid: 1528261 G-vectors FFT dimensions: ( 192, 192, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 41.57 Mb ( 11949, 228) NL pseudopotentials 124.71 Mb ( 11949, 684) Each V/rho on FFT grid 22.78 Mb (1492992) Each G-vector array 2.88 Mb ( 377632) G-vector shells 0.13 Mb ( 16580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 83.14 Mb ( 11949, 912) Each subspace H/S matrix 6.35 Mb ( 912, 912) Each matrix 1.19 Mb ( 684, 228) Arrays for rho mixing 182.25 Mb (1492992, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000456 starting charge 379.98014, renormalised to 380.00000 negative rho (up, down): 0.456E-03 0.000E+00 Starting wfc are 342 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 80.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 3.0 negative rho (up, down): 0.102E-04 0.000E+00 total cpu time spent up to now is 270.4 secs total energy = -12579.04167969 Ry Harris-Foulkes estimate = -12581.13614106 Ry estimated scf accuracy < 3.87134738 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 0.133E-03 0.000E+00 total cpu time spent up to now is 401.3 secs total energy = -12578.42634843 Ry Harris-Foulkes estimate = -12580.37388731 Ry estimated scf accuracy < 5.32463137 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 negative rho (up, down): 0.325E-03 0.000E+00 total cpu time spent up to now is 530.3 secs total energy = -12576.60435746 Ry Harris-Foulkes estimate = -12583.79826482 Ry estimated scf accuracy < 102.97018219 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.0 negative rho (up, down): 0.395E-03 0.000E+00 total cpu time spent up to now is 658.8 secs total energy = -12578.89348497 Ry Harris-Foulkes estimate = -12581.19446052 Ry estimated scf accuracy < 25.90362173 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 0.438E-03 0.000E+00 total cpu time spent up to now is 782.6 secs total energy = -12579.55045340 Ry Harris-Foulkes estimate = -12580.44735225 Ry estimated scf accuracy < 16.01818989 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 negative rho (up, down): 0.425E-03 0.000E+00 total cpu time spent up to now is 905.1 secs total energy = -12579.89343523 Ry Harris-Foulkes estimate = -12580.11259879 Ry estimated scf accuracy < 2.29535485 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 1.0 negative rho (up, down): 0.361E-03 0.000E+00 total cpu time spent up to now is 1027.8 secs total energy = -12579.93643388 Ry Harris-Foulkes estimate = -12580.04815425 Ry estimated scf accuracy < 1.09190759 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.0 negative rho (up, down): 0.294E-03 0.000E+00 total cpu time spent up to now is 1150.8 secs total energy = -12579.95078204 Ry Harris-Foulkes estimate = -12580.10160543 Ry estimated scf accuracy < 2.79320382 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.0 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 1273.4 secs total energy = -12579.95992399 Ry Harris-Foulkes estimate = -12580.09167460 Ry estimated scf accuracy < 2.44419826 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.0 negative rho (up, down): 0.173E-03 0.000E+00 total cpu time spent up to now is 1396.0 secs total energy = -12580.00460097 Ry Harris-Foulkes estimate = -12580.04151366 Ry estimated scf accuracy < 0.31786247 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.36E-05, avg # of iterations = 9.0 negative rho (up, down): 0.146E-03 0.000E+00 total cpu time spent up to now is 1521.6 secs total energy = -12580.01946554 Ry Harris-Foulkes estimate = -12580.02823920 Ry estimated scf accuracy < 0.08409790 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 10.0 negative rho (up, down): 0.958E-04 0.000E+00 total cpu time spent up to now is 1648.5 secs total energy = -12580.01900506 Ry Harris-Foulkes estimate = -12580.02859057 Ry estimated scf accuracy < 0.08140320 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.0 negative rho (up, down): 0.847E-04 0.000E+00 total cpu time spent up to now is 1771.3 secs total energy = -12580.02119962 Ry Harris-Foulkes estimate = -12580.02741394 Ry estimated scf accuracy < 0.04018049 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.0 negative rho (up, down): 0.720E-04 0.000E+00 total cpu time spent up to now is 1893.9 secs total energy = -12580.02201448 Ry Harris-Foulkes estimate = -12580.02716905 Ry estimated scf accuracy < 0.04435451 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.0 negative rho (up, down): 0.587E-04 0.000E+00 total cpu time spent up to now is 2017.2 secs total energy = -12580.02173955 Ry Harris-Foulkes estimate = -12580.02764478 Ry estimated scf accuracy < 0.10422188 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.0 negative rho (up, down): 0.538E-04 0.000E+00 total cpu time spent up to now is 2139.9 secs total energy = -12580.02334570 Ry Harris-Foulkes estimate = -12580.02640892 Ry estimated scf accuracy < 0.02992289 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 1.0 negative rho (up, down): 0.452E-04 0.000E+00 total cpu time spent up to now is 2263.0 secs total energy = -12580.02402196 Ry Harris-Foulkes estimate = -12580.02544082 Ry estimated scf accuracy < 0.01465882 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 7.0 negative rho (up, down): 0.439E-04 0.000E+00 total cpu time spent up to now is 2387.4 secs total energy = -12580.02201793 Ry Harris-Foulkes estimate = -12580.02773716 Ry estimated scf accuracy < 0.10345207 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 1.0 negative rho (up, down): 0.401E-04 0.000E+00 total cpu time spent up to now is 2509.8 secs total energy = -12580.02416363 Ry Harris-Foulkes estimate = -12580.02566248 Ry estimated scf accuracy < 0.02441016 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 1.0 negative rho (up, down): 0.345E-04 0.000E+00 total cpu time spent up to now is 2632.5 secs total energy = -12580.02477881 Ry Harris-Foulkes estimate = -12580.02525304 Ry estimated scf accuracy < 0.00474584 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 negative rho (up, down): 0.332E-04 0.000E+00 total cpu time spent up to now is 2755.0 secs total energy = -12580.02485968 Ry Harris-Foulkes estimate = -12580.02519259 Ry estimated scf accuracy < 0.00311608 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 2877.5 secs total energy = -12580.02498016 Ry Harris-Foulkes estimate = -12580.02508569 Ry estimated scf accuracy < 0.00094581 Ry iteration # 23 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 2999.8 secs total energy = -12580.02501018 Ry Harris-Foulkes estimate = -12580.02507691 Ry estimated scf accuracy < 0.00054794 Ry iteration # 24 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 negative rho (up, down): 0.303E-04 0.000E+00 total cpu time spent up to now is 3122.4 secs total energy = -12580.02500448 Ry Harris-Foulkes estimate = -12580.02509383 Ry estimated scf accuracy < 0.00083927 Ry iteration # 25 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 negative rho (up, down): 0.302E-04 0.000E+00 total cpu time spent up to now is 3245.1 secs total energy = -12580.02502699 Ry Harris-Foulkes estimate = -12580.02507247 Ry estimated scf accuracy < 0.00063360 Ry iteration # 26 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 negative rho (up, down): 0.303E-04 0.000E+00 total cpu time spent up to now is 3367.7 secs total energy = -12580.02503771 Ry Harris-Foulkes estimate = -12580.02506364 Ry estimated scf accuracy < 0.00027185 Ry iteration # 27 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 3490.2 secs total energy = -12580.02504293 Ry Harris-Foulkes estimate = -12580.02506399 Ry estimated scf accuracy < 0.00032343 Ry iteration # 28 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.15E-08, avg # of iterations = 1.0 negative rho (up, down): 0.309E-04 0.000E+00 total cpu time spent up to now is 3614.2 secs total energy = -12580.02504317 Ry Harris-Foulkes estimate = -12580.02506365 Ry estimated scf accuracy < 0.00021615 Ry iteration # 29 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 1.0 negative rho (up, down): 0.310E-04 0.000E+00 total cpu time spent up to now is 3737.7 secs total energy = -12580.02502492 Ry Harris-Foulkes estimate = -12580.02508202 Ry estimated scf accuracy < 0.00109177 Ry iteration # 30 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 1.0 negative rho (up, down): 0.309E-04 0.000E+00 total cpu time spent up to now is 3861.7 secs total energy = -12580.02504557 Ry Harris-Foulkes estimate = -12580.02506351 Ry estimated scf accuracy < 0.00023767 Ry iteration # 31 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 1.0 negative rho (up, down): 0.309E-04 0.000E+00 total cpu time spent up to now is 3984.9 secs total energy = -12580.02505153 Ry Harris-Foulkes estimate = -12580.02505742 Ry estimated scf accuracy < 0.00006081 Ry iteration # 32 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.0 negative rho (up, down): 0.312E-04 0.000E+00 total cpu time spent up to now is 4108.3 secs total energy = -12580.02505423 Ry Harris-Foulkes estimate = -12580.02505616 Ry estimated scf accuracy < 0.00002071 Ry iteration # 33 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 4231.6 secs total energy = -12580.02505454 Ry Harris-Foulkes estimate = -12580.02505637 Ry estimated scf accuracy < 0.00002245 Ry iteration # 34 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 1.0 negative rho (up, down): 0.320E-04 0.000E+00 total cpu time spent up to now is 4353.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.6527 -8.6826 -8.6492 -8.6491 -8.6489 -8.5451 -8.5450 -8.4256 -8.3763 -8.3762 -8.3762 -8.2287 -8.2286 -8.2284 -8.0021 -8.0019 -8.0019 -8.0011 -8.0009 -8.0008 -7.8107 -7.8105 -7.7347 -7.7345 -7.6672 -7.6671 -7.6670 -7.6317 -7.6316 -7.6312 -7.6143 -7.6143 -7.6141 -7.5852 -7.5455 -7.5454 -7.5453 -7.4490 -7.3500 -7.3497 -7.3203 -7.3203 -7.3202 -7.1616 -7.1615 -7.1615 -7.0690 -6.9941 -6.9938 -6.9936 -6.8067 -6.6978 -6.6978 -6.6976 -6.6192 -6.6191 -6.6190 -6.6040 -6.6037 -6.6013 -6.6011 -6.6011 -6.5997 -6.5996 -6.5995 -6.5606 -6.5604 -6.4909 -6.4069 -6.4069 -6.4068 -6.3398 -6.3398 -6.3396 -6.2624 -6.2622 -6.2621 -6.1905 -6.1905 -6.1903 -6.1864 -6.1860 -6.0480 -6.0478 -5.9239 -5.9238 -5.9237 -5.8921 -5.8613 -5.8610 -5.8609 -5.8608 -5.8607 -5.8606 -5.7577 -5.7577 -5.7576 -5.6797 -5.6795 -5.6794 -5.6453 -5.6451 -5.5975 -5.5853 -5.5851 -5.5849 -5.5326 -5.5325 -5.5324 -5.5176 -5.5175 -5.5174 -5.4811 -5.4811 -5.4724 -5.4722 -5.4722 -5.2682 -5.2681 -5.2679 -4.9652 -4.9650 -4.9649 -4.7919 -4.7918 -4.7917 -4.7802 -4.7800 -4.7375 -4.7372 -4.6969 -4.6968 -4.6967 -4.6670 -4.6667 -4.6667 -4.5604 -4.5602 -4.5593 -4.5591 -4.5590 -4.5346 -4.4657 -4.4656 -4.4655 -4.4355 -4.4354 -4.4354 -4.3789 -4.3788 -4.3782 -4.3477 -4.3477 -4.2901 -4.2900 -4.2899 -4.1896 -4.1892 -4.1891 -4.1814 -4.1285 -4.1282 -4.1080 -4.1077 -4.1077 -4.1013 -4.1011 -4.1006 -4.0554 -4.0553 -4.0552 -4.0459 -4.0457 -4.0091 -4.0091 -4.0089 -3.9691 -3.9690 -3.9675 -3.9589 -3.9589 -3.9588 -3.9506 -3.8831 -3.8829 -3.8829 -3.7788 -3.7787 -3.7786 -3.6915 -3.6913 -3.6912 -3.6714 -3.6518 -3.5038 -3.5036 -3.4585 -3.4584 -3.4583 -3.3458 -2.9531 -2.9530 -2.9530 -2.6366 -2.6347 -2.6346 -2.6345 -1.7884 -1.7882 -1.7882 -1.3721 -1.0791 -1.0789 -1.0657 -1.0655 -1.0654 -0.9967 -0.9965 -0.9964 -0.5408 -0.3487 -0.3461 -0.3441 -0.2190 -0.2140 0.4630 0.4636 0.4653 the Fermi energy is -3.5081 ev ! total energy = -12580.02504744 Ry Harris-Foulkes estimate = -12580.02505603 Ry estimated scf accuracy < 0.00000938 Ry total all-electron energy = -383496.096213 Ry The total energy is the sum of the following terms: one-electron contribution = -17382.71283367 Ry hartree contribution = 9010.01676948 Ry xc contribution = -1231.72167054 Ry ewald contribution = 6781.71468908 Ry one-center paw contrib. = -9756.27922637 Ry smearing contrib. (-TS) = -1.04277542 Ry convergence has been achieved in 34 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.320E-04 0.000E+00 atom 1 type 1 force = -0.01700859 0.01138083 0.03835251 atom 2 type 1 force = 0.00493793 0.00566790 0.01973966 atom 3 type 1 force = 0.03418237 0.01233133 0.02369600 atom 4 type 1 force = 0.00015625 -0.01386742 0.04118187 atom 5 type 1 force = 0.02145981 -0.01352550 0.03525068 atom 6 type 1 force = -0.01569169 0.01138832 0.00868488 atom 7 type 1 force = 0.02135743 0.03095162 0.02160925 atom 8 type 1 force = 0.00337039 -0.01709418 0.01216427 atom 9 type 1 force = -0.03718285 -0.00441688 0.02202174 atom 10 type 1 force = -0.00848673 0.03025318 0.03002259 atom 11 type 1 force = 0.01223123 0.00583883 -0.02061530 atom 12 type 1 force = 0.03084896 -0.02865297 0.00982760 atom 13 type 1 force = -0.01991415 -0.02961827 0.02491722 atom 14 type 1 force = -0.02197379 0.00514293 -0.01150333 atom 15 type 1 force = -0.00218618 -0.02383946 -0.00805467 atom 16 type 1 force = -0.01337379 -0.04084282 0.00699877 atom 17 type 1 force = 0.04319906 -0.00299790 -0.00199904 atom 18 type 1 force = -0.01733998 -0.01188778 0.00155945 atom 19 type 1 force = -0.01649300 0.04020734 0.00197778 atom 20 type 1 force = 0.01627005 -0.04008232 -0.00209488 atom 21 type 1 force = 0.01744097 0.01159172 -0.00153135 atom 22 type 1 force = -0.04322453 0.00311538 0.00176430 atom 23 type 1 force = 0.00218341 0.02380263 0.00797724 atom 24 type 1 force = 0.01314094 0.04077744 -0.00683027 atom 25 type 1 force = 0.02202221 -0.00498423 0.01140592 atom 26 type 1 force = 0.01573261 -0.01096983 -0.00901495 atom 27 type 1 force = -0.03080800 0.02898402 -0.00975754 atom 28 type 1 force = -0.01201398 -0.00604646 0.02056299 atom 29 type 1 force = 0.03707381 0.00415437 -0.02196788 atom 30 type 1 force = -0.02132364 -0.03103810 -0.02158042 atom 31 type 1 force = -0.00364821 0.01712896 -0.01197052 atom 32 type 1 force = 0.00849376 -0.03003280 -0.03016221 atom 33 type 1 force = -0.02144997 0.01365166 -0.03506823 atom 34 type 1 force = 0.01994169 0.02934330 -0.02490026 atom 35 type 1 force = -0.03412511 -0.01240715 -0.02364072 atom 36 type 1 force = -0.00481310 -0.00573730 -0.01973517 atom 37 type 1 force = 0.01711971 -0.01140883 -0.03813524 atom 38 type 1 force = -0.00010530 0.01373845 -0.04115273 Total force = 0.229212 Total SCF correction = 0.010653 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -12580.0250474359 Ry new trust radius = 0.0435428200 bohr new conv_thr = 0.0000100000 Ry ATOMIC_POSITIONS (angstrom) Pd -1.666618840 0.869872854 3.689743477 Pd 0.926755199 0.953141432 3.068068586 Pd 3.458309734 0.967148560 2.224123251 Pd -0.166913685 -1.318026512 3.942328509 Pd 2.396421365 -1.269571548 3.209182175 Pd -2.464760816 1.792146242 1.316340871 Pd 1.957292946 3.156926791 1.971307843 Pd 0.645764405 -2.746533372 1.840527472 Pd -3.437133837 -0.509194653 2.253533995 Pd -0.604242134 3.108158122 2.703799068 Pd -0.880793101 -0.463295324 1.529805753 Pd 3.187260775 -2.600325630 1.040291773 Pd -1.937488166 -2.697048382 2.506439424 Pd 1.696631150 -0.414539081 0.792341742 Pd 0.187534843 1.787194039 0.538166510 Pd -1.146049187 -4.029143390 0.336239180 Pd 4.249180746 -0.363751760 0.055193852 Pd -2.745605233 -1.907908482 0.089118895 Pd -1.312849861 3.965429320 0.282376424 Pd 1.415393129 -3.980573188 -0.396885983 Pd 2.848581152 1.892659022 -0.203432146 Pd -4.146254054 0.348644230 -0.169773742 Pd -0.084654477 -1.802359602 -0.652603728 Pd 1.248582587 4.014002372 -0.450350203 Pd -1.593639607 0.399477418 -0.906841226 Pd 2.567708117 -1.807063061 -1.430938485 Pd -3.084372703 2.585201863 -1.154869640 Pd 0.983820207 0.448117451 -1.644213874 Pd 3.539936194 0.494093657 -2.367871301 Pd -1.854268113 -3.172228226 -2.085600067 Pd -0.543099961 2.731453904 -1.954912997 Pd 0.707256756 -3.123241724 -2.818294802 Pd -2.293281885 1.254289409 -3.323688207 Pd 2.040328608 2.681991074 -2.620626829 Pd -3.355156438 -0.982442062 -2.338543670 Pd -0.823555971 -0.968435787 -3.182491051 Pd 1.769777311 -0.885005361 -3.803988458 Pd 0.270072665 1.302829806 -4.056713849 Check: negative starting charge= -0.000456 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000460 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 4578.8 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.466E-04 0.000E+00 total cpu time spent up to now is 4737.3 secs total energy = -12579.95937008 Ry Harris-Foulkes estimate = -12582.68081510 Ry estimated scf accuracy < 0.12964867 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.0 negative rho (up, down): 0.174E-03 0.000E+00 total cpu time spent up to now is 4878.9 secs total energy = -12579.76803603 Ry Harris-Foulkes estimate = -12580.32548231 Ry estimated scf accuracy < 5.52597342 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.0 negative rho (up, down): 0.258E-03 0.000E+00 total cpu time spent up to now is 5014.4 secs total energy = -12579.97451022 Ry Harris-Foulkes estimate = -12580.11410141 Ry estimated scf accuracy < 1.58690972 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.0 negative rho (up, down): 0.277E-03 0.000E+00 total cpu time spent up to now is 5140.7 secs total energy = -12580.00190749 Ry Harris-Foulkes estimate = -12580.11326245 Ry estimated scf accuracy < 2.06167087 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 2.0 negative rho (up, down): 0.270E-03 0.000E+00 total cpu time spent up to now is 5264.7 secs total energy = -12580.05413803 Ry Harris-Foulkes estimate = -12580.06521649 Ry estimated scf accuracy < 0.11115012 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 1.0 negative rho (up, down): 0.260E-03 0.000E+00 total cpu time spent up to now is 5387.7 secs total energy = -12580.05957827 Ry Harris-Foulkes estimate = -12580.06328395 Ry estimated scf accuracy < 0.06095250 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 1.0 negative rho (up, down): 0.235E-03 0.000E+00 total cpu time spent up to now is 5510.9 secs total energy = -12580.06312191 Ry Harris-Foulkes estimate = -12580.06298310 Ry estimated scf accuracy < 0.02490618 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 4.0 negative rho (up, down): 0.190E-03 0.000E+00 total cpu time spent up to now is 5635.2 secs total energy = -12580.06391629 Ry Harris-Foulkes estimate = -12580.06561939 Ry estimated scf accuracy < 0.08634552 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 1.0 negative rho (up, down): 0.171E-03 0.000E+00 total cpu time spent up to now is 5758.4 secs total energy = -12580.06602751 Ry Harris-Foulkes estimate = -12580.06567970 Ry estimated scf accuracy < 0.01253703 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.0 negative rho (up, down): 0.647E-04 0.000E+00 total cpu time spent up to now is 5881.6 secs total energy = -12580.06835444 Ry Harris-Foulkes estimate = -12580.06621706 Ry estimated scf accuracy < 0.00957914 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 6005.0 secs total energy = -12580.06817921 Ry Harris-Foulkes estimate = -12580.06919205 Ry estimated scf accuracy < 0.01132758 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 6128.1 secs total energy = -12580.06757222 Ry Harris-Foulkes estimate = -12580.07033937 Ry estimated scf accuracy < 0.03323596 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 6251.5 secs total energy = -12580.06634302 Ry Harris-Foulkes estimate = -12580.07187220 Ry estimated scf accuracy < 0.09961557 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 6374.7 secs total energy = -12580.06690212 Ry Harris-Foulkes estimate = -12580.07155148 Ry estimated scf accuracy < 0.10084012 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 negative rho (up, down): 0.341E-04 0.000E+00 total cpu time spent up to now is 6498.0 secs total energy = -12580.06871680 Ry Harris-Foulkes estimate = -12580.06936735 Ry estimated scf accuracy < 0.00288652 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.0 negative rho (up, down): 0.327E-04 0.000E+00 total cpu time spent up to now is 6623.8 secs total energy = -12580.06816159 Ry Harris-Foulkes estimate = -12580.07007256 Ry estimated scf accuracy < 0.02037647 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 3.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 6748.8 secs total energy = -12580.06835289 Ry Harris-Foulkes estimate = -12580.07012574 Ry estimated scf accuracy < 0.02286210 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.60E-07, avg # of iterations = 2.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 6872.8 secs total energy = -12580.06916754 Ry Harris-Foulkes estimate = -12580.06928792 Ry estimated scf accuracy < 0.00165037 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 6996.1 secs total energy = -12580.06920104 Ry Harris-Foulkes estimate = -12580.06929241 Ry estimated scf accuracy < 0.00138537 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 1.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7119.3 secs total energy = -12580.06925030 Ry Harris-Foulkes estimate = -12580.06925517 Ry estimated scf accuracy < 0.00007521 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 4.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7246.3 secs total energy = -12580.06922817 Ry Harris-Foulkes estimate = -12580.06928055 Ry estimated scf accuracy < 0.00050288 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7374.3 secs total energy = -12580.06917826 Ry Harris-Foulkes estimate = -12580.06933392 Ry estimated scf accuracy < 0.00210396 Ry iteration # 23 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7500.7 secs total energy = -12580.06920201 Ry Harris-Foulkes estimate = -12580.06931359 Ry estimated scf accuracy < 0.00214163 Ry iteration # 24 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7626.4 secs total energy = -12580.06920674 Ry Harris-Foulkes estimate = -12580.06931643 Ry estimated scf accuracy < 0.00245967 Ry iteration # 25 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7750.5 secs total energy = -12580.06926015 Ry Harris-Foulkes estimate = -12580.06926231 Ry estimated scf accuracy < 0.00001851 Ry iteration # 26 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 7872.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.5937 -8.6444 -8.5771 -8.5766 -8.5763 -8.4563 -8.4561 -8.3549 -8.3104 -8.3104 -8.3103 -8.1488 -8.1486 -8.1481 -7.9040 -7.9038 -7.9031 -7.9009 -7.9008 -7.9002 -7.6876 -7.6869 -7.6432 -7.6427 -7.5633 -7.5630 -7.5627 -7.5229 -7.5223 -7.5218 -7.5120 -7.5116 -7.5113 -7.5112 -7.4495 -7.4490 -7.4490 -7.3887 -7.2521 -7.2518 -7.2517 -7.2303 -7.2295 -7.0638 -7.0636 -7.0633 -7.0042 -6.9107 -6.9102 -6.9096 -6.7480 -6.6044 -6.6040 -6.6037 -6.5586 -6.5583 -6.5580 -6.5395 -6.5389 -6.5364 -6.5361 -6.5359 -6.5358 -6.5355 -6.5353 -6.4848 -6.4846 -6.4581 -6.3539 -6.3538 -6.3537 -6.2880 -6.2880 -6.2876 -6.2050 -6.2047 -6.2045 -6.1359 -6.1355 -6.1352 -6.1251 -6.1243 -5.9738 -5.9733 -5.8820 -5.8819 -5.8817 -5.8626 -5.8195 -5.8191 -5.8189 -5.8122 -5.8120 -5.8118 -5.7081 -5.7079 -5.7079 -5.6331 -5.6327 -5.6325 -5.6205 -5.6202 -5.5414 -5.5406 -5.5404 -5.4969 -5.4968 -5.4966 -5.4799 -5.4796 -5.4794 -5.4784 -5.4531 -5.4529 -5.4526 -5.4485 -5.4483 -5.1911 -5.1908 -5.1908 -4.9226 -4.9225 -4.9223 -4.7672 -4.7671 -4.7669 -4.7655 -4.7649 -4.7165 -4.7165 -4.6678 -4.6677 -4.6676 -4.6545 -4.6543 -4.6541 -4.5521 -4.5521 -4.5519 -4.5372 -4.5369 -4.5172 -4.4584 -4.4582 -4.4582 -4.4301 -4.4300 -4.4300 -4.3823 -4.3822 -4.3821 -4.3404 -4.3402 -4.2752 -4.2752 -4.2750 -4.1828 -4.1826 -4.1826 -4.1686 -4.1198 -4.1197 -4.1009 -4.1007 -4.1006 -4.0937 -4.0937 -4.0936 -4.0584 -4.0583 -4.0582 -4.0423 -4.0420 -3.9965 -3.9964 -3.9961 -3.9686 -3.9685 -3.9685 -3.9670 -3.9670 -3.9669 -3.9499 -3.8788 -3.8787 -3.8785 -3.7876 -3.7876 -3.7874 -3.6991 -3.6990 -3.6990 -3.6818 -3.6568 -3.5129 -3.5128 -3.4707 -3.4706 -3.4704 -3.3534 -2.9454 -2.9452 -2.9451 -2.6352 -2.6350 -2.6348 -2.6297 -1.7991 -1.7990 -1.7987 -1.3648 -1.1029 -1.1028 -1.0836 -1.0835 -1.0832 -1.0045 -1.0044 -1.0042 -0.5729 -0.3655 -0.3629 -0.3610 -0.2362 -0.2314 0.4417 0.4421 0.4437 the Fermi energy is -3.5088 ev ! total energy = -12580.06925681 Ry Harris-Foulkes estimate = -12580.06926237 Ry estimated scf accuracy < 0.00000803 Ry total all-electron energy = -383496.140423 Ry The total energy is the sum of the following terms: one-electron contribution = -17242.82873788 Ry hartree contribution = 8940.48401755 Ry xc contribution = -1231.39331137 Ry ewald contribution = 6710.93461720 Ry one-center paw contrib. = -9756.21439690 Ry smearing contrib. (-TS) = -1.05144540 Ry convergence has been achieved in 26 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.313E-04 0.000E+00 atom 1 type 1 force = -0.01287586 0.00770665 0.02855589 atom 2 type 1 force = 0.00428853 0.00503705 0.01543903 atom 3 type 1 force = 0.02534183 0.00805879 0.01727902 atom 4 type 1 force = -0.00080793 -0.00955162 0.03072500 atom 5 type 1 force = 0.01742851 -0.00944323 0.02508307 atom 6 type 1 force = -0.01240990 0.00873754 0.00728157 atom 7 type 1 force = 0.01489103 0.02326663 0.01566500 atom 8 type 1 force = 0.00346530 -0.01335432 0.00937133 atom 9 type 1 force = -0.02719399 -0.00318137 0.01718525 atom 10 type 1 force = -0.00518903 0.02304924 0.02163619 atom 11 type 1 force = 0.00105577 0.00106015 -0.00157998 atom 12 type 1 force = 0.02347942 -0.02012093 0.00786696 atom 13 type 1 force = -0.01520477 -0.02081198 0.01926885 atom 14 type 1 force = -0.00151395 0.00054965 -0.00085483 atom 15 type 1 force = 0.00019113 -0.00188932 -0.00032231 atom 16 type 1 force = -0.00937077 -0.03054782 0.00337947 atom 17 type 1 force = 0.03161158 -0.00267930 0.00025425 atom 18 type 1 force = -0.01415425 -0.00902758 0.00036588 atom 19 type 1 force = -0.01073032 0.02994396 0.00245397 atom 20 type 1 force = 0.01126420 -0.02985509 -0.00241445 atom 21 type 1 force = 0.01350239 0.00919933 -0.00046184 atom 22 type 1 force = -0.03218184 0.00241272 -0.00008714 atom 23 type 1 force = 0.00039943 0.00199925 0.00010122 atom 24 type 1 force = 0.00951154 0.03015197 -0.00343905 atom 25 type 1 force = 0.00192788 -0.00059045 0.00058613 atom 26 type 1 force = 0.01223682 -0.00897178 -0.00676929 atom 27 type 1 force = -0.02360968 0.02006832 -0.00805594 atom 28 type 1 force = -0.00090254 -0.00067658 0.00144094 atom 29 type 1 force = 0.02657600 0.00339082 -0.01698781 atom 30 type 1 force = -0.01499161 -0.02335633 -0.01596544 atom 31 type 1 force = -0.00273809 0.01320616 -0.00950493 atom 32 type 1 force = 0.00537278 -0.02304658 -0.02148987 atom 33 type 1 force = -0.01715619 0.00933935 -0.02535428 atom 34 type 1 force = 0.01483530 0.02064905 -0.01902220 atom 35 type 1 force = -0.02561436 -0.00814226 -0.01759150 atom 36 type 1 force = -0.00436609 -0.00482938 -0.01539932 atom 37 type 1 force = 0.01266808 -0.00749968 -0.02831088 atom 38 type 1 force = 0.00096369 0.00974899 -0.03032796 Total force = 0.163685 Total SCF correction = 0.011733 number of scf cycles = 2 number of bfgs steps = 1 energy old = -12580.0250474359 Ry energy new = -12580.0692568076 Ry CASE: energy _new < energy _old new trust radius = 0.0478971020 bohr new conv_thr = 0.0000032182 Ry ATOMIC_POSITIONS (angstrom) Pd -1.676694836 0.875985788 3.712133034 Pd 0.930061463 0.957015751 3.080105614 Pd 3.478189290 0.973570251 2.237704496 Pd -0.167462263 -1.325586613 3.966413037 Pd 2.409953168 -1.277033233 3.228955675 Pd -2.474424211 1.798973287 1.321975199 Pd 1.969061270 3.175148930 1.983629141 Pd 0.648393619 -2.756946421 1.847846303 Pd -3.458500676 -0.511698896 2.266935840 Pd -0.608414424 3.126182017 2.720829058 Pd -0.879225850 -0.462162186 1.527302289 Pd 3.205623186 -2.616213077 1.046409459 Pd -1.949374969 -2.713480196 2.521481573 Pd 1.694080493 -0.413806909 0.790963363 Pd 0.187517645 1.784255964 0.537392580 Pd -1.153450339 -4.053082085 0.339057113 Pd 4.274016925 -0.365811422 0.055233146 Pd -2.756588815 -1.914970454 0.089478804 Pd -1.321405423 3.988906562 0.284210347 Pd 1.424303005 -4.003980362 -0.398700556 Pd 2.859120408 1.899819636 -0.203856559 Pd -4.171486715 0.350527397 -0.169713408 Pd -0.084228672 -1.799347948 -0.651988142 Pd 1.256065261 4.037662588 -0.453197853 Pd -1.590799112 0.398727856 -0.905655503 Pd 2.577254506 -1.814023631 -1.436240775 Pd -3.102822484 2.601075529 -1.161113356 Pd 0.982373879 0.447235624 -1.641810236 Pd 3.560867791 0.496724929 -2.381132794 Pd -1.866103746 -3.190518371 -2.098127361 Pd -0.545244789 2.741766772 -1.962311055 Pd 0.711556721 -3.141248707 -2.835233059 Pd -2.306624518 1.261687816 -3.343636963 Pd 2.051961536 2.698291296 -2.635497086 Pd -3.375220732 -0.988926718 -2.352337440 Pd -0.826907391 -0.972171103 -3.194500279 Pd 1.779717077 -0.890976947 -3.826193555 Pd 0.270732543 1.310517707 -4.080521550 Check: negative starting charge= -0.000460 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000467 negative rho (up, down): 0.110E-03 0.000E+00 total cpu time spent up to now is 8098.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.494E-04 0.000E+00 total cpu time spent up to now is 8257.2 secs total energy = -12579.90773739 Ry Harris-Foulkes estimate = -12583.02556075 Ry estimated scf accuracy < 0.23867469 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 4.0 negative rho (up, down): 0.190E-03 0.000E+00 total cpu time spent up to now is 8400.0 secs total energy = -12579.36211617 Ry Harris-Foulkes estimate = -12580.79816661 Ry estimated scf accuracy < 17.54407868 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 3.0 negative rho (up, down): 0.260E-03 0.000E+00 total cpu time spent up to now is 8534.9 secs total energy = -12579.99818469 Ry Harris-Foulkes estimate = -12580.15503679 Ry estimated scf accuracy < 1.14302901 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 3.0 negative rho (up, down): 0.294E-03 0.000E+00 total cpu time spent up to now is 8659.5 secs total energy = -12579.99275811 Ry Harris-Foulkes estimate = -12580.17410075 Ry estimated scf accuracy < 3.68146160 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 1.0 negative rho (up, down): 0.279E-03 0.000E+00 total cpu time spent up to now is 8782.8 secs total energy = -12580.08251028 Ry Harris-Foulkes estimate = -12580.09831647 Ry estimated scf accuracy < 0.16279749 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 1.0 negative rho (up, down): 0.275E-03 0.000E+00 total cpu time spent up to now is 8906.2 secs total energy = -12580.09068720 Ry Harris-Foulkes estimate = -12580.09425404 Ry estimated scf accuracy < 0.07594094 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.0 negative rho (up, down): 0.262E-03 0.000E+00 total cpu time spent up to now is 9029.2 secs total energy = -12580.09308371 Ry Harris-Foulkes estimate = -12580.09485857 Ry estimated scf accuracy < 0.07373452 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 1.0 negative rho (up, down): 0.208E-03 0.000E+00 total cpu time spent up to now is 9152.4 secs total energy = -12580.09630539 Ry Harris-Foulkes estimate = -12580.09577356 Ry estimated scf accuracy < 0.05427537 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 negative rho (up, down): 0.179E-03 0.000E+00 total cpu time spent up to now is 9275.4 secs total energy = -12580.09805710 Ry Harris-Foulkes estimate = -12580.09769764 Ry estimated scf accuracy < 0.02714314 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 1.0 negative rho (up, down): 0.678E-04 0.000E+00 total cpu time spent up to now is 9398.6 secs total energy = -12580.10116477 Ry Harris-Foulkes estimate = -12580.09850742 Ry estimated scf accuracy < 0.01840506 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 1.0 negative rho (up, down): 0.341E-04 0.000E+00 total cpu time spent up to now is 9521.5 secs total energy = -12580.10031082 Ry Harris-Foulkes estimate = -12580.10213547 Ry estimated scf accuracy < 0.01576472 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.0 negative rho (up, down): 0.321E-04 0.000E+00 total cpu time spent up to now is 9645.2 secs total energy = -12580.09541716 Ry Harris-Foulkes estimate = -12580.10676149 Ry estimated scf accuracy < 0.17055812 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.0 negative rho (up, down): 0.338E-04 0.000E+00 total cpu time spent up to now is 9773.1 secs total energy = -12580.08750428 Ry Harris-Foulkes estimate = -12580.11705182 Ry estimated scf accuracy < 0.45156536 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 3.0 negative rho (up, down): 0.334E-04 0.000E+00 total cpu time spent up to now is 9899.9 secs total energy = -12580.09834605 Ry Harris-Foulkes estimate = -12580.10616195 Ry estimated scf accuracy < 0.15398005 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 1.0 negative rho (up, down): 0.347E-04 0.000E+00 total cpu time spent up to now is 10022.8 secs total energy = -12580.10157709 Ry Harris-Foulkes estimate = -12580.10236225 Ry estimated scf accuracy < 0.00359114 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 3.0 negative rho (up, down): 0.339E-04 0.000E+00 total cpu time spent up to now is 10148.9 secs total energy = -12580.10030953 Ry Harris-Foulkes estimate = -12580.10358242 Ry estimated scf accuracy < 0.03420186 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 3.0 negative rho (up, down): 0.321E-04 0.000E+00 total cpu time spent up to now is 10275.7 secs total energy = -12580.09928231 Ry Harris-Foulkes estimate = -12580.10505179 Ry estimated scf accuracy < 0.10378278 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 2.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 10400.9 secs total energy = -12580.10132388 Ry Harris-Foulkes estimate = -12580.10326044 Ry estimated scf accuracy < 0.03166777 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 2.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 10524.7 secs total energy = -12580.10223151 Ry Harris-Foulkes estimate = -12580.10232261 Ry estimated scf accuracy < 0.00060938 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 10650.6 secs total energy = -12580.10225212 Ry Harris-Foulkes estimate = -12580.10233077 Ry estimated scf accuracy < 0.00079738 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 10774.7 secs total energy = -12580.10217270 Ry Harris-Foulkes estimate = -12580.10242010 Ry estimated scf accuracy < 0.00262160 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 10900.9 secs total energy = -12580.10187552 Ry Harris-Foulkes estimate = -12580.10271803 Ry estimated scf accuracy < 0.01551144 Ry iteration # 23 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11025.9 secs total energy = -12580.10211102 Ry Harris-Foulkes estimate = -12580.10249357 Ry estimated scf accuracy < 0.00568446 Ry iteration # 24 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11150.9 secs total energy = -12580.10216908 Ry Harris-Foulkes estimate = -12580.10245776 Ry estimated scf accuracy < 0.00565531 Ry iteration # 25 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11275.1 secs total energy = -12580.10229206 Ry Harris-Foulkes estimate = -12580.10234437 Ry estimated scf accuracy < 0.00046607 Ry iteration # 26 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11399.2 secs total energy = -12580.10231060 Ry Harris-Foulkes estimate = -12580.10232792 Ry estimated scf accuracy < 0.00019783 Ry iteration # 27 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11523.3 secs total energy = -12580.10231154 Ry Harris-Foulkes estimate = -12580.10232552 Ry estimated scf accuracy < 0.00020862 Ry iteration # 28 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 11647.4 secs total energy = -12580.10229820 Ry Harris-Foulkes estimate = -12580.10233207 Ry estimated scf accuracy < 0.00041429 Ry iteration # 29 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11772.4 secs total energy = -12580.10226756 Ry Harris-Foulkes estimate = -12580.10237371 Ry estimated scf accuracy < 0.00111891 Ry iteration # 30 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 11897.2 secs total energy = -12580.10229616 Ry Harris-Foulkes estimate = -12580.10234573 Ry estimated scf accuracy < 0.00052542 Ry iteration # 31 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 12021.1 secs total energy = -12580.10231925 Ry Harris-Foulkes estimate = -12580.10232246 Ry estimated scf accuracy < 0.00001349 Ry iteration # 32 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12150.1 secs total energy = -12580.10230364 Ry Harris-Foulkes estimate = -12580.10233861 Ry estimated scf accuracy < 0.00065549 Ry iteration # 33 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12276.0 secs total energy = -12580.10231313 Ry Harris-Foulkes estimate = -12580.10233052 Ry estimated scf accuracy < 0.00026521 Ry iteration # 34 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12401.2 secs total energy = -12580.10231623 Ry Harris-Foulkes estimate = -12580.10232867 Ry estimated scf accuracy < 0.00025061 Ry iteration # 35 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12525.0 secs total energy = -12580.10232242 Ry Harris-Foulkes estimate = -12580.10232267 Ry estimated scf accuracy < 0.00000399 Ry iteration # 36 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12649.4 secs total energy = -12580.10232230 Ry Harris-Foulkes estimate = -12580.10232302 Ry estimated scf accuracy < 0.00000759 Ry iteration # 37 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12773.8 secs total energy = -12580.10232191 Ry Harris-Foulkes estimate = -12580.10232348 Ry estimated scf accuracy < 0.00002308 Ry iteration # 38 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 12897.9 secs total energy = -12580.10232220 Ry Harris-Foulkes estimate = -12580.10232321 Ry estimated scf accuracy < 0.00001844 Ry iteration # 39 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13022.1 secs total energy = -12580.10232219 Ry Harris-Foulkes estimate = -12580.10232327 Ry estimated scf accuracy < 0.00001164 Ry iteration # 40 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13146.2 secs total energy = -12580.10232205 Ry Harris-Foulkes estimate = -12580.10232336 Ry estimated scf accuracy < 0.00001151 Ry iteration # 41 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13270.9 secs total energy = -12580.10232187 Ry Harris-Foulkes estimate = -12580.10232366 Ry estimated scf accuracy < 0.00002140 Ry iteration # 42 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13395.4 secs total energy = -12580.10232182 Ry Harris-Foulkes estimate = -12580.10232362 Ry estimated scf accuracy < 0.00003098 Ry iteration # 43 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13519.6 secs total energy = -12580.10232225 Ry Harris-Foulkes estimate = -12580.10232333 Ry estimated scf accuracy < 0.00001677 Ry iteration # 44 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13643.8 secs total energy = -12580.10232246 Ry Harris-Foulkes estimate = -12580.10232310 Ry estimated scf accuracy < 0.00001016 Ry iteration # 45 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13767.9 secs total energy = -12580.10232216 Ry Harris-Foulkes estimate = -12580.10232356 Ry estimated scf accuracy < 0.00001966 Ry iteration # 46 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 13892.5 secs total energy = -12580.10232243 Ry Harris-Foulkes estimate = -12580.10232322 Ry estimated scf accuracy < 0.00000856 Ry iteration # 47 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14016.7 secs total energy = -12580.10232203 Ry Harris-Foulkes estimate = -12580.10232347 Ry estimated scf accuracy < 0.00001910 Ry iteration # 48 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14141.2 secs total energy = -12580.10232110 Ry Harris-Foulkes estimate = -12580.10232457 Ry estimated scf accuracy < 0.00007103 Ry iteration # 49 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14266.2 secs total energy = -12580.10232217 Ry Harris-Foulkes estimate = -12580.10232347 Ry estimated scf accuracy < 0.00001565 Ry iteration # 50 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14391.0 secs total energy = -12580.10232233 Ry Harris-Foulkes estimate = -12580.10232333 Ry estimated scf accuracy < 0.00000949 Ry iteration # 51 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14515.1 secs total energy = -12580.10232231 Ry Harris-Foulkes estimate = -12580.10232331 Ry estimated scf accuracy < 0.00001157 Ry iteration # 52 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14639.0 secs total energy = -12580.10232148 Ry Harris-Foulkes estimate = -12580.10232401 Ry estimated scf accuracy < 0.00004474 Ry iteration # 53 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14763.2 secs total energy = -12580.10232131 Ry Harris-Foulkes estimate = -12580.10232400 Ry estimated scf accuracy < 0.00003919 Ry iteration # 54 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 14888.6 secs total energy = -12580.10231972 Ry Harris-Foulkes estimate = -12580.10232595 Ry estimated scf accuracy < 0.00011957 Ry iteration # 55 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15014.4 secs total energy = -12580.10232213 Ry Harris-Foulkes estimate = -12580.10232340 Ry estimated scf accuracy < 0.00001420 Ry iteration # 56 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15139.6 secs total energy = -12580.10232132 Ry Harris-Foulkes estimate = -12580.10232427 Ry estimated scf accuracy < 0.00003337 Ry iteration # 57 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15265.9 secs total energy = -12580.10232097 Ry Harris-Foulkes estimate = -12580.10232458 Ry estimated scf accuracy < 0.00005357 Ry iteration # 58 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15390.9 secs total energy = -12580.10232140 Ry Harris-Foulkes estimate = -12580.10232419 Ry estimated scf accuracy < 0.00005471 Ry iteration # 59 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15516.7 secs total energy = -12580.10232151 Ry Harris-Foulkes estimate = -12580.10232405 Ry estimated scf accuracy < 0.00002954 Ry iteration # 60 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15641.7 secs total energy = -12580.10232121 Ry Harris-Foulkes estimate = -12580.10232403 Ry estimated scf accuracy < 0.00002398 Ry iteration # 61 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15768.9 secs total energy = -12580.10231901 Ry Harris-Foulkes estimate = -12580.10232651 Ry estimated scf accuracy < 0.00010587 Ry iteration # 62 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 15897.0 secs total energy = -12580.10231897 Ry Harris-Foulkes estimate = -12580.10232626 Ry estimated scf accuracy < 0.00013224 Ry iteration # 63 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16022.8 secs total energy = -12580.10232051 Ry Harris-Foulkes estimate = -12580.10232506 Ry estimated scf accuracy < 0.00007322 Ry iteration # 64 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16148.0 secs total energy = -12580.10232079 Ry Harris-Foulkes estimate = -12580.10232413 Ry estimated scf accuracy < 0.00005091 Ry iteration # 65 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16276.4 secs total energy = -12580.10231813 Ry Harris-Foulkes estimate = -12580.10232748 Ry estimated scf accuracy < 0.00012906 Ry iteration # 66 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16405.3 secs total energy = -12580.10232032 Ry Harris-Foulkes estimate = -12580.10232512 Ry estimated scf accuracy < 0.00005439 Ry iteration # 67 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16533.7 secs total energy = -12580.10231836 Ry Harris-Foulkes estimate = -12580.10232627 Ry estimated scf accuracy < 0.00011425 Ry iteration # 68 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16662.9 secs total energy = -12580.10231377 Ry Harris-Foulkes estimate = -12580.10233155 Ry estimated scf accuracy < 0.00035123 Ry iteration # 69 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16796.3 secs total energy = -12580.10231683 Ry Harris-Foulkes estimate = -12580.10232846 Ry estimated scf accuracy < 0.00015141 Ry iteration # 70 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 16929.5 secs total energy = -12580.10231868 Ry Harris-Foulkes estimate = -12580.10232670 Ry estimated scf accuracy < 0.00008352 Ry iteration # 71 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17059.8 secs total energy = -12580.10231970 Ry Harris-Foulkes estimate = -12580.10232548 Ry estimated scf accuracy < 0.00007195 Ry iteration # 72 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17190.1 secs total energy = -12580.10231539 Ry Harris-Foulkes estimate = -12580.10232924 Ry estimated scf accuracy < 0.00026015 Ry iteration # 73 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17319.6 secs total energy = -12580.10231381 Ry Harris-Foulkes estimate = -12580.10232895 Ry estimated scf accuracy < 0.00021520 Ry iteration # 74 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17456.6 secs total energy = -12580.10230004 Ry Harris-Foulkes estimate = -12580.10234512 Ry estimated scf accuracy < 0.00085447 Ry iteration # 75 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17592.7 secs total energy = -12580.10231700 Ry Harris-Foulkes estimate = -12580.10232734 Ry estimated scf accuracy < 0.00012021 Ry iteration # 76 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17730.2 secs total energy = -12580.10231080 Ry Harris-Foulkes estimate = -12580.10233350 Ry estimated scf accuracy < 0.00026013 Ry iteration # 77 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 17869.1 secs total energy = -12580.10230542 Ry Harris-Foulkes estimate = -12580.10233880 Ry estimated scf accuracy < 0.00052691 Ry iteration # 78 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18004.6 secs total energy = -12580.10231038 Ry Harris-Foulkes estimate = -12580.10233471 Ry estimated scf accuracy < 0.00048098 Ry iteration # 79 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18139.9 secs total energy = -12580.10231400 Ry Harris-Foulkes estimate = -12580.10233099 Ry estimated scf accuracy < 0.00021548 Ry iteration # 80 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18276.4 secs total energy = -12580.10231263 Ry Harris-Foulkes estimate = -12580.10232928 Ry estimated scf accuracy < 0.00014003 Ry iteration # 81 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18414.5 secs total energy = -12580.10229368 Ry Harris-Foulkes estimate = -12580.10234947 Ry estimated scf accuracy < 0.00081850 Ry iteration # 82 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18555.4 secs total energy = -12580.10228395 Ry Harris-Foulkes estimate = -12580.10235709 Ry estimated scf accuracy < 0.00139257 Ry iteration # 83 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18692.1 secs total energy = -12580.10229843 Ry Harris-Foulkes estimate = -12580.10234601 Ry estimated scf accuracy < 0.00076045 Ry iteration # 84 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18829.1 secs total energy = -12580.10230601 Ry Harris-Foulkes estimate = -12580.10233389 Ry estimated scf accuracy < 0.00043344 Ry iteration # 85 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 18967.8 secs total energy = -12580.10228613 Ry Harris-Foulkes estimate = -12580.10235830 Ry estimated scf accuracy < 0.00098968 Ry iteration # 86 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19107.5 secs total energy = -12580.10230270 Ry Harris-Foulkes estimate = -12580.10234136 Ry estimated scf accuracy < 0.00045144 Ry iteration # 87 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19246.1 secs total energy = -12580.10229418 Ry Harris-Foulkes estimate = -12580.10234535 Ry estimated scf accuracy < 0.00077638 Ry iteration # 88 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19383.3 secs total energy = -12580.10227168 Ry Harris-Foulkes estimate = -12580.10237021 Ry estimated scf accuracy < 0.00186354 Ry iteration # 89 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19525.3 secs total energy = -12580.10227251 Ry Harris-Foulkes estimate = -12580.10236773 Ry estimated scf accuracy < 0.00123570 Ry iteration # 90 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19668.8 secs total energy = -12580.10227012 Ry Harris-Foulkes estimate = -12580.10237168 Ry estimated scf accuracy < 0.00114891 Ry iteration # 91 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19810.0 secs total energy = -12580.10229239 Ry Harris-Foulkes estimate = -12580.10234908 Ry estimated scf accuracy < 0.00074120 Ry iteration # 92 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 19950.2 secs total energy = -12580.10226376 Ry Harris-Foulkes estimate = -12580.10237467 Ry estimated scf accuracy < 0.00215785 Ry iteration # 93 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20088.7 secs total energy = -12580.10226008 Ry Harris-Foulkes estimate = -12580.10236411 Ry estimated scf accuracy < 0.00143131 Ry iteration # 94 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20233.1 secs total energy = -12580.10215239 Ry Harris-Foulkes estimate = -12580.10248820 Ry estimated scf accuracy < 0.00620871 Ry iteration # 95 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20377.6 secs total energy = -12580.10227178 Ry Harris-Foulkes estimate = -12580.10236319 Ry estimated scf accuracy < 0.00109115 Ry iteration # 96 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20521.6 secs total energy = -12580.10222139 Ry Harris-Foulkes estimate = -12580.10240825 Ry estimated scf accuracy < 0.00210579 Ry iteration # 97 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20668.3 secs total energy = -12580.10212912 Ry Harris-Foulkes estimate = -12580.10249677 Ry estimated scf accuracy < 0.00597636 Ry iteration # 98 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20812.4 secs total energy = -12580.10216948 Ry Harris-Foulkes estimate = -12580.10247049 Ry estimated scf accuracy < 0.00574471 Ry iteration # 99 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 20957.3 secs total energy = -12580.10223217 Ry Harris-Foulkes estimate = -12580.10241028 Ry estimated scf accuracy < 0.00234586 Ry iteration #100 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 21101.4 secs total energy = -12580.10224633 Ry Harris-Foulkes estimate = -12580.10237006 Ry estimated scf accuracy < 0.00108919 Ry iteration #101 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 21247.2 secs total energy = -12580.10210174 Ry Harris-Foulkes estimate = -12580.10251914 Ry estimated scf accuracy < 0.00613309 Ry iteration #102 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 21393.3 secs total energy = -12580.10194440 Ry Harris-Foulkes estimate = -12580.10265306 Ry estimated scf accuracy < 0.01394154 Ry iteration #103 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 21538.9 secs total energy = -12580.10206157 Ry Harris-Foulkes estimate = -12580.10256998 Ry estimated scf accuracy < 0.00779836 Ry iteration #104 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 21685.1 secs total energy = -12580.10214925 Ry Harris-Foulkes estimate = -12580.10244189 Ry estimated scf accuracy < 0.00457023 Ry iteration #105 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 21832.0 secs total energy = -12580.10197709 Ry Harris-Foulkes estimate = -12580.10265111 Ry estimated scf accuracy < 0.00891452 Ry iteration #106 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 21980.1 secs total energy = -12580.10209585 Ry Harris-Foulkes estimate = -12580.10253779 Ry estimated scf accuracy < 0.00528032 Ry iteration #107 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 22127.2 secs total energy = -12580.10208063 Ry Harris-Foulkes estimate = -12580.10252451 Ry estimated scf accuracy < 0.00712521 Ry iteration #108 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 22272.7 secs total energy = -12580.10199929 Ry Harris-Foulkes estimate = -12580.10261881 Ry estimated scf accuracy < 0.01122949 Ry iteration #109 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 22420.1 secs total energy = -12580.10195009 Ry Harris-Foulkes estimate = -12580.10262407 Ry estimated scf accuracy < 0.00817642 Ry iteration #110 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 22571.1 secs total energy = -12580.10164184 Ry Harris-Foulkes estimate = -12580.10294473 Ry estimated scf accuracy < 0.01618044 Ry iteration #111 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 22723.2 secs total energy = -12580.10194259 Ry Harris-Foulkes estimate = -12580.10265553 Ry estimated scf accuracy < 0.00948350 Ry iteration #112 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 22873.8 secs total energy = -12580.10166236 Ry Harris-Foulkes estimate = -12580.10291925 Ry estimated scf accuracy < 0.02540857 Ry iteration #113 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 23021.9 secs total energy = -12580.10177001 Ry Harris-Foulkes estimate = -12580.10269332 Ry estimated scf accuracy < 0.01235594 Ry iteration #114 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 23174.0 secs total energy = -12580.10085007 Ry Harris-Foulkes estimate = -12580.10374224 Ry estimated scf accuracy < 0.05235532 Ry iteration #115 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 23325.7 secs total energy = -12580.10185883 Ry Harris-Foulkes estimate = -12580.10271231 Ry estimated scf accuracy < 0.01037779 Ry iteration #116 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 23475.6 secs total energy = -12580.10152854 Ry Harris-Foulkes estimate = -12580.10296666 Ry estimated scf accuracy < 0.01593923 Ry iteration #117 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 23628.1 secs total energy = -12580.10035432 Ry Harris-Foulkes estimate = -12580.10405113 Ry estimated scf accuracy < 0.06166273 Ry iteration #118 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 23781.3 secs total energy = -12580.10038098 Ry Harris-Foulkes estimate = -12580.10417451 Ry estimated scf accuracy < 0.06863506 Ry iteration #119 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 23937.1 secs total energy = -12580.10098099 Ry Harris-Foulkes estimate = -12580.10366249 Ry estimated scf accuracy < 0.03571078 Ry iteration #120 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 24090.9 secs total energy = -12580.10158559 Ry Harris-Foulkes estimate = -12580.10280867 Ry estimated scf accuracy < 0.01236761 Ry iteration #121 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 24244.4 secs total energy = -12580.10059435 Ry Harris-Foulkes estimate = -12580.10382579 Ry estimated scf accuracy < 0.04595765 Ry iteration #122 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 24399.3 secs total energy = -12580.09878201 Ry Harris-Foulkes estimate = -12580.10540061 Ry estimated scf accuracy < 0.13485412 Ry iteration #123 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 24554.7 secs total energy = -12580.09965110 Ry Harris-Foulkes estimate = -12580.10482899 Ry estimated scf accuracy < 0.07734608 Ry iteration #124 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 24710.6 secs total energy = -12580.10049308 Ry Harris-Foulkes estimate = -12580.10362092 Ry estimated scf accuracy < 0.04878925 Ry iteration #125 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 24866.5 secs total energy = -12580.09888014 Ry Harris-Foulkes estimate = -12580.10543881 Ry estimated scf accuracy < 0.08132564 Ry iteration #126 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 25024.4 secs total energy = -12580.09901643 Ry Harris-Foulkes estimate = -12580.10548997 Ry estimated scf accuracy < 0.07776168 Ry iteration #127 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 25181.1 secs total energy = -12580.09923247 Ry Harris-Foulkes estimate = -12580.10507292 Ry estimated scf accuracy < 0.09944294 Ry iteration #128 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 25335.7 secs total energy = -12580.09959029 Ry Harris-Foulkes estimate = -12580.10489581 Ry estimated scf accuracy < 0.09316856 Ry iteration #129 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 25491.6 secs total energy = -12580.09950599 Ry Harris-Foulkes estimate = -12580.10434168 Ry estimated scf accuracy < 0.05333759 Ry iteration #130 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.324E-04 0.000E+00 total cpu time spent up to now is 25650.4 secs total energy = -12580.09424634 Ry Harris-Foulkes estimate = -12580.10943716 Ry estimated scf accuracy < 0.20901142 Ry iteration #131 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.321E-04 0.000E+00 total cpu time spent up to now is 25807.5 secs total energy = -12580.09745875 Ry Harris-Foulkes estimate = -12580.10653192 Ry estimated scf accuracy < 0.12003979 Ry iteration #132 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.326E-04 0.000E+00 total cpu time spent up to now is 25964.0 secs total energy = -12580.09380951 Ry Harris-Foulkes estimate = -12580.11012066 Ry estimated scf accuracy < 0.34055636 Ry iteration #133 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.0 negative rho (up, down): 0.322E-04 0.000E+00 total cpu time spent up to now is 26119.4 secs total energy = -12580.09606243 Ry Harris-Foulkes estimate = -12580.10665366 Ry estimated scf accuracy < 0.14304556 Ry iteration #134 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.334E-04 0.000E+00 total cpu time spent up to now is 26279.8 secs total energy = -12580.08656621 Ry Harris-Foulkes estimate = -12580.11719955 Ry estimated scf accuracy < 0.54698265 Ry iteration #135 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.324E-04 0.000E+00 total cpu time spent up to now is 26440.8 secs total energy = -12580.09692777 Ry Harris-Foulkes estimate = -12580.10718277 Ry estimated scf accuracy < 0.12593034 Ry iteration #136 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.322E-04 0.000E+00 total cpu time spent up to now is 26601.4 secs total energy = -12580.09587327 Ry Harris-Foulkes estimate = -12580.10770091 Ry estimated scf accuracy < 0.13354961 Ry iteration #137 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.332E-04 0.000E+00 total cpu time spent up to now is 26762.9 secs total energy = -12580.08629048 Ry Harris-Foulkes estimate = -12580.11607343 Ry estimated scf accuracy < 0.50105925 Ry iteration #138 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.338E-04 0.000E+00 total cpu time spent up to now is 26925.0 secs total energy = -12580.08142925 Ry Harris-Foulkes estimate = -12580.12124780 Ry estimated scf accuracy < 0.68680211 Ry iteration #139 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.341E-04 0.000E+00 total cpu time spent up to now is 27091.6 secs total energy = -12580.08072688 Ry Harris-Foulkes estimate = -12580.12429917 Ry estimated scf accuracy < 0.56895297 Ry iteration #140 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.331E-04 0.000E+00 total cpu time spent up to now is 27256.6 secs total energy = -12580.09200867 Ry Harris-Foulkes estimate = -12580.10971353 Ry estimated scf accuracy < 0.22125676 Ry iteration #141 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.332E-04 0.000E+00 total cpu time spent up to now is 27419.2 secs total energy = -12580.08532593 Ry Harris-Foulkes estimate = -12580.11666984 Ry estimated scf accuracy < 0.43543820 Ry iteration #142 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.357E-04 0.000E+00 total cpu time spent up to now is 27583.9 secs total energy = -12580.06415798 Ry Harris-Foulkes estimate = -12580.13547382 Ry estimated scf accuracy < 1.50555475 Ry iteration #143 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.354E-04 0.000E+00 total cpu time spent up to now is 27748.9 secs total energy = -12580.07138190 Ry Harris-Foulkes estimate = -12580.13058137 Ry estimated scf accuracy < 0.93233480 Ry iteration #144 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.341E-04 0.000E+00 total cpu time spent up to now is 27914.0 secs total energy = -12580.08206407 Ry Harris-Foulkes estimate = -12580.11751241 Ry estimated scf accuracy < 0.56581976 Ry iteration #145 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.349E-04 0.000E+00 total cpu time spent up to now is 28080.4 secs total energy = -12580.06715871 Ry Harris-Foulkes estimate = -12580.13111552 Ry estimated scf accuracy < 0.74822338 Ry iteration #146 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 14.0 negative rho (up, down): 0.368E-04 0.000E+00 total cpu time spent up to now is 28254.1 secs total energy = -12580.04795949 Ry Harris-Foulkes estimate = -12580.15171735 Ry estimated scf accuracy < 1.26505142 Ry iteration #147 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.394E-04 0.000E+00 total cpu time spent up to now is 28423.9 secs total energy = -12580.03564439 Ry Harris-Foulkes estimate = -12580.16384156 Ry estimated scf accuracy < 2.30999274 Ry iteration #148 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.374E-04 0.000E+00 total cpu time spent up to now is 28591.5 secs total energy = -12580.05906200 Ry Harris-Foulkes estimate = -12580.14450902 Ry estimated scf accuracy < 1.51164000 Ry iteration #149 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.344E-04 0.000E+00 total cpu time spent up to now is 28759.0 secs total energy = -12580.07353485 Ry Harris-Foulkes estimate = -12580.12252377 Ry estimated scf accuracy < 0.50601714 Ry iteration #150 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.434E-04 0.000E+00 total cpu time spent up to now is 28930.6 secs total energy = -12579.98669479 Ry Harris-Foulkes estimate = -12580.19395271 Ry estimated scf accuracy < 3.49457615 Ry iteration #151 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.410E-04 0.000E+00 total cpu time spent up to now is 29102.1 secs total energy = -12580.02229524 Ry Harris-Foulkes estimate = -12580.17049460 Ry estimated scf accuracy < 2.23926626 Ry iteration #152 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.445E-04 0.000E+00 total cpu time spent up to now is 29273.6 secs total energy = -12579.98885126 Ry Harris-Foulkes estimate = -12580.20361718 Ry estimated scf accuracy < 4.53922740 Ry iteration #153 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 8.0 negative rho (up, down): 0.420E-04 0.000E+00 total cpu time spent up to now is 29441.4 secs total energy = -12580.00006820 Ry Harris-Foulkes estimate = -12580.17576655 Ry estimated scf accuracy < 2.77913728 Ry iteration #154 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 9.0 negative rho (up, down): 0.553E-04 0.000E+00 total cpu time spent up to now is 29614.4 secs total energy = -12579.87654379 Ry Harris-Foulkes estimate = -12580.29868436 Ry estimated scf accuracy < 7.94187145 Ry iteration #155 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 11.0 negative rho (up, down): 0.497E-04 0.000E+00 total cpu time spent up to now is 29791.2 secs total energy = -12579.97008799 Ry Harris-Foulkes estimate = -12580.21620024 Ry estimated scf accuracy < 3.27756894 Ry iteration #156 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.469E-04 0.000E+00 total cpu time spent up to now is 29969.9 secs total energy = -12579.97272305 Ry Harris-Foulkes estimate = -12580.21657838 Ry estimated scf accuracy < 3.33866392 Ry iteration #157 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 10.0 negative rho (up, down): 0.544E-04 0.000E+00 total cpu time spent up to now is 30151.2 secs total energy = -12579.89089871 Ry Harris-Foulkes estimate = -12580.27333062 Ry estimated scf accuracy < 7.58481108 Ry iteration #158 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 10.0 negative rho (up, down): 0.589E-04 0.000E+00 total cpu time spent up to now is 30336.2 secs total energy = -12579.79924944 Ry Harris-Foulkes estimate = -12580.35189474 Ry estimated scf accuracy < 10.33009707 Ry iteration #159 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 18.0 negative rho (up, down): 0.617E-04 0.000E+00 total cpu time spent up to now is 30528.2 secs total energy = -12579.70675622 Ry Harris-Foulkes estimate = -12580.50241067 Ry estimated scf accuracy < 9.45033467 Ry iteration #160 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.844E-04 0.000E+00 total cpu time spent up to now is 30719.5 secs total energy = -12579.59712193 Ry Harris-Foulkes estimate = -12580.47814522 Ry estimated scf accuracy < 19.06111079 Ry iteration #161 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 18.0 negative rho (up, down): 0.708E-04 0.000E+00 total cpu time spent up to now is 30907.5 secs total energy = -12579.69516549 Ry Harris-Foulkes estimate = -12580.42252526 Ry estimated scf accuracy < 12.40671513 Ry iteration #162 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 16.0 negative rho (up, down): 0.933E-04 0.000E+00 total cpu time spent up to now is 31099.5 secs total energy = -12579.30666705 Ry Harris-Foulkes estimate = -12580.81799664 Ry estimated scf accuracy < 31.80264125 Ry iteration #163 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 13.0 negative rho (up, down): 0.122E-03 0.000E+00 total cpu time spent up to now is 31288.2 secs total energy = -12579.04267976 Ry Harris-Foulkes estimate = -12581.02505324 Ry estimated scf accuracy < 44.50669779 Ry iteration #164 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.102E-03 0.000E+00 total cpu time spent up to now is 31479.0 secs total energy = -12579.42912358 Ry Harris-Foulkes estimate = -12580.63247935 Ry estimated scf accuracy < 24.10074597 Ry iteration #165 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.116E-03 0.000E+00 total cpu time spent up to now is 31673.5 secs total energy = -12579.08031804 Ry Harris-Foulkes estimate = -12580.85395861 Ry estimated scf accuracy < 26.85819169 Ry iteration #166 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 18.0 negative rho (up, down): 0.170E-03 0.000E+00 total cpu time spent up to now is 31872.8 secs total energy = -12577.85500555 Ry Harris-Foulkes estimate = -12582.16082792 Ry estimated scf accuracy < 82.84599830 Ry iteration #167 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 32076.7 secs total energy = -12576.71372346 Ry Harris-Foulkes estimate = -12583.72248983 Ry estimated scf accuracy < 141.52505590 Ry iteration #168 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.212E-03 0.000E+00 total cpu time spent up to now is 32284.2 secs total energy = -12577.30394323 Ry Harris-Foulkes estimate = -12583.34152262 Ry estimated scf accuracy < 114.99241827 Ry iteration #169 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 17.0 negative rho (up, down): 0.158E-03 0.000E+00 total cpu time spent up to now is 32491.7 secs total energy = -12578.14903336 Ry Harris-Foulkes estimate = -12582.08363739 Ry estimated scf accuracy < 48.00503967 Ry iteration #170 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 15.0 negative rho (up, down): 0.202E-03 0.000E+00 total cpu time spent up to now is 32691.6 secs total energy = -12576.99415106 Ry Harris-Foulkes estimate = -12583.50141379 Ry estimated scf accuracy < 121.90317337 Ry iteration #171 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 16.0 negative rho (up, down): 0.194E-03 0.000E+00 total cpu time spent up to now is 32889.8 secs total energy = -12576.84312478 Ry Harris-Foulkes estimate = -12583.48032413 Ry estimated scf accuracy < 110.06997051 Ry iteration #172 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 16.0 negative rho (up, down): 0.246E-03 0.000E+00 total cpu time spent up to now is 33093.8 secs total energy = -12575.18436958 Ry Harris-Foulkes estimate = -12585.63375236 Ry estimated scf accuracy < 188.40105375 Ry iteration #173 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 16.0 negative rho (up, down): 0.246E-03 0.000E+00 total cpu time spent up to now is 33294.9 secs total energy = -12575.05032909 Ry Harris-Foulkes estimate = -12586.29510147 Ry estimated scf accuracy < 185.81786055 Ry iteration #174 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 15.0 negative rho (up, down): 0.263E-03 0.000E+00 total cpu time spent up to now is 33498.3 secs total energy = -12574.02909480 Ry Harris-Foulkes estimate = -12588.74094050 Ry estimated scf accuracy < 223.90055723 Ry iteration #175 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 2 eigenvalues not converged in regterg c_bands: 2 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 33718.6 secs total energy = -12575.23265172 Ry Harris-Foulkes estimate = -12586.15564208 Ry estimated scf accuracy < 121.26016030 Ry iteration #176 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.288E-03 0.000E+00 total cpu time spent up to now is 33926.0 secs total energy = -12572.80011637 Ry Harris-Foulkes estimate = -12590.33215372 Ry estimated scf accuracy < 264.19584474 Ry iteration #177 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 19.0 negative rho (up, down): 0.287E-03 0.000E+00 total cpu time spent up to now is 34144.6 secs total energy = -12573.52518986 Ry Harris-Foulkes estimate = -12590.53914170 Ry estimated scf accuracy < 243.69392252 Ry iteration #178 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.311E-03 0.000E+00 total cpu time spent up to now is 34366.3 secs total energy = -12572.27201066 Ry Harris-Foulkes estimate = -12591.48438704 Ry estimated scf accuracy < 286.85063136 Ry iteration #179 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 18 eigenvalues not converged in regterg WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 40.0 negative rho (up, down): 0.212E-03 0.000E+00 total cpu time spent up to now is 34646.5 secs total energy = -12568.77441174 Ry Harris-Foulkes estimate = -12591.94665880 Ry estimated scf accuracy < 272.42580497 Ry iteration #180 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.194E-03 0.000E+00 total cpu time spent up to now is 34874.2 secs total energy = -12571.83974136 Ry Harris-Foulkes estimate = -12594.70608894 Ry estimated scf accuracy < 274.51398957 Ry iteration #181 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.176E-03 0.000E+00 total cpu time spent up to now is 35111.8 secs total energy = -12571.93308675 Ry Harris-Foulkes estimate = -12593.33335292 Ry estimated scf accuracy < 270.18255413 Ry iteration #182 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.193E-03 0.000E+00 total cpu time spent up to now is 35349.6 secs total energy = -12570.42308429 Ry Harris-Foulkes estimate = -12596.71845755 Ry estimated scf accuracy < 290.90185303 Ry iteration #183 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 6 eigenvalues not converged in regterg WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 40.0 negative rho (up, down): 0.201E-03 0.000E+00 total cpu time spent up to now is 35617.7 secs total energy = -12568.96778075 Ry Harris-Foulkes estimate = -12598.12543750 Ry estimated scf accuracy < 370.97682417 Ry iteration #184 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 5 eigenvalues not converged in regterg c_bands: 5 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.184E-03 0.000E+00 total cpu time spent up to now is 35859.0 secs total energy = -12571.27795172 Ry Harris-Foulkes estimate = -12596.74522619 Ry estimated scf accuracy < 288.30079295 Ry iteration #185 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 2 eigenvalues not converged in regterg c_bands: 2 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.164E-03 0.000E+00 total cpu time spent up to now is 36107.7 secs total energy = -12571.81187317 Ry Harris-Foulkes estimate = -12593.95643581 Ry estimated scf accuracy < 203.90941171 Ry iteration #186 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 2 eigenvalues not converged in regterg c_bands: 2 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.165E-03 0.000E+00 total cpu time spent up to now is 36335.2 secs total energy = -12571.10450067 Ry Harris-Foulkes estimate = -12595.31420463 Ry estimated scf accuracy < 277.94267437 Ry iteration #187 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.160E-03 0.000E+00 total cpu time spent up to now is 36571.8 secs total energy = -12570.36209090 Ry Harris-Foulkes estimate = -12597.11619323 Ry estimated scf accuracy < 309.30328434 Ry iteration #188 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.268E-03 0.000E+00 total cpu time spent up to now is 36812.8 secs total energy = -12570.05486377 Ry Harris-Foulkes estimate = -12598.49476702 Ry estimated scf accuracy < 348.64169107 Ry iteration #189 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 8 eigenvalues not converged in regterg ethr = 1.05E-09, avg # of iterations = 26.0 negative rho (up, down): 0.218E-03 0.000E+00 total cpu time spent up to now is 37099.6 secs total energy = -12567.63174817 Ry Harris-Foulkes estimate = -12592.73838648 Ry estimated scf accuracy < 284.77034983 Ry iteration #190 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.212E-03 0.000E+00 total cpu time spent up to now is 37334.5 secs total energy = -12570.17886167 Ry Harris-Foulkes estimate = -12598.03469161 Ry estimated scf accuracy < 307.00066869 Ry iteration #191 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.223E-03 0.000E+00 total cpu time spent up to now is 37584.8 secs total energy = -12569.63819172 Ry Harris-Foulkes estimate = -12599.55681031 Ry estimated scf accuracy < 354.12111244 Ry iteration #192 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.235E-03 0.000E+00 total cpu time spent up to now is 37835.7 secs total energy = -12567.69568560 Ry Harris-Foulkes estimate = -12599.48135211 Ry estimated scf accuracy < 349.21790050 Ry iteration #193 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 7 eigenvalues not converged in regterg ethr = 1.05E-09, avg # of iterations = 30.0 negative rho (up, down): 0.240E-03 0.000E+00 total cpu time spent up to now is 38111.9 secs total energy = -12566.79550247 Ry Harris-Foulkes estimate = -12602.76819746 Ry estimated scf accuracy < 431.41697427 Ry iteration #194 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 38365.3 secs total energy = -12569.09316307 Ry Harris-Foulkes estimate = -12600.90933825 Ry estimated scf accuracy < 363.59065458 Ry iteration #195 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.204E-03 0.000E+00 total cpu time spent up to now is 38615.8 secs total energy = -12570.47085192 Ry Harris-Foulkes estimate = -12595.84943355 Ry estimated scf accuracy < 219.84376795 Ry iteration #196 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.209E-03 0.000E+00 total cpu time spent up to now is 38847.3 secs total energy = -12569.19012398 Ry Harris-Foulkes estimate = -12599.58640811 Ry estimated scf accuracy < 304.97730429 Ry iteration #197 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 6 eigenvalues not converged in regterg WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 40.0 negative rho (up, down): 0.226E-03 0.000E+00 total cpu time spent up to now is 39125.5 secs total energy = -12568.86237344 Ry Harris-Foulkes estimate = -12601.55932440 Ry estimated scf accuracy < 366.76921128 Ry iteration #198 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.268E-03 0.000E+00 total cpu time spent up to now is 39371.6 secs total energy = -12570.21452344 Ry Harris-Foulkes estimate = -12597.39599395 Ry estimated scf accuracy < 316.11629989 Ry iteration #199 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 10 eigenvalues not converged in regterg ethr = 1.05E-09, avg # of iterations = 27.0 negative rho (up, down): 0.241E-03 0.000E+00 total cpu time spent up to now is 39650.5 secs total energy = -12565.97591927 Ry Harris-Foulkes estimate = -12594.07387384 Ry estimated scf accuracy < 295.82455111 Ry iteration #200 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.244E-03 0.000E+00 total cpu time spent up to now is 39878.9 secs total energy = -12569.10290412 Ry Harris-Foulkes estimate = -12600.53452288 Ry estimated scf accuracy < 336.94142819 Ry iteration #201 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 5 eigenvalues not converged in regterg c_bands: 5 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.252E-03 0.000E+00 total cpu time spent up to now is 40129.9 secs total energy = -12569.43906316 Ry Harris-Foulkes estimate = -12601.44944976 Ry estimated scf accuracy < 366.29944410 Ry iteration #202 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 5 eigenvalues not converged in regterg c_bands: 5 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.281E-03 0.000E+00 total cpu time spent up to now is 40371.1 secs total energy = -12566.72559934 Ry Harris-Foulkes estimate = -12601.52340071 Ry estimated scf accuracy < 386.40010423 Ry iteration #203 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 5 eigenvalues not converged in regterg c_bands: 5 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.269E-03 0.000E+00 total cpu time spent up to now is 40613.5 secs total energy = -12567.03709520 Ry Harris-Foulkes estimate = -12600.73261170 Ry estimated scf accuracy < 413.38592537 Ry iteration #204 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.268E-03 0.000E+00 total cpu time spent up to now is 40854.2 secs total energy = -12569.17155215 Ry Harris-Foulkes estimate = -12601.64316962 Ry estimated scf accuracy < 368.54012534 Ry iteration #205 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.243E-03 0.000E+00 total cpu time spent up to now is 41102.6 secs total energy = -12569.62152083 Ry Harris-Foulkes estimate = -12596.04507107 Ry estimated scf accuracy < 236.76521931 Ry iteration #206 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.249E-03 0.000E+00 total cpu time spent up to now is 41329.4 secs total energy = -12568.58571136 Ry Harris-Foulkes estimate = -12599.85381802 Ry estimated scf accuracy < 325.33412049 Ry iteration #207 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 6 eigenvalues not converged in regterg ethr = 1.05E-09, avg # of iterations = 34.0 negative rho (up, down): 0.256E-03 0.000E+00 total cpu time spent up to now is 41592.9 secs total energy = -12568.87709279 Ry Harris-Foulkes estimate = -12601.41611815 Ry estimated scf accuracy < 366.41795229 Ry iteration #208 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.273E-03 0.000E+00 total cpu time spent up to now is 41827.5 secs total energy = -12570.56806220 Ry Harris-Foulkes estimate = -12598.87870747 Ry estimated scf accuracy < 295.52255258 Ry iteration #209 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 12 eigenvalues not converged in regterg ethr = 1.05E-09, avg # of iterations = 29.0 negative rho (up, down): 0.240E-03 0.000E+00 total cpu time spent up to now is 42102.7 secs total energy = -12564.72607104 Ry Harris-Foulkes estimate = -12596.18006341 Ry estimated scf accuracy < 317.52148570 Ry iteration #210 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 3 eigenvalues not converged in regterg c_bands: 3 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.239E-03 0.000E+00 total cpu time spent up to now is 42329.8 secs total energy = -12568.63477764 Ry Harris-Foulkes estimate = -12600.94736316 Ry estimated scf accuracy < 351.47277140 Ry iteration #211 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 5 eigenvalues not converged in regterg c_bands: 5 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.243E-03 0.000E+00 total cpu time spent up to now is 42576.1 secs total energy = -12569.43094357 Ry Harris-Foulkes estimate = -12602.07004893 Ry estimated scf accuracy < 371.03892484 Ry iteration #212 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 4 eigenvalues not converged in regterg c_bands: 4 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.273E-03 0.000E+00 total cpu time spent up to now is 42821.3 secs total energy = -12567.28475914 Ry Harris-Foulkes estimate = -12603.67247023 Ry estimated scf accuracy < 395.78068748 Ry iteration #213 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 20.0 negative rho (up, down): 0.246E-03 0.000E+00 total cpu time spent up to now is 43061.6 secs total energy = -12567.47476879 Ry Harris-Foulkes estimate = -12598.06616852 Ry estimated scf accuracy < 376.93541459 Ry iteration #214 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 7 eigenvalues not converged in regterg WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 1.05E-09, avg # of iterations = 40.0