Program PWSCF v.5.1.1 starts on 14Dec2015 at 8:19:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 49 34 10 1837 1055 166 Max 50 35 11 1846 1083 171 Sum 2393 1669 489 88423 51219 8025 bravais-lattice index = 14 lattice parameter (alat) = 11.1645 a.u. unit-cell volume = 1391.6114 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.164501 celldm(2)= 1.000000 celldm(3)= 1.000000 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 88423 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51219 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 274, 100) NL pseudopotentials 0.85 Mb ( 137, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1846) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 274, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.25 Mb ( 408, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 83.99653, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 43.5 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 57.8 secs total energy = -564.51616204 Ry Harris-Foulkes estimate = -566.28042612 Ry estimated scf accuracy < 3.69859461 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 3.1 total cpu time spent up to now is 70.9 secs total energy = -564.61487544 Ry Harris-Foulkes estimate = -566.83161112 Ry estimated scf accuracy < 11.52176220 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 2.1 total cpu time spent up to now is 81.4 secs total energy = -565.78409180 Ry Harris-Foulkes estimate = -565.82726645 Ry estimated scf accuracy < 0.13859271 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 93.3 secs total energy = -565.81870337 Ry Harris-Foulkes estimate = -565.82409374 Ry estimated scf accuracy < 0.01776613 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 5.3 total cpu time spent up to now is 109.3 secs total energy = -565.82197761 Ry Harris-Foulkes estimate = -565.82203937 Ry estimated scf accuracy < 0.00109099 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.3 total cpu time spent up to now is 124.9 secs total energy = -565.82219503 Ry Harris-Foulkes estimate = -565.82218269 Ry estimated scf accuracy < 0.00049540 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 136.6 secs total energy = -565.82236170 Ry Harris-Foulkes estimate = -565.82233255 Ry estimated scf accuracy < 0.00018587 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 negative rho (up, down): 2.156E-04 0.000E+00 total cpu time spent up to now is 147.4 secs total energy = -565.82248078 Ry Harris-Foulkes estimate = -565.82240589 Ry estimated scf accuracy < 0.00002674 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.4 negative rho (up, down): 1.199E-03 0.000E+00 total cpu time spent up to now is 159.5 secs total energy = -565.82252169 Ry Harris-Foulkes estimate = -565.82252437 Ry estimated scf accuracy < 0.00001382 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 negative rho (up, down): 5.123E-03 0.000E+00 total cpu time spent up to now is 175.3 secs total energy = -565.82250783 Ry Harris-Foulkes estimate = -565.82274236 Ry estimated scf accuracy < 0.00006037 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.2 negative rho (up, down): 4.994E-02 0.000E+00 total cpu time spent up to now is 192.0 secs total energy = -565.81936204 Ry Harris-Foulkes estimate = -565.82294718 Ry estimated scf accuracy < 0.00000607 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.1 total cpu time spent up to now is 212.7 secs total energy = -565.80791882 Ry Harris-Foulkes estimate = -565.82398683 Ry estimated scf accuracy < 0.00009951 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.5 negative rho (up, down): 1.254E-03 0.000E+00 total cpu time spent up to now is 234.6 secs total energy = -565.82223413 Ry Harris-Foulkes estimate = -565.82231855 Ry estimated scf accuracy < 0.00002127 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 3.8 negative rho (up, down): 2.836E-02 0.000E+00 total cpu time spent up to now is 253.0 secs total energy = -565.81984335 Ry Harris-Foulkes estimate = -565.82274212 Ry estimated scf accuracy < 0.00000840 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.9 negative rho (up, down): 1.083E-01 0.000E+00 total cpu time spent up to now is 273.1 secs total energy = -565.81842972 Ry Harris-Foulkes estimate = -565.82341234 Ry estimated scf accuracy < 0.00001968 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 6.4 negative rho (up, down): 9.354E-02 0.000E+00 total cpu time spent up to now is 296.9 secs total energy = -565.82641241 Ry Harris-Foulkes estimate = -565.82823957 Ry estimated scf accuracy < 0.00114373 Ry iteration # 17 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 5.682E-02 0.000E+00 total cpu time spent up to now is 316.9 secs total energy = -565.82196477 Ry Harris-Foulkes estimate = -565.82683728 Ry estimated scf accuracy < 0.00064318 Ry iteration # 18 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.0 negative rho (up, down): 6.848E-02 0.000E+00 total cpu time spent up to now is 338.3 secs total energy = -565.82476650 Ry Harris-Foulkes estimate = -565.82437629 Ry estimated scf accuracy < 0.00011928 Ry iteration # 19 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 1.066E-01 0.000E+00 total cpu time spent up to now is 357.1 secs total energy = -565.82587458 Ry Harris-Foulkes estimate = -565.82499102 Ry estimated scf accuracy < 0.00021463 Ry iteration # 20 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.1 negative rho (up, down): 6.695E-02 0.000E+00 total cpu time spent up to now is 377.6 secs total energy = -565.82199889 Ry Harris-Foulkes estimate = -565.82817381 Ry estimated scf accuracy < 0.00105889 Ry iteration # 21 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.1 negative rho (up, down): 2.522E-02 0.000E+00 total cpu time spent up to now is 398.0 secs total energy = -565.81985906 Ry Harris-Foulkes estimate = -565.82484490 Ry estimated scf accuracy < 0.00019968 Ry iteration # 22 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.0 negative rho (up, down): 1.138E-02 0.000E+00 total cpu time spent up to now is 418.4 secs total energy = -565.82237699 Ry Harris-Foulkes estimate = -565.82319981 Ry estimated scf accuracy < 0.00001916 Ry iteration # 23 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.1 negative rho (up, down): 2.311E-03 0.000E+00 total cpu time spent up to now is 437.2 secs total energy = -565.82213335 Ry Harris-Foulkes estimate = -565.82292804 Ry estimated scf accuracy < 0.00000884 Ry iteration # 24 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 3.112E-03 0.000E+00 total cpu time spent up to now is 456.4 secs total energy = -565.82280601 Ry Harris-Foulkes estimate = -565.82269277 Ry estimated scf accuracy < 0.00000820 Ry iteration # 25 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 3.0 negative rho (up, down): 8.482E-02 0.000E+00 total cpu time spent up to now is 469.4 secs total energy = -565.81280701 Ry Harris-Foulkes estimate = -565.82282486 Ry estimated scf accuracy < 0.00000667 Ry iteration # 26 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 6.1 negative rho (up, down): 4.394E-02 0.000E+00 total cpu time spent up to now is 493.1 secs total energy = -565.82086937 Ry Harris-Foulkes estimate = -565.82608806 Ry estimated scf accuracy < 0.00045195 Ry iteration # 27 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.1 negative rho (up, down): 3.745E-02 0.000E+00 total cpu time spent up to now is 513.5 secs total energy = -565.82361941 Ry Harris-Foulkes estimate = -565.82389613 Ry estimated scf accuracy < 0.00005547 Ry iteration # 28 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 3.8 negative rho (up, down): 4.959E-02 0.000E+00 total cpu time spent up to now is 530.3 secs total energy = -565.82385896 Ry Harris-Foulkes estimate = -565.82369081 Ry estimated scf accuracy < 0.00003671 Ry iteration # 29 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 4.711E-02 0.000E+00 total cpu time spent up to now is 549.1 secs total energy = -565.82399767 Ry Harris-Foulkes estimate = -565.82410404 Ry estimated scf accuracy < 0.00007696 Ry iteration # 30 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 2.7 negative rho (up, down): 6.055E-02 0.000E+00 total cpu time spent up to now is 561.7 secs total energy = -565.82429326 Ry Harris-Foulkes estimate = -565.82400813 Ry estimated scf accuracy < 0.00006701 Ry iteration # 31 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 1.064E-02 0.000E+00 total cpu time spent up to now is 580.6 secs total energy = -565.81719978 Ry Harris-Foulkes estimate = -565.82459362 Ry estimated scf accuracy < 0.00014295 Ry iteration # 32 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 5.2 negative rho (up, down): 2.848E-02 0.000E+00 total cpu time spent up to now is 601.4 secs total energy = -565.82256659 Ry Harris-Foulkes estimate = -565.82296637 Ry estimated scf accuracy < 0.00000725 Ry iteration # 33 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.1 negative rho (up, down): 1.689E-02 0.000E+00 total cpu time spent up to now is 620.5 secs total energy = -565.82281928 Ry Harris-Foulkes estimate = -565.82344112 Ry estimated scf accuracy < 0.00002015 Ry iteration # 34 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 1.487E-02 0.000E+00 total cpu time spent up to now is 639.4 secs total energy = -565.82312702 Ry Harris-Foulkes estimate = -565.82316911 Ry estimated scf accuracy < 0.00000918 Ry iteration # 35 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 2.5 negative rho (up, down): 4.166E-03 0.000E+00 total cpu time spent up to now is 651.6 secs total energy = -565.82240851 Ry Harris-Foulkes estimate = -565.82313875 Ry estimated scf accuracy < 0.00000805 Ry iteration # 36 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 670.8 secs total energy = -565.81935543 Ry Harris-Foulkes estimate = -565.82289559 Ry estimated scf accuracy < 0.00000640 Ry iteration # 37 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.2 total cpu time spent up to now is 689.4 secs total energy = -565.82221378 Ry Harris-Foulkes estimate = -565.82198418 Ry estimated scf accuracy < 0.00003501 Ry iteration # 38 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 704.9 secs total energy = -565.81857608 Ry Harris-Foulkes estimate = -565.82236297 Ry estimated scf accuracy < 0.00002015 Ry iteration # 39 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.1 total cpu time spent up to now is 724.3 secs total energy = -565.81973198 Ry Harris-Foulkes estimate = -565.82078967 Ry estimated scf accuracy < 0.00010283 Ry iteration # 40 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 3.8 total cpu time spent up to now is 742.8 secs total energy = -565.82060077 Ry Harris-Foulkes estimate = -565.82000616 Ry estimated scf accuracy < 0.00015163 Ry iteration # 41 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.0 negative rho (up, down): 8.039E-03 0.000E+00 total cpu time spent up to now is 762.0 secs total energy = -565.81637408 Ry Harris-Foulkes estimate = -565.82142748 Ry estimated scf accuracy < 0.00006647 Ry iteration # 42 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 4.9 negative rho (up, down): 4.197E-02 0.000E+00 total cpu time spent up to now is 782.3 secs total energy = -565.82098020 Ry Harris-Foulkes estimate = -565.82296097 Ry estimated scf accuracy < 0.00000462 Ry iteration # 43 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 5.0 negative rho (up, down): 1.257E-04 0.000E+00 total cpu time spent up to now is 802.7 secs total energy = -565.78448138 Ry Harris-Foulkes estimate = -565.82368799 Ry estimated scf accuracy < 0.00004869 Ry iteration # 44 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 6.2 total cpu time spent up to now is 825.8 secs total energy = -565.81876391 Ry Harris-Foulkes estimate = -565.81918876 Ry estimated scf accuracy < 0.00018922 Ry iteration # 45 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.9 total cpu time spent up to now is 845.0 secs total energy = -565.81896302 Ry Harris-Foulkes estimate = -565.82195205 Ry estimated scf accuracy < 0.00003888 Ry iteration # 46 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.4 total cpu time spent up to now is 865.2 secs total energy = -565.81991418 Ry Harris-Foulkes estimate = -565.82040679 Ry estimated scf accuracy < 0.00012547 Ry iteration # 47 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.1 total cpu time spent up to now is 880.2 secs total energy = -565.82059582 Ry Harris-Foulkes estimate = -565.81998687 Ry estimated scf accuracy < 0.00015113 Ry iteration # 48 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.9 total cpu time spent up to now is 898.5 secs total energy = -565.82072795 Ry Harris-Foulkes estimate = -565.82089685 Ry estimated scf accuracy < 0.00009793 Ry iteration # 49 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 2.1 total cpu time spent up to now is 910.3 secs total energy = -565.82022214 Ry Harris-Foulkes estimate = -565.82074007 Ry estimated scf accuracy < 0.00010762 Ry iteration # 50 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 926.3 secs total energy = -565.82074422 Ry Harris-Foulkes estimate = -565.82030114 Ry estimated scf accuracy < 0.00013570 Ry iteration # 51 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.2 negative rho (up, down): 1.027E-01 0.000E+00 total cpu time spent up to now is 942.2 secs total energy = -565.78366564 Ry Harris-Foulkes estimate = -565.82088155 Ry estimated scf accuracy < 0.00010007 Ry iteration # 52 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 6.9 total cpu time spent up to now is 969.1 secs total energy = -565.75389477 Ry Harris-Foulkes estimate = -565.82717249 Ry estimated scf accuracy < 0.00094262 Ry iteration # 53 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 7.0 total cpu time spent up to now is 996.2 secs total energy = -565.82031082 Ry Harris-Foulkes estimate = -565.82060186 Ry estimated scf accuracy < 0.00010788 Ry iteration # 54 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.0 negative rho (up, down): 3.320E-04 0.000E+00 total cpu time spent up to now is 1010.1 secs total energy = -565.81869556 Ry Harris-Foulkes estimate = -565.82035469 Ry estimated scf accuracy < 0.00012614 Ry iteration # 55 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.9 negative rho (up, down): 1.813E-04 0.000E+00 total cpu time spent up to now is 1028.8 secs total energy = -565.81942677 Ry Harris-Foulkes estimate = -565.81916411 Ry estimated scf accuracy < 0.00020020 Ry iteration # 56 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 2.1 negative rho (up, down): 1.350E-04 0.000E+00 total cpu time spent up to now is 1040.5 secs total energy = -565.81954103 Ry Harris-Foulkes estimate = -565.81943861 Ry estimated scf accuracy < 0.00018433 Ry iteration # 57 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 2.0 negative rho (up, down): 1.325E-04 0.000E+00 total cpu time spent up to now is 1051.7 secs total energy = -565.81957080 Ry Harris-Foulkes estimate = -565.81954249 Ry estimated scf accuracy < 0.00017960 Ry iteration # 58 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 1.0 negative rho (up, down): 3.788E-04 0.000E+00 total cpu time spent up to now is 1060.0 secs total energy = -565.81926223 Ry Harris-Foulkes estimate = -565.81957084 Ry estimated scf accuracy < 0.00017755 Ry iteration # 59 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.0 negative rho (up, down): 6.191E-03 0.000E+00 total cpu time spent up to now is 1073.2 secs total energy = -565.81699630 Ry Harris-Foulkes estimate = -565.81928669 Ry estimated scf accuracy < 0.00019419 Ry iteration # 60 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.2 total cpu time spent up to now is 1093.2 secs total energy = -565.81852300 Ry Harris-Foulkes estimate = -565.81764666 Ry estimated scf accuracy < 0.00029480 Ry iteration # 61 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.9 negative rho (up, down): 1.127E-03 0.000E+00 total cpu time spent up to now is 1112.0 secs total energy = -565.81534795 Ry Harris-Foulkes estimate = -565.82005008 Ry estimated scf accuracy < 0.00014955 Ry iteration # 62 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.9 negative rho (up, down): 5.623E-03 0.000E+00 total cpu time spent up to now is 1132.2 secs total energy = -565.82233772 Ry Harris-Foulkes estimate = -565.82260217 Ry estimated scf accuracy < 0.00000786 Ry iteration # 63 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 4.0 negative rho (up, down): 1.120E-02 0.000E+00 total cpu time spent up to now is 1151.5 secs total energy = -565.82289353 Ry Harris-Foulkes estimate = -565.82285800 Ry estimated scf accuracy < 0.00000452 Ry iteration # 64 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.2 negative rho (up, down): 7.786E-03 0.000E+00 total cpu time spent up to now is 1169.0 secs total energy = -565.82295660 Ry Harris-Foulkes estimate = -565.82300793 Ry estimated scf accuracy < 0.00000617 Ry iteration # 65 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 negative rho (up, down): 5.586E-03 0.000E+00 total cpu time spent up to now is 1183.7 secs total energy = -565.82295189 Ry Harris-Foulkes estimate = -565.82300075 Ry estimated scf accuracy < 0.00000652 Ry iteration # 66 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 negative rho (up, down): 7.650E-03 0.000E+00 total cpu time spent up to now is 1197.1 secs total energy = -565.82300075 Ry Harris-Foulkes estimate = -565.82297473 Ry estimated scf accuracy < 0.00000620 Ry iteration # 67 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 negative rho (up, down): 1.547E-02 0.000E+00 total cpu time spent up to now is 1210.3 secs total energy = -565.82295670 Ry Harris-Foulkes estimate = -565.82301920 Ry estimated scf accuracy < 0.00000701 Ry iteration # 68 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.8 negative rho (up, down): 3.267E-03 0.000E+00 total cpu time spent up to now is 1229.8 secs total energy = -565.82216497 Ry Harris-Foulkes estimate = -565.82316115 Ry estimated scf accuracy < 0.00001026 Ry iteration # 69 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.0 negative rho (up, down): 3.829E-04 0.000E+00 total cpu time spent up to now is 1248.2 secs total energy = -565.82189055 Ry Harris-Foulkes estimate = -565.82289920 Ry estimated scf accuracy < 0.00000720 Ry iteration # 70 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.0 negative rho (up, down): 3.676E-04 0.000E+00 total cpu time spent up to now is 1267.5 secs total energy = -565.82256165 Ry Harris-Foulkes estimate = -565.82255133 Ry estimated scf accuracy < 0.00001489 Ry iteration # 71 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 1.0 negative rho (up, down): 9.202E-04 0.000E+00 total cpu time spent up to now is 1275.8 secs total energy = -565.82262969 Ry Harris-Foulkes estimate = -565.82256167 Ry estimated scf accuracy < 0.00001433 Ry iteration # 72 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 negative rho (up, down): 1.080E-02 0.000E+00 total cpu time spent up to now is 1290.3 secs total energy = -565.82178208 Ry Harris-Foulkes estimate = -565.82268775 Ry estimated scf accuracy < 0.00001027 Ry iteration # 73 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.1 negative rho (up, down): 3.734E-02 0.000E+00 total cpu time spent up to now is 1308.8 secs total energy = -565.82193296 Ry Harris-Foulkes estimate = -565.82307101 Ry estimated scf accuracy < 0.00000605 Ry iteration # 74 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.8 negative rho (up, down): 1.833E-04 0.000E+00 total cpu time spent up to now is 1328.5 secs total energy = -565.81360231 Ry Harris-Foulkes estimate = -565.82364175 Ry estimated scf accuracy < 0.00003684 Ry iteration # 75 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 5.2 total cpu time spent up to now is 1349.8 secs total energy = -565.81570312 Ry Harris-Foulkes estimate = -565.82244963 Ry estimated scf accuracy < 0.00001702 Ry iteration # 76 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.9 negative rho (up, down): 2.855E-03 0.000E+00 total cpu time spent up to now is 1369.4 secs total energy = -565.81441929 Ry Harris-Foulkes estimate = -565.82004573 Ry estimated scf accuracy < 0.00014675 Ry iteration # 77 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 5.1 total cpu time spent up to now is 1390.1 secs total energy = -565.81100413 Ry Harris-Foulkes estimate = -565.82287863 Ry estimated scf accuracy < 0.00000725 Ry iteration # 78 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.9 negative rho (up, down): 3.615E-03 0.000E+00 total cpu time spent up to now is 1410.4 secs total energy = -565.81366384 Ry Harris-Foulkes estimate = -565.82010827 Ry estimated scf accuracy < 0.00014972 Ry iteration # 79 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 5.0 negative rho (up, down): 1.448E-02 0.000E+00 total cpu time spent up to now is 1430.9 secs total energy = -565.82258102 Ry Harris-Foulkes estimate = -565.82289589 Ry estimated scf accuracy < 0.00000553 Ry iteration # 80 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.0 negative rho (up, down): 3.813E-02 0.000E+00 total cpu time spent up to now is 1449.0 secs total energy = -565.82236502 Ry Harris-Foulkes estimate = -565.82311086 Ry estimated scf accuracy < 0.00000760 Ry iteration # 81 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.5 negative rho (up, down): 3.010E-02 0.000E+00 total cpu time spent up to now is 1468.2 secs total energy = -565.82334587 Ry Harris-Foulkes estimate = -565.82364352 Ry estimated scf accuracy < 0.00004086 Ry iteration # 82 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.9 negative rho (up, down): 4.712E-02 0.000E+00 total cpu time spent up to now is 1486.3 secs total energy = -565.82347881 Ry Harris-Foulkes estimate = -565.82348081 Ry estimated scf accuracy < 0.00002429 Ry iteration # 83 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.1 negative rho (up, down): 3.566E-02 0.000E+00 total cpu time spent up to now is 1504.5 secs total energy = -565.82340891 Ry Harris-Foulkes estimate = -565.82398550 Ry estimated scf accuracy < 0.00007257 Ry iteration # 84 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.0 negative rho (up, down): 6.977E-02 0.000E+00 total cpu time spent up to now is 1524.3 secs total energy = -565.82319781 Ry Harris-Foulkes estimate = -565.82364448 Ry estimated scf accuracy < 0.00003686 Ry iteration # 85 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 5.0 negative rho (up, down): 6.343E-02 0.000E+00 total cpu time spent up to now is 1544.4 secs total energy = -565.82465358 Ry Harris-Foulkes estimate = -565.82506903 Ry estimated scf accuracy < 0.00023761 Ry iteration # 86 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.3 negative rho (up, down): 4.126E-02 0.000E+00 total cpu time spent up to now is 1560.5 secs total energy = -565.82291806 Ry Harris-Foulkes estimate = -565.82472582 Ry estimated scf accuracy < 0.00017387 Ry iteration # 87 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.4 negative rho (up, down): 1.872E-03 0.000E+00 total cpu time spent up to now is 1579.3 secs total energy = -565.81704063 Ry Harris-Foulkes estimate = -565.82378727 Ry estimated scf accuracy < 0.00005310 Ry iteration # 88 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 5.2 negative rho (up, down): 7.643E-04 0.000E+00 total cpu time spent up to now is 1600.1 secs total energy = -565.82235087 Ry Harris-Foulkes estimate = -565.82264712 Ry estimated scf accuracy < 0.00000939 Ry iteration # 89 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1617.9 secs total energy = -565.82211417 Ry Harris-Foulkes estimate = -565.82252233 Ry estimated scf accuracy < 0.00001342 Ry iteration # 90 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1634.2 secs total energy = -565.82230434 Ry Harris-Foulkes estimate = -565.82230916 Ry estimated scf accuracy < 0.00002154 Ry iteration # 91 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1646.2 secs total energy = -565.82220661 Ry Harris-Foulkes estimate = -565.82230945 Ry estimated scf accuracy < 0.00002244 Ry iteration # 92 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1659.3 secs total energy = -565.82214544 Ry Harris-Foulkes estimate = -565.82222861 Ry estimated scf accuracy < 0.00002670 Ry iteration # 93 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1671.0 secs total energy = -565.81953352 Ry Harris-Foulkes estimate = -565.82215832 Ry estimated scf accuracy < 0.00002993 Ry iteration # 94 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1690.5 secs total energy = -565.82054784 Ry Harris-Foulkes estimate = -565.82085945 Ry estimated scf accuracy < 0.00009904 Ry iteration # 95 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1704.4 secs total energy = -565.82052697 Ry Harris-Foulkes estimate = -565.82059014 Ry estimated scf accuracy < 0.00011528 Ry iteration # 96 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.3 negative rho (up, down): 6.496E-03 0.000E+00 total cpu time spent up to now is 1723.8 secs total energy = -565.81967659 Ry Harris-Foulkes estimate = -565.82212335 Ry estimated scf accuracy < 0.00003121 Ry iteration # 97 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.8 negative rho (up, down): 1.459E-02 0.000E+00 total cpu time spent up to now is 1750.6 secs total energy = -565.82287568 Ry Harris-Foulkes estimate = -565.82294061 Ry estimated scf accuracy < 0.00000588 Ry iteration # 98 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.0 negative rho (up, down): 3.146E-02 0.000E+00 total cpu time spent up to now is 1769.4 secs total energy = -565.82276015 Ry Harris-Foulkes estimate = -565.82310213 Ry estimated scf accuracy < 0.00000783 Ry iteration # 99 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.1 negative rho (up, down): 6.108E-02 0.000E+00 total cpu time spent up to now is 1787.6 secs total energy = -565.82307700 Ry Harris-Foulkes estimate = -565.82346628 Ry estimated scf accuracy < 0.00002575 Ry iteration #100 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.8 negative rho (up, down): 5.222E-02 0.000E+00 total cpu time spent up to now is 1807.8 secs total energy = -565.82404229 Ry Harris-Foulkes estimate = -565.82453158 Ry estimated scf accuracy < 0.00015381 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file NiSbS.save init_run : 9.87s CPU 19.11s WALL ( 1 calls) electrons : 1741.92s CPU 1764.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.63s CPU 4.89s WALL ( 1 calls) potinit : 0.62s CPU 2.05s WALL ( 1 calls) Called by electrons: c_bands : 1514.63s CPU 1532.34s WALL ( 100 calls) sum_band : 141.35s CPU 143.24s WALL ( 100 calls) v_of_rho : 1.21s CPU 2.05s WALL ( 101 calls) v_h : 0.10s CPU 0.11s WALL ( 101 calls) v_xc : 1.10s CPU 1.65s WALL ( 101 calls) newd : 83.47s CPU 84.02s WALL ( 101 calls) mix_rho : 1.34s CPU 2.56s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.54s CPU 2.03s WALL ( 2211 calls) cegterg : 1471.01s CPU 1488.42s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 25.97s CPU 26.19s WALL ( 1100 calls) addusdens : 25.75s CPU 25.81s WALL ( 100 calls) Called by *egterg: h_psi : 583.89s CPU 591.89s WALL ( 5443 calls) s_psi : 153.12s CPU 153.82s WALL ( 5443 calls) g_psi : 1.25s CPU 1.32s WALL ( 4332 calls) cdiaghg : 473.12s CPU 474.46s WALL ( 5432 calls) cegterg:over : 129.71s CPU 129.75s WALL ( 4332 calls) cegterg:upda : 37.41s CPU 38.06s WALL ( 4332 calls) cegterg:last : 26.46s CPU 26.74s WALL ( 1547 calls) Called by h_psi: h_psi:vloc : 317.49s CPU 321.34s WALL ( 5443 calls) h_psi:vnl : 265.51s CPU 269.15s WALL ( 5443 calls) add_vuspsi : 115.48s CPU 118.15s WALL ( 5443 calls) General routines calbec : 188.61s CPU 189.69s WALL ( 6543 calls) fft : 2.79s CPU 3.75s WALL ( 3123 calls) ffts : 0.75s CPU 0.77s WALL ( 804 calls) fftw : 334.53s CPU 342.13s WALL ( 1915900 calls) interpolate : 1.24s CPU 1.39s WALL ( 804 calls) davcio : 0.00s CPU 1.17s WALL ( 29 calls) Parallel routines fft_scatter : 232.82s CPU 238.19s WALL ( 1919827 calls) PWSCF : 29m19.87s CPU 30m10.87s WALL This run was terminated on: 8:49:29 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=