Program PWSCF v.5.1.1 starts on 19Dec2015 at 13:13:36 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) = 11.1683 a.u. unit-cell volume = 1393.0251 (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)= 11.168281 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 59.7 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 73.8 secs total energy = -564.51426373 Ry Harris-Foulkes estimate = -566.28154197 Ry estimated scf accuracy < 3.70473968 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 86.0 secs total energy = -564.61073565 Ry Harris-Foulkes estimate = -566.83604560 Ry estimated scf accuracy < 11.57644675 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 2.1 total cpu time spent up to now is 96.5 secs total energy = -565.78497413 Ry Harris-Foulkes estimate = -565.82819733 Ry estimated scf accuracy < 0.13934883 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.3 total cpu time spent up to now is 109.8 secs total energy = -565.81949817 Ry Harris-Foulkes estimate = -565.82493910 Ry estimated scf accuracy < 0.01785326 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 5.4 total cpu time spent up to now is 125.6 secs total energy = -565.82280452 Ry Harris-Foulkes estimate = -565.82286658 Ry estimated scf accuracy < 0.00108822 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.5 total cpu time spent up to now is 139.9 secs total energy = -565.82301940 Ry Harris-Foulkes estimate = -565.82300837 Ry estimated scf accuracy < 0.00049684 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 151.4 secs total energy = -565.82318413 Ry Harris-Foulkes estimate = -565.82315663 Ry estimated scf accuracy < 0.00018801 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.0 negative rho (up, down): 2.077E-04 0.000E+00 total cpu time spent up to now is 162.2 secs total energy = -565.82330181 Ry Harris-Foulkes estimate = -565.82322822 Ry estimated scf accuracy < 0.00002625 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.4 negative rho (up, down): 1.170E-03 0.000E+00 total cpu time spent up to now is 174.3 secs total energy = -565.82334237 Ry Harris-Foulkes estimate = -565.82334434 Ry estimated scf accuracy < 0.00001362 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 4.680E-03 0.000E+00 total cpu time spent up to now is 190.1 secs total energy = -565.82334564 Ry Harris-Foulkes estimate = -565.82355670 Ry estimated scf accuracy < 0.00006007 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.2 negative rho (up, down): 4.403E-02 0.000E+00 total cpu time spent up to now is 206.6 secs total energy = -565.82072235 Ry Harris-Foulkes estimate = -565.82374807 Ry estimated scf accuracy < 0.00000563 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 5.0 total cpu time spent up to now is 227.1 secs total energy = -565.80993035 Ry Harris-Foulkes estimate = -565.82456742 Ry estimated scf accuracy < 0.00007052 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 5.6 negative rho (up, down): 3.538E-03 0.000E+00 total cpu time spent up to now is 249.2 secs total energy = -565.82211999 Ry Harris-Foulkes estimate = -565.82307813 Ry estimated scf accuracy < 0.00002366 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 4.0 negative rho (up, down): 3.821E-02 0.000E+00 total cpu time spent up to now is 267.6 secs total energy = -565.82099920 Ry Harris-Foulkes estimate = -565.82372815 Ry estimated scf accuracy < 0.00000526 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 5.0 negative rho (up, down): 1.030E-01 0.000E+00 total cpu time spent up to now is 288.0 secs total energy = -565.82201932 Ry Harris-Foulkes estimate = -565.82444517 Ry estimated scf accuracy < 0.00003684 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 6.1 negative rho (up, down): 7.699E-02 0.000E+00 total cpu time spent up to now is 310.9 secs total energy = -565.82507295 Ry Harris-Foulkes estimate = -565.82839059 Ry estimated scf accuracy < 0.00091611 Ry iteration # 17 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.9 negative rho (up, down): 5.393E-02 0.000E+00 total cpu time spent up to now is 330.6 secs total energy = -565.82408358 Ry Harris-Foulkes estimate = -565.82629365 Ry estimated scf accuracy < 0.00031206 Ry iteration # 18 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.6 negative rho (up, down): 6.010E-02 0.000E+00 total cpu time spent up to now is 349.8 secs total energy = -565.82524858 Ry Harris-Foulkes estimate = -565.82502762 Ry estimated scf accuracy < 0.00009720 Ry iteration # 19 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.1 negative rho (up, down): 6.130E-02 0.000E+00 total cpu time spent up to now is 365.3 secs total energy = -565.82536861 Ry Harris-Foulkes estimate = -565.82531448 Ry estimated scf accuracy < 0.00013514 Ry iteration # 20 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 5.178E-02 0.000E+00 total cpu time spent up to now is 376.7 secs total energy = -565.82476997 Ry Harris-Foulkes estimate = -565.82537095 Ry estimated scf accuracy < 0.00014566 Ry iteration # 21 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.9 negative rho (up, down): 5.095E-02 0.000E+00 total cpu time spent up to now is 394.9 secs total energy = -565.82489775 Ry Harris-Foulkes estimate = -565.82492860 Ry estimated scf accuracy < 0.00008704 Ry iteration # 22 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 negative rho (up, down): 2.394E-02 0.000E+00 total cpu time spent up to now is 406.1 secs total energy = -565.82263586 Ry Harris-Foulkes estimate = -565.82489884 Ry estimated scf accuracy < 0.00008308 Ry iteration # 23 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.5 negative rho (up, down): 3.529E-03 0.000E+00 total cpu time spent up to now is 427.0 secs total energy = -565.82199257 Ry Harris-Foulkes estimate = -565.82406927 Ry estimated scf accuracy < 0.00001474 Ry iteration # 24 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.4 total cpu time spent up to now is 446.1 secs total energy = -565.82156623 Ry Harris-Foulkes estimate = -565.82358822 Ry estimated scf accuracy < 0.00000689 Ry iteration # 25 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 464.2 secs total energy = -565.82047078 Ry Harris-Foulkes estimate = -565.82299999 Ry estimated scf accuracy < 0.00002419 Ry iteration # 26 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.1 total cpu time spent up to now is 483.8 secs total energy = -565.82223531 Ry Harris-Foulkes estimate = -565.82184798 Ry estimated scf accuracy < 0.00008604 Ry iteration # 27 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.9 total cpu time spent up to now is 502.7 secs total energy = -565.82254181 Ry Harris-Foulkes estimate = -565.82287197 Ry estimated scf accuracy < 0.00003571 Ry iteration # 28 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 517.4 secs total energy = -565.82278205 Ry Harris-Foulkes estimate = -565.82262463 Ry estimated scf accuracy < 0.00004867 Ry iteration # 29 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 530.5 secs total energy = -565.82236413 Ry Harris-Foulkes estimate = -565.82280964 Ry estimated scf accuracy < 0.00003916 Ry iteration # 30 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 545.6 secs total energy = -565.82269927 Ry Harris-Foulkes estimate = -565.82247766 Ry estimated scf accuracy < 0.00005674 Ry iteration # 31 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 negative rho (up, down): 1.334E-03 0.000E+00 total cpu time spent up to now is 560.5 secs total energy = -565.82185321 Ry Harris-Foulkes estimate = -565.82278183 Ry estimated scf accuracy < 0.00004058 Ry iteration # 32 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.0 negative rho (up, down): 2.183E-02 0.000E+00 total cpu time spent up to now is 578.8 secs total energy = -565.82164461 Ry Harris-Foulkes estimate = -565.82357465 Ry estimated scf accuracy < 0.00000702 Ry iteration # 33 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.7 negative rho (up, down): 4.053E-02 0.000E+00 total cpu time spent up to now is 598.5 secs total energy = -565.82378669 Ry Harris-Foulkes estimate = -565.82401473 Ry estimated scf accuracy < 0.00001090 Ry iteration # 34 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.1 negative rho (up, down): 1.952E-04 0.000E+00 total cpu time spent up to now is 616.9 secs total energy = -565.81361204 Ry Harris-Foulkes estimate = -565.82448849 Ry estimated scf accuracy < 0.00004274 Ry iteration # 35 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 5.2 negative rho (up, down): 2.701E-04 0.000E+00 total cpu time spent up to now is 638.1 secs total energy = -565.82334147 Ry Harris-Foulkes estimate = -565.82328913 Ry estimated scf accuracy < 0.00001641 Ry iteration # 36 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 negative rho (up, down): 4.456E-04 0.000E+00 total cpu time spent up to now is 649.6 secs total energy = -565.82339862 Ry Harris-Foulkes estimate = -565.82334470 Ry estimated scf accuracy < 0.00001524 Ry iteration # 37 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 3.781E-04 0.000E+00 total cpu time spent up to now is 661.4 secs total energy = -565.82339732 Ry Harris-Foulkes estimate = -565.82340821 Ry estimated scf accuracy < 0.00001341 Ry iteration # 38 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 negative rho (up, down): 2.372E-04 0.000E+00 total cpu time spent up to now is 671.8 secs total energy = -565.82334528 Ry Harris-Foulkes estimate = -565.82339808 Ry estimated scf accuracy < 0.00001376 Ry iteration # 39 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 3.001E-05 0.000E+00 total cpu time spent up to now is 683.6 secs total energy = -565.82325296 Ry Harris-Foulkes estimate = -565.82335316 Ry estimated scf accuracy < 0.00001539 Ry iteration # 40 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.7 total cpu time spent up to now is 696.2 secs total energy = -565.82321354 Ry Harris-Foulkes estimate = -565.82327314 Ry estimated scf accuracy < 0.00001827 Ry iteration # 41 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 1.986E-04 0.000E+00 total cpu time spent up to now is 708.7 secs total energy = -565.82330401 Ry Harris-Foulkes estimate = -565.82322118 Ry estimated scf accuracy < 0.00002016 Ry iteration # 42 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 negative rho (up, down): 3.449E-04 0.000E+00 total cpu time spent up to now is 722.7 secs total energy = -565.82338910 Ry Harris-Foulkes estimate = -565.82334591 Ry estimated scf accuracy < 0.00001513 Ry iteration # 43 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 1.015E-02 0.000E+00 total cpu time spent up to now is 734.4 secs total energy = -565.82205831 Ry Harris-Foulkes estimate = -565.82339909 Ry estimated scf accuracy < 0.00001373 Ry iteration # 44 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.2 negative rho (up, down): 1.883E-02 0.000E+00 total cpu time spent up to now is 753.1 secs total energy = -565.82377713 Ry Harris-Foulkes estimate = -565.82384985 Ry estimated scf accuracy < 0.00000571 Ry iteration # 45 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.9 negative rho (up, down): 6.209E-04 0.000E+00 total cpu time spent up to now is 771.6 secs total energy = -565.82028448 Ry Harris-Foulkes estimate = -565.82400858 Ry estimated scf accuracy < 0.00000941 Ry iteration # 46 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.6 negative rho (up, down): 3.836E-04 0.000E+00 total cpu time spent up to now is 791.2 secs total energy = -565.82338021 Ry Harris-Foulkes estimate = -565.82343480 Ry estimated scf accuracy < 0.00001217 Ry iteration # 47 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.1 negative rho (up, down): 8.900E-04 0.000E+00 total cpu time spent up to now is 803.0 secs total energy = -565.82345466 Ry Harris-Foulkes estimate = -565.82339041 Ry estimated scf accuracy < 0.00001374 Ry iteration # 48 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 negative rho (up, down): 1.938E-03 0.000E+00 total cpu time spent up to now is 817.1 secs total energy = -565.82351530 Ry Harris-Foulkes estimate = -565.82350352 Ry estimated scf accuracy < 0.00001009 Ry iteration # 49 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 negative rho (up, down): 9.416E-03 0.000E+00 total cpu time spent up to now is 832.7 secs total energy = -565.82334973 Ry Harris-Foulkes estimate = -565.82364556 Ry estimated scf accuracy < 0.00000668 Ry iteration # 50 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.0 negative rho (up, down): 2.486E-02 0.000E+00 total cpu time spent up to now is 852.1 secs total energy = -565.82344821 Ry Harris-Foulkes estimate = -565.82385684 Ry estimated scf accuracy < 0.00000542 Ry iteration # 51 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.1 negative rho (up, down): 5.450E-04 0.000E+00 total cpu time spent up to now is 870.5 secs total energy = -565.81882437 Ry Harris-Foulkes estimate = -565.82413783 Ry estimated scf accuracy < 0.00001411 Ry iteration # 52 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 5.0 total cpu time spent up to now is 890.7 secs total energy = -565.82061532 Ry Harris-Foulkes estimate = -565.82340142 Ry estimated scf accuracy < 0.00001315 Ry iteration # 53 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.1 total cpu time spent up to now is 908.9 secs total energy = -565.82258229 Ry Harris-Foulkes estimate = -565.82233373 Ry estimated scf accuracy < 0.00006390 Ry iteration # 54 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 922.8 secs total energy = -565.82242198 Ry Harris-Foulkes estimate = -565.82263139 Ry estimated scf accuracy < 0.00004956 Ry iteration # 55 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 negative rho (up, down): 1.699E-03 0.000E+00 total cpu time spent up to now is 936.0 secs total energy = -565.82067853 Ry Harris-Foulkes estimate = -565.82245563 Ry estimated scf accuracy < 0.00005966 Ry iteration # 56 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.5 negative rho (up, down): 7.882E-03 0.000E+00 total cpu time spent up to now is 955.0 secs total energy = -565.82336625 Ry Harris-Foulkes estimate = -565.82361825 Ry estimated scf accuracy < 0.00000666 Ry iteration # 57 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 4.0 negative rho (up, down): 2.603E-02 0.000E+00 total cpu time spent up to now is 974.4 secs total energy = -565.82318569 Ry Harris-Foulkes estimate = -565.82381172 Ry estimated scf accuracy < 0.00000524 Ry iteration # 58 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.1 negative rho (up, down): 2.416E-02 0.000E+00 total cpu time spent up to now is 992.8 secs total energy = -565.82412193 Ry Harris-Foulkes estimate = -565.82413624 Ry estimated scf accuracy < 0.00001629 Ry iteration # 59 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 2.7 negative rho (up, down): 2.895E-02 0.000E+00 total cpu time spent up to now is 1006.0 secs total energy = -565.82419712 Ry Harris-Foulkes estimate = -565.82413160 Ry estimated scf accuracy < 0.00001499 Ry iteration # 60 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 4.065E-02 0.000E+00 total cpu time spent up to now is 1021.1 secs total energy = -565.82430676 Ry Harris-Foulkes estimate = -565.82424790 Ry estimated scf accuracy < 0.00002148 Ry iteration # 61 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 negative rho (up, down): 3.372E-02 0.000E+00 total cpu time spent up to now is 1040.1 secs total energy = -565.82428882 Ry Harris-Foulkes estimate = -565.82456078 Ry estimated scf accuracy < 0.00004542 Ry iteration # 62 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.2 negative rho (up, down): 2.498E-02 0.000E+00 total cpu time spent up to now is 1055.9 secs total energy = -565.82399417 Ry Harris-Foulkes estimate = -565.82437913 Ry estimated scf accuracy < 0.00002955 Ry iteration # 63 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.8 negative rho (up, down): 1.209E-03 0.000E+00 total cpu time spent up to now is 1073.8 secs total energy = -565.82010966 Ry Harris-Foulkes estimate = -565.82416451 Ry estimated scf accuracy < 0.00001589 Ry iteration # 64 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.8 negative rho (up, down): 9.481E-05 0.000E+00 total cpu time spent up to now is 1093.7 secs total energy = -565.82290892 Ry Harris-Foulkes estimate = -565.82346840 Ry estimated scf accuracy < 0.00000940 Ry iteration # 65 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1111.9 secs total energy = -565.82061172 Ry Harris-Foulkes estimate = -565.82320746 Ry estimated scf accuracy < 0.00001862 Ry iteration # 66 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1131.5 secs total energy = -565.82227702 Ry Harris-Foulkes estimate = -565.82208756 Ry estimated scf accuracy < 0.00007494 Ry iteration # 67 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1150.7 secs total energy = -565.82295921 Ry Harris-Foulkes estimate = -565.82307274 Ry estimated scf accuracy < 0.00002782 Ry iteration # 68 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 2.6 total cpu time spent up to now is 1163.2 secs total energy = -565.82032488 Ry Harris-Foulkes estimate = -565.82297771 Ry estimated scf accuracy < 0.00003305 Ry iteration # 69 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1182.6 secs total energy = -565.82030806 Ry Harris-Foulkes estimate = -565.82166221 Ry estimated scf accuracy < 0.00011027 Ry iteration # 70 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1201.1 secs total energy = -565.82094352 Ry Harris-Foulkes estimate = -565.82068479 Ry estimated scf accuracy < 0.00017507 Ry iteration # 71 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1213.4 secs total energy = -565.81996516 Ry Harris-Foulkes estimate = -565.82096064 Ry estimated scf accuracy < 0.00015873 Ry iteration # 72 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.7 negative rho (up, down): 4.876E-03 0.000E+00 total cpu time spent up to now is 1232.0 secs total energy = -565.82147159 Ry Harris-Foulkes estimate = -565.82309536 Ry estimated scf accuracy < 0.00002714 Ry iteration # 73 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.5 negative rho (up, down): 1.737E-02 0.000E+00 total cpu time spent up to now is 1251.2 secs total energy = -565.82336614 Ry Harris-Foulkes estimate = -565.82370035 Ry estimated scf accuracy < 0.00000535 Ry iteration # 74 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.1 negative rho (up, down): 1.288E-02 0.000E+00 total cpu time spent up to now is 1269.8 secs total energy = -565.82383542 Ry Harris-Foulkes estimate = -565.82392821 Ry estimated scf accuracy < 0.00000803 Ry iteration # 75 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 1.852E-02 0.000E+00 total cpu time spent up to now is 1284.9 secs total energy = -565.82391887 Ry Harris-Foulkes estimate = -565.82390320 Ry estimated scf accuracy < 0.00000636 Ry iteration # 76 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 2.262E-02 0.000E+00 total cpu time spent up to now is 1300.2 secs total energy = -565.82405926 Ry Harris-Foulkes estimate = -565.82401306 Ry estimated scf accuracy < 0.00000951 Ry iteration # 77 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 5.792E-02 0.000E+00 total cpu time spent up to now is 1315.8 secs total energy = -565.82295346 Ry Harris-Foulkes estimate = -565.82410394 Ry estimated scf accuracy < 0.00001372 Ry iteration # 78 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 5.0 negative rho (up, down): 4.569E-02 0.000E+00 total cpu time spent up to now is 1336.0 secs total energy = -565.82446262 Ry Harris-Foulkes estimate = -565.82517328 Ry estimated scf accuracy < 0.00012499 Ry iteration # 79 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.1 negative rho (up, down): 6.042E-02 0.000E+00 total cpu time spent up to now is 1355.5 secs total energy = -565.82498281 Ry Harris-Foulkes estimate = -565.82473051 Ry estimated scf accuracy < 0.00006391 Ry iteration # 80 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 negative rho (up, down): 5.092E-02 0.000E+00 total cpu time spent up to now is 1374.0 secs total energy = -565.82475997 Ry Harris-Foulkes estimate = -565.82533777 Ry estimated scf accuracy < 0.00014369 Ry iteration # 81 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 negative rho (up, down): 3.005E-03 0.000E+00 total cpu time spent up to now is 1392.3 secs total energy = -565.81678214 Ry Harris-Foulkes estimate = -565.82492162 Ry estimated scf accuracy < 0.00008310 Ry iteration # 82 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 5.2 negative rho (up, down): 1.971E-03 0.000E+00 total cpu time spent up to now is 1413.3 secs total energy = -565.82353461 Ry Harris-Foulkes estimate = -565.82356553 Ry estimated scf accuracy < 0.00000731 Ry iteration # 83 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 2.613E-04 0.000E+00 total cpu time spent up to now is 1426.9 secs total energy = -565.82281319 Ry Harris-Foulkes estimate = -565.82356181 Ry estimated scf accuracy < 0.00000784 Ry iteration # 84 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 negative rho (up, down): 3.311E-03 0.000E+00 total cpu time spent up to now is 1445.6 secs total energy = -565.82293299 Ry Harris-Foulkes estimate = -565.82326334 Ry estimated scf accuracy < 0.00001643 Ry iteration # 85 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 negative rho (up, down): 2.097E-03 0.000E+00 total cpu time spent up to now is 1465.4 secs total energy = -565.82360707 Ry Harris-Foulkes estimate = -565.82370963 Ry estimated scf accuracy < 0.00000587 Ry iteration # 86 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 1.187E-02 0.000E+00 total cpu time spent up to now is 1479.4 secs total energy = -565.82323667 Ry Harris-Foulkes estimate = -565.82364487 Ry estimated scf accuracy < 0.00000694 Ry iteration # 87 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 negative rho (up, down): 2.915E-01 0.000E+00 total cpu time spent up to now is 1498.9 secs total energy = -565.77168343 Ry Harris-Foulkes estimate = -565.82390746 Ry estimated scf accuracy < 0.00000620 Ry iteration # 88 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 10.6 negative rho (up, down): 4.730E-02 0.000E+00 total cpu time spent up to now is 1532.6 secs total energy = -565.54523872 Ry Harris-Foulkes estimate = -565.90855802 Ry estimated scf accuracy < 0.17346603 Ry iteration # 89 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 9.2 negative rho (up, down): 2.279E-02 0.000E+00 total cpu time spent up to now is 1565.4 secs total energy = -565.82181599 Ry Harris-Foulkes estimate = -565.82301948 Ry estimated scf accuracy < 0.00007213 Ry iteration # 90 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.4 negative rho (up, down): 9.304E-02 0.000E+00 total cpu time spent up to now is 1584.5 secs total energy = -565.81935064 Ry Harris-Foulkes estimate = -565.82295003 Ry estimated scf accuracy < 0.00001767 Ry iteration # 91 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 5.7 negative rho (up, down): 3.951E-02 0.000E+00 total cpu time spent up to now is 1607.9 secs total energy = -565.81900953 Ry Harris-Foulkes estimate = -565.82728460 Ry estimated scf accuracy < 0.00060544 Ry iteration # 92 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 5.4 total cpu time spent up to now is 1629.5 secs total energy = -565.81116014 Ry Harris-Foulkes estimate = -565.82414209 Ry estimated scf accuracy < 0.00004459 Ry iteration # 93 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 5.3 total cpu time spent up to now is 1651.0 secs total energy = -565.82283148 Ry Harris-Foulkes estimate = -565.82231649 Ry estimated scf accuracy < 0.00003152 Ry iteration # 94 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1664.3 secs total energy = -565.82188282 Ry Harris-Foulkes estimate = -565.82286061 Ry estimated scf accuracy < 0.00002364 Ry iteration # 95 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 negative rho (up, down): 2.508E-03 0.000E+00 total cpu time spent up to now is 1683.0 secs total energy = -565.82092299 Ry Harris-Foulkes estimate = -565.82238500 Ry estimated scf accuracy < 0.00005162 Ry iteration # 96 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.5 negative rho (up, down): 1.296E-04 0.000E+00 total cpu time spent up to now is 1702.1 secs total energy = -565.82251557 Ry Harris-Foulkes estimate = -565.82365789 Ry estimated scf accuracy < 0.00000681 Ry iteration # 97 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1721.6 secs total energy = -565.82296755 Ry Harris-Foulkes estimate = -565.82325652 Ry estimated scf accuracy < 0.00001808 Ry iteration # 98 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 negative rho (up, down): 7.731E-04 0.000E+00 total cpu time spent up to now is 1736.6 secs total energy = -565.82305704 Ry Harris-Foulkes estimate = -565.82306607 Ry estimated scf accuracy < 0.00002657 Ry iteration # 99 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.8 negative rho (up, down): 5.148E-03 0.000E+00 total cpu time spent up to now is 1755.2 secs total energy = -565.82307257 Ry Harris-Foulkes estimate = -565.82347960 Ry estimated scf accuracy < 0.00001104 Ry iteration #100 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 4.0 negative rho (up, down): 3.461E-03 0.000E+00 total cpu time spent up to now is 1774.8 secs total energy = -565.82369172 Ry Harris-Foulkes estimate = -565.82377783 Ry estimated scf accuracy < 0.00000543 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file NiSbS.save init_run : 6.46s CPU 26.41s WALL ( 1 calls) electrons : 1695.73s CPU 1715.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 5.35s WALL ( 1 calls) potinit : 0.50s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 1468.29s CPU 1484.16s WALL ( 100 calls) sum_band : 141.52s CPU 142.77s WALL ( 100 calls) v_of_rho : 1.36s CPU 2.68s WALL ( 101 calls) v_h : 0.09s CPU 0.10s WALL ( 101 calls) v_xc : 1.25s CPU 1.94s WALL ( 101 calls) newd : 82.80s CPU 83.29s WALL ( 101 calls) mix_rho : 1.45s CPU 2.48s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.71s CPU 2.14s WALL ( 2211 calls) cegterg : 1424.72s CPU 1440.05s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 25.81s CPU 26.06s WALL ( 1100 calls) addusdens : 25.76s CPU 25.76s WALL ( 100 calls) Called by *egterg: h_psi : 566.90s CPU 574.16s WALL ( 5304 calls) s_psi : 150.02s CPU 150.34s WALL ( 5304 calls) g_psi : 1.23s CPU 1.26s WALL ( 4193 calls) cdiaghg : 454.01s CPU 453.88s WALL ( 5293 calls) cegterg:over : 127.58s CPU 127.70s WALL ( 4193 calls) cegterg:upda : 36.94s CPU 37.56s WALL ( 4193 calls) cegterg:last : 24.97s CPU 25.21s WALL ( 1498 calls) Called by h_psi: h_psi:vloc : 303.63s CPU 307.08s WALL ( 5304 calls) h_psi:vnl : 262.44s CPU 265.74s WALL ( 5304 calls) add_vuspsi : 113.31s CPU 116.08s WALL ( 5304 calls) General routines calbec : 188.51s CPU 189.01s WALL ( 6404 calls) fft : 3.01s CPU 4.15s WALL ( 3123 calls) ffts : 0.35s CPU 0.43s WALL ( 804 calls) fftw : 323.60s CPU 327.87s WALL ( 1880892 calls) interpolate : 0.94s CPU 1.07s WALL ( 804 calls) davcio : 0.00s CPU 1.06s WALL ( 29 calls) Parallel routines fft_scatter : 222.88s CPU 225.29s WALL ( 1884819 calls) PWSCF : 28m28.19s CPU 29m38.56s WALL This run was terminated on: 13:43:12 19Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=