Program PWSCF v.5.1.1 starts on 18Dec2015 at 4: 7:19 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 1819 1042 164 Max 50 35 11 1824 1063 167 Sum 2385 1649 481 87391 50541 7881 bravais-lattice index = 14 lattice parameter (alat) = 11.1135 a.u. unit-cell volume = 1372.6191 (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)= 11.113479 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: 87391 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 280, 100) NL pseudopotentials 0.87 Mb ( 140, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1822) G-vector shells 0.00 Mb ( 457) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 280, 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 58.1 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 73.0 secs total energy = -564.43212651 Ry Harris-Foulkes estimate = -566.34896252 Ry estimated scf accuracy < 4.00429682 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 3.3 total cpu time spent up to now is 85.2 secs total energy = -564.42024400 Ry Harris-Foulkes estimate = -567.05233868 Ry estimated scf accuracy < 14.19360547 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 2.2 total cpu time spent up to now is 95.9 secs total energy = -565.83400371 Ry Harris-Foulkes estimate = -565.87369827 Ry estimated scf accuracy < 0.15282125 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 108.0 secs total energy = -565.86943637 Ry Harris-Foulkes estimate = -565.87753289 Ry estimated scf accuracy < 0.02099890 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 5.5 total cpu time spent up to now is 124.3 secs total energy = -565.87346396 Ry Harris-Foulkes estimate = -565.87386042 Ry estimated scf accuracy < 0.00203449 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 5.7 total cpu time spent up to now is 137.6 secs total energy = -565.87343533 Ry Harris-Foulkes estimate = -565.87368983 Ry estimated scf accuracy < 0.00096166 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.5 total cpu time spent up to now is 150.2 secs total energy = -565.87360954 Ry Harris-Foulkes estimate = -565.87382722 Ry estimated scf accuracy < 0.00094086 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.4 total cpu time spent up to now is 159.2 secs total energy = -565.87377697 Ry Harris-Foulkes estimate = -565.87374463 Ry estimated scf accuracy < 0.00002488 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.6 negative rho (up, down): 6.284E-05 0.000E+00 total cpu time spent up to now is 177.2 secs total energy = -565.87381755 Ry Harris-Foulkes estimate = -565.87380033 Ry estimated scf accuracy < 0.00004027 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.0 negative rho (up, down): 4.196E-04 0.000E+00 total cpu time spent up to now is 192.3 secs total energy = -565.87384274 Ry Harris-Foulkes estimate = -565.87384406 Ry estimated scf accuracy < 0.00002520 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.7 negative rho (up, down): 1.102E-03 0.000E+00 total cpu time spent up to now is 204.9 secs total energy = -565.87385856 Ry Harris-Foulkes estimate = -565.87390233 Ry estimated scf accuracy < 0.00000873 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 negative rho (up, down): 1.315E-03 0.000E+00 total cpu time spent up to now is 219.2 secs total energy = -565.87392782 Ry Harris-Foulkes estimate = -565.87392702 Ry estimated scf accuracy < 0.00000132 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 negative rho (up, down): 1.455E-03 0.000E+00 total cpu time spent up to now is 232.3 secs total energy = -565.87393190 Ry Harris-Foulkes estimate = -565.87393056 Ry estimated scf accuracy < 0.00000085 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.4 negative rho (up, down): 1.485E-03 0.000E+00 total cpu time spent up to now is 244.3 secs total energy = -565.87393343 Ry Harris-Foulkes estimate = -565.87393237 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.1 negative rho (up, down): 1.515E-03 0.000E+00 total cpu time spent up to now is 259.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -5.1227 -5.1227 -3.5737 -3.5737 -3.5737 -3.5737 -3.5694 -3.5694 0.5782 0.5782 0.5860 0.5860 0.5860 0.5860 1.3611 1.3611 4.2349 4.2349 4.2349 4.2349 4.2696 4.2696 5.0054 5.0054 5.1140 5.1140 5.1140 5.1140 5.4070 5.4070 5.4070 5.4070 5.8043 5.8043 5.9398 5.9398 5.9398 5.9398 6.3038 6.3038 6.6455 6.6455 6.6600 6.6600 6.6600 6.6600 7.3340 7.3340 7.3340 7.3340 8.0764 8.0764 8.1564 8.1564 8.1564 8.1564 8.2500 8.2500 8.2681 8.2681 8.2681 8.2681 8.4257 8.4257 8.4257 8.4257 8.5421 8.5421 8.5867 8.5867 8.5867 8.5867 8.6420 8.6420 8.8623 8.8623 8.9079 8.9079 8.9079 8.9079 9.9185 9.9185 9.9185 9.9185 9.9581 9.9581 11.6879 11.6879 12.0261 12.0261 12.0261 12.0261 12.0793 12.0793 13.2384 13.2384 13.2384 13.2384 14.1953 14.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6319 PWs) bands (ev): -4.9452 -4.9452 -3.9122 -3.9104 -3.5368 -3.5343 -3.4766 -3.4763 0.2022 0.2095 0.6704 0.6737 1.0792 1.0793 1.1231 1.1261 3.8799 3.9033 3.9572 3.9581 4.0848 4.1134 4.8084 4.8263 4.8637 4.9003 5.0360 5.0414 5.4126 5.4516 5.5822 5.6073 5.9777 5.9825 5.9978 6.0284 6.3143 6.3401 6.4227 6.4522 6.5887 6.6710 6.7213 6.8011 7.3813 7.4234 7.5042 7.5434 7.5835 7.6399 7.8033 7.8186 7.8765 7.8922 8.1994 8.2213 8.2525 8.2695 8.3042 8.3399 8.3758 8.3762 8.4074 8.4141 8.4368 8.4644 8.4822 8.5156 8.5456 8.5717 8.6632 8.6808 8.7083 8.7093 8.8515 8.8748 8.9712 9.0256 9.3172 9.3195 9.9093 9.9182 10.1049 10.1210 10.3035 10.3217 11.3692 11.4138 11.8410 11.8657 12.0136 12.1068 12.3507 12.3962 12.8491 12.8703 13.2260 13.2306 13.6315 13.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9535 0.8430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6382 PWs) bands (ev): -4.4721 -4.4721 -4.4716 -4.4716 -3.4783 -3.4783 -3.4753 -3.4753 0.3578 0.3578 0.3649 0.3649 1.1702 1.1702 1.1709 1.1709 3.6396 3.6396 3.6571 3.6571 4.2283 4.2283 4.2449 4.2449 4.8602 4.8602 4.8973 4.8973 5.5704 5.5704 5.6163 5.6163 6.1272 6.1272 6.1312 6.1312 6.7805 6.7805 6.8141 6.8141 6.8496 6.8496 6.9252 6.9252 7.5426 7.5426 7.6220 7.6220 7.7367 7.7367 7.7548 7.7548 8.0088 8.0088 8.0568 8.0568 8.2743 8.2743 8.2946 8.2946 8.3634 8.3634 8.4019 8.4019 8.4493 8.4493 8.4917 8.4917 8.6888 8.6888 8.7344 8.7344 8.8337 8.8337 8.8555 8.8555 9.1161 9.1161 9.1744 9.1744 10.1602 10.1602 10.1627 10.1627 11.1962 11.1962 11.2479 11.2479 11.6272 11.6272 11.6567 11.6567 12.7158 12.7158 12.8234 12.8234 12.9513 12.9513 13.1805 13.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6298 PWs) bands (ev): -4.7786 -4.7782 -3.9369 -3.9340 -3.6689 -3.6671 -3.4882 -3.4854 0.0397 0.0460 0.5960 0.5987 0.9781 0.9810 1.2351 1.2382 3.6450 3.6852 3.8400 3.8785 4.3390 4.3973 4.5572 4.5753 4.7859 4.8056 5.0056 5.0515 5.2211 5.2330 5.8807 5.8890 6.0559 6.0835 6.0856 6.1220 6.3321 6.3500 6.5250 6.5484 6.8382 6.9125 7.1720 7.2145 7.2634 7.3171 7.5680 7.6161 7.8059 7.8315 7.8910 7.9104 7.9508 7.9690 8.2021 8.2301 8.2812 8.2910 8.3085 8.3474 8.3659 8.3750 8.4213 8.4345 8.4506 8.4742 8.5004 8.5196 8.6047 8.6088 8.6938 8.7219 8.7754 8.7868 8.8779 8.9298 8.9590 9.0119 9.3790 9.4369 10.0306 10.0399 10.1415 10.2281 10.7249 10.7630 11.3441 11.4234 11.6303 11.6777 11.7402 11.7740 12.0391 12.1785 12.5020 12.5874 13.0266 13.1213 13.5413 13.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6304 PWs) bands (ev): -4.3478 -4.3478 -4.3459 -4.3459 -3.5909 -3.5909 -3.5872 -3.5872 0.1592 0.1592 0.1647 0.1647 1.1495 1.1495 1.1529 1.1529 3.8721 3.8721 3.9116 3.9116 4.1185 4.1185 4.1746 4.1746 4.6025 4.6025 4.6608 4.6608 5.7393 5.7393 5.7483 5.7483 6.3763 6.3763 6.3896 6.3896 6.6622 6.6622 6.7031 6.7031 7.0685 7.0685 7.1836 7.1836 7.4935 7.4935 7.5362 7.5362 7.9692 7.9692 8.0013 8.0013 8.1070 8.1070 8.1388 8.1388 8.2392 8.2392 8.2770 8.2770 8.3879 8.3879 8.4426 8.4426 8.4978 8.4978 8.5397 8.5397 8.7360 8.7360 8.7656 8.7656 8.8447 8.8447 8.8702 8.8702 9.1921 9.1921 9.2770 9.2770 10.1981 10.1981 10.2292 10.2292 10.9198 10.9198 10.9581 10.9581 11.4920 11.4920 11.5827 11.5827 12.1323 12.1323 12.1722 12.1722 13.3433 13.3433 13.5098 13.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6256 PWs) bands (ev): -4.1462 -4.1462 -4.1462 -4.1462 -3.7800 -3.7800 -3.7800 -3.7800 -0.0199 -0.0199 -0.0199 -0.0199 1.1971 1.1971 1.1971 1.1971 3.7113 3.7113 3.7113 3.7113 3.8372 3.8372 3.8372 3.8372 5.3395 5.3395 5.3395 5.3395 5.7472 5.7472 5.7472 5.7472 6.5622 6.5622 6.5622 6.5622 6.6839 6.6839 6.6839 6.6839 7.2455 7.2455 7.2455 7.2455 7.5357 7.5357 7.5357 7.5357 7.9605 7.9605 7.9605 7.9605 8.0437 8.0437 8.0437 8.0437 8.2597 8.2597 8.2597 8.2597 8.3891 8.3891 8.3891 8.3891 8.5624 8.5624 8.5624 8.5624 8.6437 8.6437 8.6437 8.6437 9.0954 9.0954 9.0954 9.0954 9.3021 9.3021 9.3021 9.3021 10.5221 10.5221 10.5221 10.5221 10.7204 10.7204 10.7204 10.7204 11.3675 11.3675 11.3675 11.3675 11.8375 11.8375 11.8375 11.8375 13.4270 13.4270 13.4270 13.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 6331 PWs) bands (ev): -4.6236 -4.6234 -3.9221 -3.9183 -3.7296 -3.7266 -3.5524 -3.5505 -0.0938 -0.0878 0.4199 0.4220 0.9523 0.9528 1.0331 1.0345 3.7855 3.7917 3.7953 3.8234 4.2560 4.2931 4.7121 4.7127 4.7265 4.7311 5.3813 5.4232 5.6894 5.6957 5.7697 5.8138 5.9392 5.9676 6.1351 6.1485 6.1591 6.1755 6.7405 6.7601 7.0645 7.1435 7.2411 7.2594 7.4277 7.4698 7.5544 7.5770 7.8020 7.8560 7.8689 7.8864 8.0766 8.1508 8.1647 8.2137 8.2810 8.3089 8.3248 8.3375 8.3569 8.3678 8.4151 8.4177 8.4295 8.4608 8.4649 8.5376 8.6165 8.6276 8.7029 8.7508 8.7882 8.8089 8.8888 8.8982 9.1083 9.1614 9.1748 9.2151 10.1339 10.1756 10.3299 10.3329 11.0389 11.0683 11.3698 11.3999 11.4128 11.4713 11.7822 11.7967 11.9339 12.0162 12.4783 12.5180 12.5690 12.5844 13.2557 13.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7461 0.7017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6316 PWs) bands (ev): -4.2365 -4.2365 -4.2345 -4.2345 -3.6570 -3.6570 -3.6537 -3.6537 0.0044 0.0044 0.0101 0.0101 0.9053 0.9053 0.9089 0.9089 3.7967 3.7967 3.8318 3.8318 4.4477 4.4477 4.4837 4.4837 5.0267 5.0267 5.0653 5.0653 5.7466 5.7466 5.7716 5.7716 6.3536 6.3536 6.3763 6.3763 6.6485 6.6485 6.6872 6.6872 7.1198 7.1198 7.2158 7.2158 7.7238 7.7238 7.7587 7.7587 7.8597 7.8597 7.9158 7.9158 8.1105 8.1105 8.1277 8.1277 8.2818 8.2818 8.3276 8.3276 8.4070 8.4070 8.4292 8.4292 8.4804 8.4804 8.5226 8.5226 8.6652 8.6652 8.6922 8.6922 8.8181 8.8181 8.8452 8.8452 9.1202 9.1202 9.2070 9.2070 10.2699 10.2699 10.2862 10.2862 10.8803 10.8803 10.9087 10.9087 11.4524 11.4524 11.5922 11.5922 12.0751 12.0751 12.1515 12.1515 13.1104 13.1104 13.2117 13.2117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 6296 PWs) bands (ev): -4.0600 -4.0600 -4.0581 -4.0581 -3.7903 -3.7903 -3.7880 -3.7880 -0.1071 -0.1071 -0.1033 -0.1033 0.6569 0.6569 0.6593 0.6593 4.0134 4.0134 4.0217 4.0217 4.3713 4.3713 4.3729 4.3729 5.4519 5.4519 5.4687 5.4687 5.7964 5.7964 5.8138 5.8138 6.3973 6.3973 6.4099 6.4099 6.5901 6.5901 6.6032 6.6032 7.4742 7.4742 7.4861 7.4861 7.7683 7.7683 7.7863 7.7863 7.9676 7.9676 7.9797 7.9797 8.0500 8.0500 8.0727 8.0727 8.2826 8.2826 8.3077 8.3077 8.3624 8.3624 8.3804 8.3804 8.5346 8.5346 8.5483 8.5483 8.6149 8.6149 8.6422 8.6422 9.0019 9.0019 9.0242 9.0242 9.0850 9.0850 9.1149 9.1149 10.2142 10.2142 10.2331 10.2331 10.3732 10.3732 10.3978 10.3978 11.5803 11.5803 11.6718 11.6718 11.8223 11.8223 11.9195 11.9195 13.2439 13.2439 13.3133 13.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.1085 0.1085 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6272 PWs) bands (ev): -3.8858 -3.8858 -3.8858 -3.8858 -3.8858 -3.8858 -3.8796 -3.8796 0.0182 0.0182 0.0272 0.0272 0.0272 0.0272 0.0272 0.0272 4.5025 4.5025 4.5025 4.5025 4.5025 4.5025 4.5240 4.5240 5.9462 5.9462 5.9462 5.9462 5.9462 5.9462 5.9561 5.9561 6.0337 6.0337 6.1376 6.1376 6.1376 6.1376 6.1376 6.1376 7.9897 7.9897 7.9897 7.9897 7.9897 7.9897 8.0520 8.0520 8.1081 8.1081 8.1081 8.1081 8.1081 8.1081 8.1200 8.1200 8.3396 8.3396 8.3930 8.3930 8.3930 8.3930 8.3930 8.3930 8.5669 8.5669 8.5669 8.5669 8.5669 8.5669 8.6346 8.6346 8.9254 8.9254 8.9690 8.9690 8.9690 8.9690 8.9690 8.9690 9.8725 9.8725 9.8725 9.8725 9.8725 9.8725 9.8797 9.8797 11.6140 11.6140 11.6140 11.6140 11.6140 11.6140 11.7549 11.7549 13.0250 13.0255 13.0342 13.0342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 6304 PWs) bands (ev): -4.3476 -4.3476 -4.3464 -4.3464 -3.5902 -3.5902 -3.5871 -3.5871 0.1390 0.1390 0.1434 0.1434 1.2092 1.2092 1.2121 1.2121 3.4858 3.4858 3.5251 3.5251 4.3244 4.3244 4.3829 4.3829 5.0692 5.0692 5.1150 5.1150 5.4238 5.4238 5.4964 5.4964 6.3498 6.3498 6.3671 6.3671 6.7628 6.7628 6.7939 6.7939 6.9344 6.9344 7.0142 7.0142 7.5545 7.5545 7.6214 7.6214 7.8083 7.8083 7.8679 7.8679 8.1562 8.1562 8.1881 8.1881 8.3023 8.3023 8.3283 8.3283 8.3639 8.3639 8.4259 8.4259 8.4652 8.4652 8.5415 8.5415 8.6747 8.6747 8.7219 8.7219 8.8453 8.8453 8.8889 8.8889 9.1613 9.1613 9.2291 9.2291 10.2946 10.2946 10.3143 10.3143 10.9898 10.9898 11.0490 11.0490 11.6705 11.6705 11.7283 11.7283 12.1415 12.1415 12.1967 12.1967 13.1205 13.1205 13.2182 13.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9752 0.9752 0.9027 0.9027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3446 ev ! total energy = -565.87393452 Ry Harris-Foulkes estimate = -565.87393345 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.40446972 Ry hartree contribution = 140.34467377 Ry xc contribution = -237.12211243 Ry ewald contribution = -353.69161831 Ry smearing contrib. (-TS) = -0.00040783 Ry convergence has been achieved in 15 iterations Writing output data file NiSbS.save init_run : 9.68s CPU 27.28s WALL ( 1 calls) electrons : 195.96s CPU 201.56s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.76s WALL ( 1 calls) potinit : 0.32s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 160.10s CPU 162.00s WALL ( 15 calls) sum_band : 21.65s CPU 22.67s WALL ( 15 calls) v_of_rho : 0.25s CPU 1.65s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.23s CPU 1.10s WALL ( 16 calls) newd : 13.56s CPU 14.13s WALL ( 16 calls) mix_rho : 0.60s CPU 1.62s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.33s WALL ( 341 calls) cegterg : 153.33s CPU 155.01s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.92s CPU 3.96s WALL ( 165 calls) addusdens : 4.10s CPU 4.16s WALL ( 15 calls) Called by *egterg: h_psi : 67.08s CPU 67.98s WALL ( 698 calls) s_psi : 17.47s CPU 17.67s WALL ( 698 calls) g_psi : 0.11s CPU 0.12s WALL ( 522 calls) cdiaghg : 46.55s CPU 46.65s WALL ( 687 calls) cegterg:over : 11.87s CPU 11.81s WALL ( 522 calls) cegterg:upda : 3.30s CPU 3.51s WALL ( 522 calls) cegterg:last : 1.59s CPU 1.62s WALL ( 165 calls) Called by h_psi: h_psi:vloc : 35.55s CPU 36.01s WALL ( 698 calls) h_psi:vnl : 31.44s CPU 31.82s WALL ( 698 calls) add_vuspsi : 13.44s CPU 13.76s WALL ( 698 calls) General routines calbec : 23.82s CPU 23.80s WALL ( 863 calls) fft : 0.99s CPU 2.35s WALL ( 480 calls) ffts : 0.12s CPU 0.13s WALL ( 124 calls) fftw : 39.19s CPU 39.82s WALL ( 222480 calls) interpolate : 0.34s CPU 0.49s WALL ( 124 calls) Parallel routines fft_scatter : 27.11s CPU 27.59s WALL ( 223084 calls) PWSCF : 3m33.94s CPU 4m27.50s WALL This run was terminated on: 4:11:44 18Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=