Program PWSCF v.5.1.1 starts on 29Dec2015 at 6:23: 2 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 50 35 10 1864 1073 168 Max 51 36 11 1869 1089 173 Sum 2417 1685 489 89583 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 11.2138 a.u. unit-cell volume = 1410.1363 (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)= 11.213823 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: 89583 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 276, 100) NL pseudopotentials 0.86 Mb ( 138, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1869) G-vector shells 0.00 Mb ( 482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 276, 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 57.1 secs per-process dynamical memory: 56.1 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 71.6 secs total energy = -564.45033300 Ry Harris-Foulkes estimate = -566.39861538 Ry estimated scf accuracy < 4.06719391 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 3.6 total cpu time spent up to now is 84.4 secs total energy = -564.28919253 Ry Harris-Foulkes estimate = -567.16016813 Ry estimated scf accuracy < 15.97726499 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 2.4 total cpu time spent up to now is 95.3 secs total energy = -565.87113714 Ry Harris-Foulkes estimate = -565.91940144 Ry estimated scf accuracy < 0.20832027 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.9 total cpu time spent up to now is 106.4 secs total energy = -565.90215422 Ry Harris-Foulkes estimate = -565.91379749 Ry estimated scf accuracy < 0.02674516 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 4.0 total cpu time spent up to now is 121.0 secs total energy = -565.90899057 Ry Harris-Foulkes estimate = -565.91035808 Ry estimated scf accuracy < 0.00585016 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 1.9 total cpu time spent up to now is 130.0 secs total energy = -565.90891076 Ry Harris-Foulkes estimate = -565.90938942 Ry estimated scf accuracy < 0.00137073 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 4.9 total cpu time spent up to now is 146.9 secs total energy = -565.90914108 Ry Harris-Foulkes estimate = -565.90949620 Ry estimated scf accuracy < 0.00137376 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.1 total cpu time spent up to now is 155.3 secs total energy = -565.90932377 Ry Harris-Foulkes estimate = -565.90931610 Ry estimated scf accuracy < 0.00002034 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 175.1 secs total energy = -565.90933120 Ry Harris-Foulkes estimate = -565.90934989 Ry estimated scf accuracy < 0.00008097 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 187.6 secs total energy = -565.90934253 Ry Harris-Foulkes estimate = -565.90934033 Ry estimated scf accuracy < 0.00000116 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.5 secs total energy = -565.90934479 Ry Harris-Foulkes estimate = -565.90934505 Ry estimated scf accuracy < 0.00000188 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.5 total cpu time spent up to now is 213.6 secs total energy = -565.90934563 Ry Harris-Foulkes estimate = -565.90934548 Ry estimated scf accuracy < 0.00000167 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 225.2 secs total energy = -565.90934628 Ry Harris-Foulkes estimate = -565.90934629 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.7 secs total energy = -565.90934657 Ry Harris-Foulkes estimate = -565.90934655 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 247.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -5.1527 -5.1527 -3.6129 -3.6129 -3.6129 -3.6129 -3.6094 -3.6094 0.2542 0.2542 0.2623 0.2623 0.2623 0.2623 0.8691 0.8691 3.9972 3.9972 3.9972 3.9972 4.0351 4.0351 4.7614 4.7614 4.8748 4.8748 4.8748 4.8748 5.2235 5.2235 5.2235 5.2235 5.3676 5.3676 5.4886 5.4886 5.4886 5.4886 6.3154 6.3154 6.4001 6.4001 6.4001 6.4001 6.4613 6.4613 6.9512 6.9512 6.9512 6.9512 7.7227 7.7227 7.8015 7.8015 7.8015 7.8015 7.9304 7.9304 7.9304 7.9304 7.9459 7.9459 8.0241 8.0241 8.0241 8.0241 8.1843 8.1843 8.2636 8.2636 8.2636 8.2636 8.2979 8.2979 8.5442 8.5442 8.5915 8.5915 8.5915 8.5915 9.4297 9.4297 9.4297 9.4297 9.4712 9.4712 10.9139 10.9139 11.5188 11.5188 11.5188 11.5188 11.6067 11.6067 12.6712 12.6712 12.6712 12.6712 13.2579 13.2579 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 ( 6495 PWs) bands (ev): -4.9773 -4.9773 -3.9582 -3.9567 -3.5742 -3.5729 -3.5035 -3.5028 -0.1667 -0.1599 0.3295 0.3331 0.6313 0.6326 0.7999 0.8035 3.6899 3.6962 3.7328 3.7566 3.9376 3.9680 4.4399 4.4577 4.6424 4.6789 4.8674 4.8702 5.1255 5.1688 5.4544 5.4592 5.6133 5.6190 5.7895 5.8124 5.8989 5.9219 6.1419 6.1442 6.3637 6.4490 6.4614 6.5633 7.0022 7.0513 7.1487 7.1781 7.2561 7.2980 7.4729 7.4895 7.5361 7.5393 7.8363 7.8591 7.8870 7.9115 7.9224 7.9370 7.9816 8.0156 8.0192 8.0320 8.0575 8.0728 8.1103 8.1392 8.1648 8.1808 8.3394 8.3521 8.3666 8.3749 8.4746 8.4984 8.6333 8.6892 8.9389 8.9467 9.4431 9.4504 9.6290 9.6439 9.8397 9.8578 10.8416 10.8844 11.3623 11.3904 11.5434 11.6324 11.8499 11.8939 12.1351 12.1756 12.6243 12.6500 12.8560 12.8770 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 0.9989 0.9958 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 ( 6480 PWs) bands (ev): -4.5103 -4.5103 -4.5100 -4.5100 -3.5093 -3.5093 -3.5080 -3.5080 -0.0379 -0.0379 -0.0316 -0.0316 0.8110 0.8110 0.8125 0.8125 3.4025 3.4025 3.4210 3.4210 4.1923 4.1923 4.2047 4.2047 4.5752 4.5752 4.6196 4.6196 5.3765 5.3765 5.4211 5.4211 5.7803 5.7803 5.7810 5.7810 6.4662 6.4662 6.4749 6.4749 6.5827 6.5827 6.7073 6.7073 7.1594 7.1594 7.2381 7.2381 7.3180 7.3180 7.3298 7.3298 7.6703 7.6703 7.7119 7.7119 7.8849 7.8849 7.8854 7.8854 7.9869 7.9869 8.0303 8.0303 8.0728 8.0728 8.1091 8.1091 8.2904 8.2904 8.3371 8.3371 8.4494 8.4494 8.4731 8.4731 8.7078 8.7078 8.7710 8.7710 9.6974 9.6974 9.6989 9.6989 10.7911 10.7911 10.8370 10.8370 11.2305 11.2305 11.2394 11.2394 12.0660 12.0660 12.1263 12.1263 12.3926 12.3926 12.5709 12.5709 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 ( 6500 PWs) bands (ev): -4.8128 -4.8125 -3.9878 -3.9857 -3.6989 -3.6973 -3.5111 -3.5094 -0.3369 -0.3309 0.1929 0.1952 0.6036 0.6055 0.9058 0.9083 3.4850 3.5349 3.6765 3.7043 4.1128 4.1749 4.3262 4.3401 4.6500 4.6731 4.8049 4.8383 4.9356 4.9816 5.6542 5.6598 5.6884 5.7384 5.7845 5.7998 6.0244 6.0411 6.1978 6.2216 6.5733 6.6459 6.8290 6.8503 6.9735 7.0089 7.2181 7.2467 7.4519 7.4726 7.5314 7.5473 7.5696 7.5944 7.8384 7.8598 7.8969 7.9008 7.9423 7.9585 7.9735 7.9887 8.0321 8.0386 8.0836 8.0999 8.1223 8.1413 8.2029 8.2086 8.3295 8.3616 8.4261 8.4472 8.5048 8.5599 8.5890 8.6457 8.9912 9.0536 9.5838 9.5961 9.6984 9.7799 10.2505 10.2871 10.8140 10.8977 11.1316 11.1718 11.2640 11.2804 11.5750 11.7222 12.0163 12.1190 12.2587 12.3903 12.7629 12.8232 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 0.2500-0.5000 ( 6452 PWs) bands (ev): -4.3884 -4.3884 -4.3871 -4.3871 -3.6179 -3.6179 -3.6157 -3.6157 -0.2323 -0.2323 -0.2274 -0.2274 0.7931 0.7931 0.7952 0.7952 3.7536 3.7536 3.8012 3.8012 3.9661 3.9661 4.0135 4.0135 4.3320 4.3320 4.3901 4.3901 5.5275 5.5275 5.5339 5.5339 6.0562 6.0562 6.0745 6.0745 6.3270 6.3270 6.3547 6.3547 6.7782 6.7782 6.8913 6.8913 7.1074 7.1074 7.1541 7.1541 7.6191 7.6191 7.6488 7.6488 7.7240 7.7240 7.7580 7.7580 7.8232 7.8232 7.8794 7.8794 7.9944 7.9944 8.0549 8.0549 8.1027 8.1027 8.1521 8.1521 8.3453 8.3453 8.3918 8.3918 8.4456 8.4456 8.5052 8.5052 8.7580 8.7580 8.8447 8.8447 9.7905 9.7905 9.8284 9.8284 10.4501 10.4501 10.4699 10.4699 11.0343 11.0343 11.0945 11.0945 11.6724 11.6724 11.7120 11.7120 12.5533 12.5533 12.7245 12.7245 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 0.9995 0.9995 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 ( 6496 PWs) bands (ev): -4.1965 -4.1965 -4.1965 -4.1965 -3.7971 -3.7971 -3.7971 -3.7971 -0.4090 -0.4090 -0.4090 -0.4090 0.8366 0.8366 0.8366 0.8366 3.5816 3.5816 3.5816 3.5816 3.6918 3.6918 3.6918 3.6918 5.1069 5.1069 5.1069 5.1069 5.5508 5.5508 5.5508 5.5508 6.2446 6.2446 6.2446 6.2446 6.3219 6.3219 6.3219 6.3219 6.9452 6.9452 6.9452 6.9452 7.1797 7.1797 7.1797 7.1797 7.5383 7.5383 7.5383 7.5383 7.6345 7.6345 7.6345 7.6345 7.8846 7.8846 7.8846 7.8846 8.0035 8.0035 8.0035 8.0035 8.1644 8.1644 8.1644 8.1644 8.2683 8.2683 8.2683 8.2683 8.6572 8.6572 8.6572 8.6572 8.8157 8.8157 8.8157 8.8157 10.2108 10.2108 10.2108 10.2108 10.3075 10.3075 10.3075 10.3075 10.8175 10.8175 10.8175 10.8175 11.3879 11.3879 11.3879 11.3879 12.6931 12.6931 12.6931 12.6931 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 ( 6493 PWs) bands (ev): -4.6596 -4.6595 -3.9740 -3.9710 -3.7628 -3.7600 -3.5676 -3.5662 -0.4646 -0.4585 0.0165 0.0181 0.5807 0.5825 0.7193 0.7205 3.6236 3.6413 3.6781 3.6871 4.0123 4.0459 4.5248 4.5297 4.5719 4.5719 5.1810 5.2274 5.3680 5.3798 5.5202 5.5634 5.7520 5.7792 5.7904 5.7989 5.8126 5.8243 6.4118 6.4270 6.7348 6.8132 6.8957 6.9102 7.1451 7.1553 7.1860 7.2062 7.4296 7.4698 7.5008 7.5307 7.7036 7.7766 7.7881 7.8418 7.8909 7.9348 7.9426 7.9527 7.9606 7.9712 8.0177 8.0227 8.0377 8.0427 8.0654 8.1430 8.2133 8.2339 8.3146 8.3565 8.4457 8.4544 8.5116 8.5190 8.6987 8.7440 8.7627 8.8279 9.7023 9.7408 9.9204 9.9247 10.5884 10.6197 10.8402 10.8507 10.9320 10.9887 11.3294 11.3561 11.5757 11.6260 11.8123 11.8307 12.0334 12.0455 12.4659 12.4897 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 0.7048 0.6351 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 ( 6456 PWs) bands (ev): -4.2780 -4.2780 -4.2768 -4.2768 -3.6829 -3.6829 -3.6808 -3.6808 -0.3699 -0.3699 -0.3647 -0.3647 0.5606 0.5606 0.5638 0.5638 3.6660 3.6660 3.7015 3.7015 4.2233 4.2233 4.2593 4.2593 4.8409 4.8409 4.8744 4.8744 5.5360 5.5360 5.5572 5.5572 6.0818 6.0818 6.1043 6.1043 6.2993 6.2993 6.3392 6.3392 6.7847 6.7847 6.8863 6.8863 7.3301 7.3301 7.3664 7.3664 7.4933 7.4933 7.5478 7.5478 7.7202 7.7202 7.7450 7.7450 7.8844 7.8844 7.9218 7.9218 7.9964 7.9964 8.0208 8.0208 8.0806 8.0806 8.1278 8.1278 8.2789 8.2789 8.3033 8.3033 8.3979 8.3979 8.4256 8.4256 8.6810 8.6810 8.7638 8.7638 9.8634 9.8634 9.8784 9.8784 10.4694 10.4694 10.5014 10.5014 10.9785 10.9785 11.1221 11.1221 11.6841 11.6841 11.7684 11.7684 12.3692 12.3692 12.4601 12.4601 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 0.9937 0.9937 0.9811 0.9811 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 ( 6472 PWs) bands (ev): -4.1066 -4.1066 -4.1052 -4.1052 -3.8117 -3.8117 -3.8099 -3.8099 -0.4708 -0.4708 -0.4670 -0.4670 0.3271 0.3271 0.3298 0.3298 3.8533 3.8533 3.8604 3.8604 4.1760 4.1760 4.1760 4.1760 5.2408 5.2408 5.2570 5.2570 5.6006 5.6006 5.6192 5.6192 6.1513 6.1513 6.1572 6.1572 6.2897 6.2897 6.3027 6.3027 7.1046 7.1046 7.1176 7.1176 7.3751 7.3751 7.3917 7.3917 7.5569 7.5569 7.5783 7.5783 7.6461 7.6461 7.6686 7.6686 7.8862 7.8862 7.9047 7.9047 7.9699 7.9699 7.9860 7.9860 8.1415 8.1415 8.1469 8.1469 8.1830 8.1830 8.2184 8.2184 8.5582 8.5582 8.5812 8.5812 8.6133 8.6133 8.6445 8.6445 9.7730 9.7730 9.7904 9.7904 9.9967 9.9967 10.0254 10.0254 11.2410 11.2410 11.3353 11.3353 11.3926 11.3926 11.4995 11.4995 12.4804 12.4804 12.5689 12.5689 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 0.0087 0.0087 0.0011 0.0011 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 ( 6488 PWs) bands (ev): -3.9206 -3.9206 -3.9206 -3.9206 -3.9206 -3.9206 -3.9159 -3.9159 -0.3108 -0.3108 -0.3017 -0.3017 -0.3017 -0.3017 -0.3017 -0.3017 4.2956 4.2956 4.2956 4.2956 4.2956 4.2956 4.3109 4.3109 5.7434 5.7434 5.7434 5.7434 5.7434 5.7434 5.7472 5.7472 5.8180 5.8180 5.9077 5.9077 5.9077 5.9077 5.9077 5.9077 7.6071 7.6071 7.6071 7.6071 7.6071 7.6071 7.6775 7.6775 7.7232 7.7232 7.7232 7.7232 7.7232 7.7232 7.7537 7.7537 7.9348 7.9348 7.9859 7.9859 7.9859 7.9859 7.9859 7.9859 8.0707 8.0707 8.0707 8.0707 8.0707 8.0707 8.1229 8.1229 8.4742 8.4742 8.5220 8.5220 8.5220 8.5220 8.5220 8.5220 9.4484 9.4484 9.4484 9.4484 9.4484 9.4484 9.4569 9.4569 11.3383 11.3383 11.3383 11.3383 11.3383 11.3383 11.4777 11.4777 12.2331 12.2331 12.2727 12.2727 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 ( 6452 PWs) bands (ev): -4.3882 -4.3882 -4.3876 -4.3876 -3.6171 -3.6171 -3.6155 -3.6155 -0.2514 -0.2514 -0.2472 -0.2472 0.8464 0.8464 0.8496 0.8496 3.3253 3.3253 3.3552 3.3552 4.2122 4.2122 4.2693 4.2693 4.8079 4.8079 4.8538 4.8538 5.2400 5.2400 5.3088 5.3088 6.0309 6.0309 6.0483 6.0483 6.3753 6.3753 6.4110 6.4110 6.6476 6.6476 6.7234 6.7234 7.1973 7.1973 7.2634 7.2634 7.4259 7.4259 7.4850 7.4850 7.7655 7.7655 7.8138 7.8138 7.9280 7.9280 7.9441 7.9441 7.9665 7.9665 8.0385 8.0385 8.0637 8.0637 8.1422 8.1422 8.2989 8.2989 8.3528 8.3528 8.4519 8.4519 8.4935 8.4935 8.7072 8.7072 8.7749 8.7749 9.8602 9.8602 9.8711 9.8711 10.6180 10.6180 10.6564 10.6564 11.2350 11.2350 11.3004 11.3004 11.6455 11.6455 11.7328 11.7328 12.3733 12.3733 12.4810 12.4810 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 0.9950 0.9950 0.9889 0.9889 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 9.9322 ev ! total energy = -565.90934662 Ry Harris-Foulkes estimate = -565.90934658 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.57331535 Ry hartree contribution = 141.29361393 Ry xc contribution = -236.82752070 Ry ewald contribution = -350.80188459 Ry smearing contrib. (-TS) = -0.00023990 Ry convergence has been achieved in 15 iterations Writing output data file NiSbS.save init_run : 7.80s CPU 24.16s WALL ( 1 calls) electrons : 186.04s CPU 191.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.67s CPU 4.59s WALL ( 1 calls) potinit : 0.47s CPU 2.56s WALL ( 1 calls) Called by electrons: c_bands : 151.06s CPU 152.95s WALL ( 15 calls) sum_band : 21.45s CPU 22.60s WALL ( 15 calls) v_of_rho : 0.27s CPU 1.66s WALL ( 16 calls) v_h : 0.06s CPU 0.10s WALL ( 16 calls) v_xc : 0.21s CPU 1.10s WALL ( 16 calls) newd : 13.19s CPU 13.67s WALL ( 16 calls) mix_rho : 0.54s CPU 1.55s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 341 calls) cegterg : 144.43s CPU 146.10s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.86s CPU 3.91s WALL ( 165 calls) addusdens : 3.87s CPU 3.88s WALL ( 15 calls) Called by *egterg: h_psi : 63.14s CPU 64.48s WALL ( 653 calls) s_psi : 16.35s CPU 16.53s WALL ( 653 calls) g_psi : 0.10s CPU 0.11s WALL ( 477 calls) cdiaghg : 42.58s CPU 42.60s WALL ( 642 calls) cegterg:over : 11.74s CPU 11.70s WALL ( 477 calls) cegterg:upda : 2.94s CPU 3.02s WALL ( 477 calls) cegterg:last : 1.44s CPU 1.48s WALL ( 165 calls) Called by h_psi: h_psi:vloc : 33.75s CPU 34.22s WALL ( 653 calls) h_psi:vnl : 29.30s CPU 30.12s WALL ( 653 calls) add_vuspsi : 12.27s CPU 12.65s WALL ( 653 calls) General routines calbec : 23.12s CPU 23.51s WALL ( 818 calls) fft : 0.75s CPU 2.61s WALL ( 480 calls) ffts : 0.10s CPU 0.15s WALL ( 124 calls) fftw : 37.67s CPU 37.80s WALL ( 215832 calls) interpolate : 0.29s CPU 0.40s WALL ( 124 calls) Parallel routines fft_scatter : 26.38s CPU 26.61s WALL ( 216436 calls) PWSCF : 3m22.11s CPU 4m16.83s WALL This run was terminated on: 6:27:16 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=