Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:51 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 37 10 2108 1275 187 Max 53 38 11 2113 1302 192 Sum 3757 2713 745 151861 92769 13635 bravais-lattice index = 14 lattice parameter (alat) = 14.0038 a.u. unit-cell volume = 1941.8709 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.003775 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Br 7.00 79.90400 Br( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 151861 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 324, 88) NL pseudopotentials 0.46 Mb ( 162, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2109) G-vector shells 0.01 Mb ( 753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 324, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.50 Mb ( 186, 2, 88) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96110, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.9 secs total energy = -460.11266629 Ry Harris-Foulkes estimate = -460.25631905 Ry estimated scf accuracy < 0.21629087 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.7 total cpu time spent up to now is 20.5 secs total energy = -460.14246769 Ry Harris-Foulkes estimate = -460.22857571 Ry estimated scf accuracy < 0.15564360 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.0 secs total energy = -460.18349032 Ry Harris-Foulkes estimate = -460.19259164 Ry estimated scf accuracy < 0.02042416 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 3.5 total cpu time spent up to now is 30.0 secs total energy = -460.18786645 Ry Harris-Foulkes estimate = -460.18791077 Ry estimated scf accuracy < 0.00047241 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 5.4 total cpu time spent up to now is 35.9 secs total energy = -460.18796049 Ry Harris-Foulkes estimate = -460.18795381 Ry estimated scf accuracy < 0.00000475 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 41.3 secs total energy = -460.18796301 Ry Harris-Foulkes estimate = -460.18796257 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 2.1 total cpu time spent up to now is 46.2 secs total energy = -460.18796319 Ry Harris-Foulkes estimate = -460.18796314 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 2.3 total cpu time spent up to now is 51.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -25.8751 -25.8751 -25.8742 -25.8742 -18.6779 -18.6779 -18.6779 -18.6779 -17.6724 -17.6724 -17.6724 -17.6724 -17.5937 -17.5937 -11.4172 -11.4172 -10.6070 -10.6070 -10.5936 -10.5936 -10.5936 -10.5936 -10.1513 -10.1513 -10.1513 -10.1513 -9.5386 -9.5386 -9.5277 -9.5277 -9.2735 -9.2735 -9.2735 -9.2735 -9.2616 -9.2616 -9.2616 -9.2616 -4.0561 -4.0561 -0.7405 -0.7405 -0.7405 -0.7405 -0.7038 -0.7038 0.3922 0.3922 0.3922 0.3922 0.6041 0.6041 1.9175 1.9175 1.9201 1.9201 1.9201 1.9201 2.1561 2.1561 2.1864 2.1864 2.1864 2.1864 2.4590 2.4590 2.4590 2.4590 2.6529 2.6529 2.9798 2.9798 2.9798 2.9798 4.3092 4.3092 7.2443 7.2443 8.0983 8.0984 8.2450 8.2450 8.3942 8.3942 8.3942 8.3943 8.9966 8.9966 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 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 0.3062 ( 11579 PWs) bands (ev): -25.8750 -25.8750 -25.8744 -25.8744 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6724 -17.6724 -17.5937 -17.5937 -11.3678 -11.3678 -10.6881 -10.6881 -10.5745 -10.5745 -10.5654 -10.5654 -10.1954 -10.1954 -10.1942 -10.1942 -9.5275 -9.5275 -9.5203 -9.5203 -9.2669 -9.2669 -9.2591 -9.2591 -9.2569 -9.2569 -9.2538 -9.2538 -3.9152 -3.9152 -0.8757 -0.8757 -0.5385 -0.5385 -0.5111 -0.5111 0.4695 0.4695 0.5158 0.5158 0.7264 0.7264 1.5689 1.5689 1.6856 1.6856 1.8151 1.8151 1.8658 1.8658 1.8786 1.8786 2.1300 2.1300 2.2637 2.2637 2.4718 2.4718 2.5015 2.5015 2.7912 2.7912 2.8129 2.8129 4.8678 4.8678 7.8204 7.8204 8.0931 8.0931 8.6619 8.6619 8.8542 8.8542 9.0253 9.0253 9.3648 9.3695 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 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 0.0000-0.6124 ( 11618 PWs) bands (ev): -25.8747 -25.8747 -25.8747 -25.8747 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.3040 -11.3040 -10.7899 -10.7899 -10.5396 -10.5396 -10.5296 -10.5296 -10.2460 -10.2460 -10.2442 -10.2442 -9.5162 -9.5162 -9.5147 -9.5147 -9.2566 -9.2566 -9.2565 -9.2565 -9.2478 -9.2478 -9.2442 -9.2442 -3.7605 -3.7605 -1.0320 -1.0320 -0.2639 -0.2639 -0.2335 -0.2335 0.6387 0.6387 0.6918 0.6918 0.9617 0.9617 1.0830 1.0830 1.3196 1.3196 1.3971 1.3971 1.5234 1.5234 1.5693 1.5693 2.1948 2.1948 2.3480 2.3480 2.3863 2.3863 2.4812 2.4812 2.5512 2.5512 2.6968 2.6968 5.3916 5.3916 7.8241 7.8241 8.7706 8.7706 8.9288 8.9288 9.5486 9.5486 9.7484 9.7484 9.9522 9.9554 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 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 0.2887-0.1021 ( 11579 PWs) bands (ev): -25.8750 -25.8750 -25.8744 -25.8744 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6724 -17.6724 -17.5937 -17.5937 -11.3678 -11.3678 -10.6881 -10.6881 -10.5745 -10.5745 -10.5654 -10.5654 -10.1954 -10.1954 -10.1942 -10.1942 -9.5275 -9.5275 -9.5203 -9.5203 -9.2669 -9.2669 -9.2591 -9.2591 -9.2569 -9.2569 -9.2538 -9.2538 -3.9152 -3.9152 -0.8757 -0.8757 -0.5385 -0.5385 -0.5111 -0.5111 0.4695 0.4695 0.5158 0.5158 0.7264 0.7264 1.5689 1.5689 1.6856 1.6856 1.8151 1.8151 1.8658 1.8658 1.8786 1.8786 2.1300 2.1300 2.2637 2.2637 2.4718 2.4718 2.5015 2.5015 2.7912 2.7912 2.8129 2.8129 4.8678 4.8678 7.8204 7.8204 8.0931 8.0931 8.6619 8.6619 8.8542 8.8542 9.0253 9.0253 9.3651 9.3677 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 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 0.2887 0.2041 ( 11602 PWs) bands (ev): -25.8750 -25.8750 -25.8744 -25.8744 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6724 -17.6724 -17.5937 -17.5937 -11.3529 -11.3529 -10.6217 -10.6217 -10.6114 -10.6114 -10.6069 -10.6069 -10.2674 -10.2674 -10.1477 -10.1477 -9.5235 -9.5235 -9.5191 -9.5191 -9.2623 -9.2623 -9.2600 -9.2600 -9.2568 -9.2568 -9.2470 -9.2470 -3.8670 -3.8670 -0.6590 -0.6590 -0.6177 -0.6177 -0.5756 -0.5756 0.3593 0.3593 0.6383 0.6383 0.8243 0.8243 1.4535 1.4535 1.6423 1.6423 1.7920 1.7920 1.8064 1.8064 1.9984 1.9984 2.1269 2.1269 2.1616 2.1616 2.3258 2.3258 2.3500 2.3500 2.5690 2.5690 2.8930 2.8930 5.0544 5.0544 8.0020 8.0020 8.5383 8.5384 8.8369 8.8369 8.8446 8.8446 8.9445 8.9445 9.3785 9.3786 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 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 0.2887-0.7144 ( 11590 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.2903 -11.2903 -10.7256 -10.7256 -10.5908 -10.5908 -10.5770 -10.5770 -10.3019 -10.3019 -10.1880 -10.1880 -9.5149 -9.5149 -9.5118 -9.5118 -9.2567 -9.2567 -9.2546 -9.2546 -9.2449 -9.2449 -9.2392 -9.2392 -3.7096 -3.7096 -0.7994 -0.7994 -0.4052 -0.4052 -0.3107 -0.3107 0.4505 0.4505 0.7821 0.7821 1.0042 1.0042 1.2123 1.2123 1.2634 1.2634 1.4192 1.4192 1.7384 1.7384 1.7773 1.7773 1.9983 1.9983 2.1023 2.1023 2.1795 2.1795 2.2974 2.2974 2.3864 2.3864 2.7207 2.7207 5.5716 5.5716 8.4363 8.4363 8.9100 8.9100 9.3697 9.3697 9.4288 9.4288 9.6172 9.6172 9.8748 9.8748 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 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 0.2887-0.4082 ( 11596 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.3098 -11.3098 -10.7231 -10.7231 -10.6200 -10.6200 -10.5347 -10.5347 -10.2444 -10.2444 -10.2199 -10.2199 -9.5182 -9.5182 -9.5135 -9.5135 -9.2594 -9.2594 -9.2546 -9.2546 -9.2477 -9.2477 -9.2440 -9.2440 -3.7627 -3.7627 -0.8298 -0.8298 -0.5434 -0.5434 -0.2468 -0.2468 0.5435 0.5435 0.6714 0.6714 0.8703 0.8703 1.1936 1.1936 1.3340 1.3340 1.6640 1.6640 1.7591 1.7591 1.8512 1.8512 1.9787 1.9787 2.1345 2.1345 2.2439 2.2439 2.4096 2.4096 2.5960 2.5960 2.6107 2.6107 5.3930 5.3930 8.3354 8.3354 8.5986 8.5986 9.0542 9.0542 9.2472 9.2472 9.6668 9.6668 9.8326 9.8326 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 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 = 0.0000-0.5774 0.2041 ( 11618 PWs) bands (ev): -25.8747 -25.8747 -25.8747 -25.8747 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.3040 -11.3040 -10.7899 -10.7899 -10.5396 -10.5396 -10.5296 -10.5296 -10.2460 -10.2460 -10.2442 -10.2442 -9.5162 -9.5162 -9.5147 -9.5147 -9.2566 -9.2566 -9.2565 -9.2565 -9.2478 -9.2478 -9.2442 -9.2442 -3.7605 -3.7605 -1.0320 -1.0320 -0.2639 -0.2639 -0.2335 -0.2335 0.6387 0.6387 0.6918 0.6918 0.9617 0.9617 1.0830 1.0830 1.3196 1.3196 1.3971 1.3971 1.5234 1.5234 1.5693 1.5693 2.1948 2.1948 2.3480 2.3480 2.3863 2.3863 2.4812 2.4812 2.5512 2.5512 2.6968 2.6968 5.3916 5.3916 7.8241 7.8241 8.7706 8.7706 8.9288 8.9288 9.5486 9.5486 9.7484 9.7484 9.9536 9.9571 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 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 = 0.0000-0.5774 0.5103 ( 11590 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.2903 -11.2903 -10.7256 -10.7256 -10.5908 -10.5908 -10.5770 -10.5770 -10.3019 -10.3019 -10.1880 -10.1880 -9.5149 -9.5149 -9.5118 -9.5118 -9.2567 -9.2567 -9.2546 -9.2546 -9.2449 -9.2449 -9.2392 -9.2392 -3.7096 -3.7096 -0.7994 -0.7994 -0.4052 -0.4052 -0.3107 -0.3107 0.4505 0.4505 0.7821 0.7821 1.0042 1.0042 1.2123 1.2123 1.2634 1.2634 1.4192 1.4192 1.7384 1.7384 1.7773 1.7773 1.9983 1.9983 2.1023 2.1023 2.1795 2.1795 2.2974 2.2974 2.3864 2.3864 2.7207 2.7207 5.5716 5.5716 8.4363 8.4363 8.9100 8.9100 9.3697 9.3697 9.4288 9.4289 9.6172 9.6172 9.8748 9.8748 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 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 = 0.0000-0.5774-0.4082 ( 11574 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6780 -18.6780 -18.6779 -18.6779 -17.6726 -17.6726 -17.6724 -17.6724 -17.5937 -17.5937 -11.2753 -11.2753 -10.6362 -10.6362 -10.6286 -10.6286 -10.6161 -10.6161 -10.3952 -10.3952 -10.1440 -10.1440 -9.5130 -9.5130 -9.5089 -9.5089 -9.2589 -9.2589 -9.2508 -9.2508 -9.2405 -9.2405 -9.2348 -9.2348 -3.6565 -3.6565 -0.5674 -0.5674 -0.5041 -0.5041 -0.3088 -0.3088 0.2936 0.2936 0.8212 0.8212 1.1150 1.1150 1.3109 1.3109 1.3734 1.3734 1.4101 1.4101 1.6147 1.6147 1.7519 1.7519 1.7549 1.7549 1.9184 1.9184 2.0406 2.0406 2.2296 2.2296 2.2904 2.2904 2.8606 2.8606 5.7432 5.7432 8.8795 8.8795 9.1928 9.1928 9.2564 9.2564 9.2767 9.2767 10.0329 10.0329 10.0455 10.0455 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 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 = 0.2500-0.7217 0.1021 ( 11590 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.2903 -11.2903 -10.7256 -10.7256 -10.5908 -10.5908 -10.5770 -10.5770 -10.3019 -10.3019 -10.1880 -10.1880 -9.5149 -9.5149 -9.5118 -9.5118 -9.2567 -9.2567 -9.2546 -9.2546 -9.2449 -9.2449 -9.2392 -9.2392 -3.7096 -3.7096 -0.7994 -0.7994 -0.4052 -0.4052 -0.3107 -0.3107 0.4505 0.4505 0.7821 0.7821 1.0042 1.0042 1.2123 1.2123 1.2634 1.2634 1.4192 1.4192 1.7384 1.7384 1.7773 1.7773 1.9983 1.9983 2.1023 2.1023 2.1795 2.1795 2.2974 2.2974 2.3864 2.3864 2.7207 2.7207 5.5716 5.5716 8.4363 8.4363 8.9100 8.9100 9.3697 9.3697 9.4288 9.4289 9.6172 9.6172 9.8748 9.8748 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 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 = 0.2500-0.7217 0.4082 ( 11596 PWs) bands (ev): -25.8748 -25.8748 -25.8745 -25.8745 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.3098 -11.3098 -10.7231 -10.7231 -10.6200 -10.6200 -10.5347 -10.5347 -10.2444 -10.2444 -10.2199 -10.2199 -9.5182 -9.5182 -9.5135 -9.5135 -9.2594 -9.2594 -9.2546 -9.2546 -9.2477 -9.2477 -9.2440 -9.2440 -3.7627 -3.7627 -0.8298 -0.8298 -0.5434 -0.5434 -0.2468 -0.2468 0.5435 0.5435 0.6714 0.6714 0.8703 0.8703 1.1936 1.1936 1.3340 1.3340 1.6640 1.6640 1.7591 1.7591 1.8512 1.8512 1.9787 1.9787 2.1345 2.1345 2.2439 2.2439 2.4096 2.4096 2.5960 2.5960 2.6107 2.6107 5.3930 5.3930 8.3354 8.3354 8.5986 8.5986 9.0542 9.0542 9.2472 9.2472 9.6668 9.6668 9.8326 9.8327 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 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 = 0.2500-0.7217-0.2041 ( 11556 PWs) bands (ev): -25.8746 -25.8746 -25.8746 -25.8746 -18.6779 -18.6779 -18.6779 -18.6779 -17.6725 -17.6725 -17.6725 -17.6725 -17.5937 -17.5937 -11.2692 -11.2692 -10.6848 -10.6848 -10.6286 -10.6286 -10.6205 -10.6205 -10.2830 -10.2830 -10.2080 -10.2080 -9.5129 -9.5129 -9.5090 -9.5090 -9.2540 -9.2540 -9.2539 -9.2539 -9.2425 -9.2425 -9.2356 -9.2356 -3.6548 -3.6548 -0.5986 -0.5986 -0.4495 -0.4495 -0.4148 -0.4148 0.5452 0.5452 0.5981 0.5981 1.1086 1.1086 1.3054 1.3054 1.3891 1.3891 1.4624 1.4624 1.5611 1.5611 1.7748 1.7748 1.8215 1.8215 1.9021 1.9021 2.1231 2.1231 2.2432 2.2432 2.4710 2.4710 2.5355 2.5355 5.7499 5.7499 8.8778 8.8778 9.2717 9.2717 9.4206 9.4206 9.8059 9.8059 9.8761 9.8762 9.8914 9.8914 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 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 3.3274 ev ! total energy = -460.18796320 Ry Harris-Foulkes estimate = -460.18796320 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -178.16208082 Ry hartree contribution = 118.37288527 Ry xc contribution = -123.11147341 Ry ewald contribution = -277.28729424 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2SnBr6.save init_run : 1.77s CPU 1.94s WALL ( 1 calls) electrons : 45.22s CPU 45.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.46s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.36s CPU 38.81s WALL ( 9 calls) sum_band : 6.04s CPU 6.16s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.67s CPU 0.70s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 247 calls) cegterg : 37.56s CPU 37.92s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.48s WALL ( 117 calls) addusdens : 0.55s CPU 0.55s WALL ( 9 calls) Called by *egterg: h_psi : 25.02s CPU 25.39s WALL ( 532 calls) s_psi : 1.03s CPU 0.98s WALL ( 532 calls) g_psi : 0.03s CPU 0.03s WALL ( 402 calls) cdiaghg : 9.12s CPU 9.14s WALL ( 506 calls) cegterg:over : 1.35s CPU 1.38s WALL ( 402 calls) cegterg:upda : 0.93s CPU 0.94s WALL ( 402 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 117 calls) cdiaghg:chol : 0.39s CPU 0.40s WALL ( 506 calls) cdiaghg:inve : 0.24s CPU 0.26s WALL ( 506 calls) cdiaghg:para : 0.48s CPU 0.55s WALL ( 1012 calls) Called by h_psi: h_psi:vloc : 22.62s CPU 22.99s WALL ( 532 calls) h_psi:vnl : 2.32s CPU 2.33s WALL ( 532 calls) add_vuspsi : 1.11s CPU 1.10s WALL ( 532 calls) General routines calbec : 1.64s CPU 1.66s WALL ( 649 calls) fft : 0.22s CPU 0.24s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 25.57s CPU 26.02s WALL ( 132252 calls) interpolate : 0.09s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 16.54s CPU 16.48s WALL ( 132597 calls) PWSCF : 52.24s CPU 55.15s WALL This run was terminated on: 4:22:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=