Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:38:31 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 66 39 10 3416 1537 216 Max 68 40 11 3418 1563 221 Sum 4773 2815 763 246037 111509 15673 bravais-lattice index = 14 lattice parameter (alat) = 14.7043 a.u. unit-cell volume = 3143.9560 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 41.0000 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)= 14.704341 celldm(2)= 1.000000 celldm(3)= 0.990233 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.052416 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.052416 0.998625 0.000000 ) a(3) = ( 0.000000 0.000000 0.990233 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.052488 -0.000000 ) b(2) = ( 0.000000 1.001377 -0.000000 ) b(3) = ( 0.000000 0.000000 1.009864 ) PseudoPot. # 1 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 PseudoPot. # 2 for S read from file: /users/gautes/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. # 3 for Sb read from file: /users/gautes/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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4951163 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3366213), wk = 0.0740741 k( 3) = ( 0.0000000 0.3337922 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3337922 0.3366213), wk = 0.1481481 k( 5) = ( 0.3333333 0.0174961 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0174961 0.3366213), wk = 0.1481481 k( 7) = ( 0.3333333 0.3512883 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3512883 0.3366213), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3162961 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3162961 0.3366213), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 246037 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 111509 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 412, 134) NL pseudopotentials 1.71 Mb ( 206, 544) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3418) G-vector shells 0.01 Mb ( 1722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 412, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.88558, renormalised to 112.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 20.1 secs total energy = -560.42400945 Ry Harris-Foulkes estimate = -561.20727626 Ry estimated scf accuracy < 1.13442043 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.3 total cpu time spent up to now is 31.5 secs total energy = -560.74481992 Ry Harris-Foulkes estimate = -561.26741170 Ry estimated scf accuracy < 1.03746661 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.6 secs total energy = -560.96913866 Ry Harris-Foulkes estimate = -560.98451923 Ry estimated scf accuracy < 0.03253422 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 9.5 total cpu time spent up to now is 55.5 secs total energy = -560.97789573 Ry Harris-Foulkes estimate = -560.97813606 Ry estimated scf accuracy < 0.00214192 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.91E-06, avg # of iterations = 9.3 total cpu time spent up to now is 69.5 secs total energy = -560.97823841 Ry Harris-Foulkes estimate = -560.97833101 Ry estimated scf accuracy < 0.00018970 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.0 total cpu time spent up to now is 79.0 secs total energy = -560.97829131 Ry Harris-Foulkes estimate = -560.97832299 Ry estimated scf accuracy < 0.00007940 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs total energy = -560.97830867 Ry Harris-Foulkes estimate = -560.97830831 Ry estimated scf accuracy < 0.00000174 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 99.8 secs total energy = -560.97831024 Ry Harris-Foulkes estimate = -560.97830988 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 109.0 secs total energy = -560.97831131 Ry Harris-Foulkes estimate = -560.97831067 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.7 total cpu time spent up to now is 118.7 secs total energy = -560.97831170 Ry Harris-Foulkes estimate = -560.97831157 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 127.1 secs total energy = -560.97829919 Ry Harris-Foulkes estimate = -560.97831171 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 138.8 secs total energy = -560.97830247 Ry Harris-Foulkes estimate = -560.97830723 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 150.2 secs total energy = -560.97830070 Ry Harris-Foulkes estimate = -560.97830572 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 3.7 total cpu time spent up to now is 162.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13901 PWs) bands (ev): -25.6333 -25.6333 -25.6258 -25.6258 -25.6237 -25.6237 -25.6114 -25.6114 -25.6085 -25.6085 -25.6033 -25.6033 -9.6725 -9.6725 -9.6061 -9.6061 -9.4646 -9.4646 -9.4441 -9.4441 -9.4257 -9.4257 -9.3906 -9.3906 -9.3497 -9.3497 -9.2835 -9.2835 -9.2148 -9.2148 -9.1690 -9.1690 -9.1320 -9.1320 -9.1150 -9.1150 -9.1104 -9.1104 -9.1019 -9.1019 -9.0469 -9.0469 -9.0382 -9.0382 -9.0328 -9.0328 -8.9956 -8.9956 -8.9911 -8.9911 -8.9748 -8.9748 -7.6882 -7.6882 -7.6358 -7.6358 -7.6207 -7.6207 -7.6026 -7.6026 -7.5969 -7.5969 -7.5900 -7.5900 -3.7424 -3.7424 -3.6518 -3.6518 -0.4012 -0.4012 -0.1853 -0.1853 -0.1535 -0.1535 0.1763 0.1763 0.4236 0.4236 0.5161 0.5161 1.4646 1.4646 1.4711 1.4711 1.9637 1.9637 2.0214 2.0214 2.0427 2.0427 2.4334 2.4334 2.4512 2.4512 2.4704 2.4704 2.4941 2.4941 2.5187 2.5187 2.7920 2.7920 2.8585 2.8585 2.8869 2.8869 3.1116 3.1116 3.1695 3.1695 3.1928 3.1928 5.5200 5.5200 5.5763 5.5763 7.2693 7.2693 7.5001 7.5001 7.5236 7.5236 8.0035 8.0035 8.0987 8.0987 8.4048 8.4048 8.5520 8.5520 8.8160 8.8161 8.8946 8.8946 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3366 ( 13934 PWs) bands (ev): -25.6305 -25.6305 -25.6256 -25.6256 -25.6223 -25.6223 -25.6151 -25.6151 -25.6076 -25.6076 -25.6051 -25.6051 -9.7523 -9.7523 -9.7320 -9.7320 -9.4450 -9.4450 -9.4180 -9.4180 -9.4036 -9.4036 -9.3794 -9.3794 -9.3160 -9.3160 -9.2719 -9.2719 -9.1873 -9.1873 -9.1479 -9.1479 -9.1213 -9.1213 -9.1053 -9.1053 -9.0939 -9.0939 -9.0804 -9.0804 -9.0666 -9.0666 -9.0404 -9.0404 -8.9928 -8.9928 -8.9861 -8.9861 -8.9489 -8.9489 -8.9434 -8.9434 -7.7254 -7.7254 -7.6997 -7.6997 -7.6497 -7.6497 -7.6128 -7.6128 -7.6030 -7.6030 -7.5988 -7.5988 -3.7115 -3.7115 -3.6651 -3.6651 -0.2805 -0.2805 -0.0632 -0.0632 -0.0498 -0.0498 0.0270 0.0270 0.2449 0.2449 0.2917 0.2917 1.6327 1.6327 1.6585 1.6585 2.0214 2.0214 2.1138 2.1138 2.2334 2.2334 2.2659 2.2659 2.3673 2.3673 2.4801 2.4801 2.5328 2.5328 2.5528 2.5528 2.7744 2.7744 2.8242 2.8242 2.8419 2.8419 2.9479 2.9479 3.0164 3.0164 3.0824 3.0824 5.7782 5.7782 5.8139 5.8139 7.3821 7.3821 7.6294 7.6294 7.6471 7.6471 7.7695 7.7695 8.0216 8.0216 8.0788 8.0788 8.1389 8.1389 8.6725 8.6725 8.9152 8.9152 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3338-0.0000 ( 13932 PWs) bands (ev): -25.6309 -25.6309 -25.6270 -25.6270 -25.6205 -25.6205 -25.6133 -25.6133 -25.6089 -25.6089 -25.6056 -25.6056 -9.7533 -9.7517 -9.7288 -9.7245 -9.4424 -9.4381 -9.4206 -9.4167 -9.4022 -9.3940 -9.3818 -9.3743 -9.3280 -9.3212 -9.2763 -9.2733 -9.1885 -9.1858 -9.1519 -9.1490 -9.1292 -9.1228 -9.1098 -9.1014 -9.0945 -9.0878 -9.0808 -9.0791 -9.0703 -9.0633 -9.0491 -9.0432 -8.9962 -8.9926 -8.9904 -8.9853 -8.9462 -8.9444 -8.9413 -8.9386 -7.7285 -7.7270 -7.7039 -7.7009 -7.6425 -7.6344 -7.6257 -7.6163 -7.6048 -7.5994 -7.5980 -7.5937 -3.7152 -3.7151 -3.6686 -3.6685 -0.2790 -0.2743 -0.0570 -0.0514 -0.0401 -0.0374 0.0113 0.0234 0.2412 0.2464 0.2992 0.3034 1.6215 1.6224 1.6682 1.6691 2.0140 2.0160 2.1577 2.1823 2.1962 2.2330 2.2406 2.2498 2.3362 2.3480 2.4766 2.5019 2.5133 2.5314 2.5678 2.5824 2.7602 2.7658 2.7871 2.8001 2.8446 2.8533 2.9620 2.9753 3.0005 3.0168 3.0705 3.0758 5.7770 5.7786 5.8082 5.8087 7.3739 7.3917 7.6153 7.6308 7.6669 7.6881 7.7672 7.7891 8.0109 8.0237 8.0637 8.0936 8.1481 8.2026 8.6277 8.6351 9.0092 9.0102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3338 0.3366 ( 13923 PWs) bands (ev): -25.6281 -25.6281 -25.6247 -25.6247 -25.6211 -25.6211 -25.6159 -25.6159 -25.6091 -25.6091 -25.6072 -25.6072 -9.8180 -9.8170 -9.8088 -9.8072 -9.4244 -9.4162 -9.4078 -9.3925 -9.3851 -9.3776 -9.3727 -9.3599 -9.2982 -9.2899 -9.2670 -9.2474 -9.1870 -9.1726 -9.1626 -9.1482 -9.1233 -9.1167 -9.1118 -9.1011 -9.0960 -9.0910 -9.0782 -9.0702 -9.0491 -9.0424 -9.0376 -9.0283 -9.0084 -9.0060 -9.0004 -8.9995 -8.8797 -8.8778 -8.8735 -8.8662 -7.7600 -7.7565 -7.7358 -7.7330 -7.6763 -7.6735 -7.6519 -7.6476 -7.6252 -7.6191 -7.6020 -7.5990 -3.6914 -3.6913 -3.6676 -3.6675 -0.3309 -0.3289 -0.2002 -0.1924 -0.0308 -0.0245 0.1103 0.1215 0.2177 0.2219 0.3997 0.4029 1.7216 1.7235 1.8002 1.8037 2.0339 2.0423 2.0537 2.0569 2.2177 2.2230 2.2742 2.2823 2.3162 2.3363 2.5044 2.5202 2.5541 2.5703 2.6065 2.6184 2.6561 2.6719 2.8076 2.8103 2.8565 2.8661 2.8742 2.8819 2.9188 2.9241 3.0134 3.0178 5.8197 5.8212 5.8532 5.8550 7.3248 7.3484 7.4812 7.5007 7.5745 7.6067 7.6658 7.7039 7.9586 8.0120 8.2620 8.2705 8.5937 8.6115 8.8569 8.8670 8.9167 8.9204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.0175-0.0000 ( 13932 PWs) bands (ev): -25.6309 -25.6309 -25.6270 -25.6270 -25.6205 -25.6205 -25.6133 -25.6133 -25.6089 -25.6089 -25.6056 -25.6056 -9.7533 -9.7517 -9.7288 -9.7245 -9.4424 -9.4381 -9.4206 -9.4167 -9.4022 -9.3940 -9.3818 -9.3743 -9.3280 -9.3212 -9.2763 -9.2733 -9.1885 -9.1858 -9.1519 -9.1490 -9.1293 -9.1228 -9.1098 -9.1014 -9.0945 -9.0878 -9.0808 -9.0791 -9.0703 -9.0633 -9.0491 -9.0432 -8.9962 -8.9926 -8.9904 -8.9853 -8.9462 -8.9444 -8.9413 -8.9386 -7.7284 -7.7270 -7.7039 -7.7009 -7.6426 -7.6344 -7.6257 -7.6163 -7.6048 -7.5994 -7.5980 -7.5936 -3.7152 -3.7151 -3.6686 -3.6685 -0.2790 -0.2743 -0.0571 -0.0514 -0.0401 -0.0374 0.0113 0.0234 0.2412 0.2464 0.2992 0.3034 1.6215 1.6224 1.6682 1.6691 2.0140 2.0160 2.1577 2.1823 2.1962 2.2330 2.2406 2.2498 2.3362 2.3480 2.4766 2.5019 2.5133 2.5314 2.5678 2.5824 2.7602 2.7658 2.7871 2.8001 2.8446 2.8533 2.9620 2.9753 3.0005 3.0168 3.0705 3.0758 5.7770 5.7786 5.8082 5.8087 7.3739 7.3917 7.6153 7.6308 7.6669 7.6881 7.7672 7.7891 8.0109 8.0237 8.0637 8.0936 8.1481 8.2026 8.6277 8.6351 9.0092 9.0102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.0175 0.3366 ( 13923 PWs) bands (ev): -25.6281 -25.6281 -25.6247 -25.6247 -25.6211 -25.6211 -25.6159 -25.6159 -25.6091 -25.6091 -25.6072 -25.6072 -9.8180 -9.8170 -9.8088 -9.8072 -9.4244 -9.4162 -9.4078 -9.3925 -9.3851 -9.3776 -9.3727 -9.3599 -9.2982 -9.2899 -9.2670 -9.2474 -9.1870 -9.1726 -9.1626 -9.1482 -9.1233 -9.1167 -9.1118 -9.1011 -9.0960 -9.0910 -9.0782 -9.0702 -9.0491 -9.0424 -9.0376 -9.0283 -9.0084 -9.0060 -9.0004 -8.9995 -8.8797 -8.8778 -8.8735 -8.8662 -7.7600 -7.7565 -7.7357 -7.7330 -7.6763 -7.6735 -7.6519 -7.6476 -7.6252 -7.6191 -7.6020 -7.5990 -3.6914 -3.6913 -3.6676 -3.6675 -0.3309 -0.3289 -0.2002 -0.1924 -0.0308 -0.0245 0.1103 0.1215 0.2177 0.2219 0.3997 0.4029 1.7216 1.7235 1.8002 1.8037 2.0339 2.0423 2.0537 2.0569 2.2177 2.2230 2.2742 2.2823 2.3162 2.3363 2.5044 2.5202 2.5541 2.5703 2.6065 2.6184 2.6561 2.6719 2.8076 2.8103 2.8565 2.8662 2.8742 2.8819 2.9188 2.9241 3.0134 3.0178 5.8197 5.8212 5.8532 5.8550 7.3248 7.3484 7.4812 7.5007 7.5745 7.6067 7.6658 7.7039 7.9586 8.0120 8.2620 8.2705 8.5937 8.6115 8.8569 8.8670 8.9167 8.9204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3513-0.0000 ( 13938 PWs) bands (ev): -25.6287 -25.6287 -25.6263 -25.6263 -25.6187 -25.6187 -25.6126 -25.6126 -25.6119 -25.6119 -25.6080 -25.6080 -9.8210 -9.8169 -9.8061 -9.8059 -9.4142 -9.4110 -9.3997 -9.3892 -9.3881 -9.3849 -9.3688 -9.3524 -9.3040 -9.2850 -9.2764 -9.2528 -9.1785 -9.1774 -9.1569 -9.1400 -9.1286 -9.1244 -9.1209 -9.0989 -9.0980 -9.0850 -9.0685 -9.0649 -9.0600 -9.0470 -9.0448 -9.0302 -9.0098 -9.0069 -9.0037 -9.0015 -8.8844 -8.8800 -8.8699 -8.8650 -7.7629 -7.7580 -7.7245 -7.7177 -7.6964 -7.6954 -7.6419 -7.6334 -7.6320 -7.6302 -7.5938 -7.5899 -3.7002 -3.7002 -3.6669 -3.6667 -0.3010 -0.2970 -0.1904 -0.1824 0.0134 0.0169 0.0827 0.0901 0.2605 0.2629 0.3055 0.3129 1.7408 1.7423 1.8203 1.8236 2.0299 2.0383 2.0582 2.0624 2.1902 2.2045 2.2446 2.2534 2.3477 2.3601 2.4978 2.5128 2.5847 2.5864 2.6066 2.6179 2.6810 2.6930 2.7906 2.7941 2.8187 2.8211 2.8802 2.8936 2.9353 2.9418 2.9763 2.9862 5.8061 5.8069 5.8580 5.8598 7.3668 7.3807 7.4563 7.5431 7.6094 7.6221 7.6590 7.7660 7.9840 8.0496 8.0967 8.1421 8.6925 8.7289 8.7513 8.7528 8.8786 8.8808 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3513 0.3366 ( 13962 PWs) bands (ev): -25.6256 -25.6256 -25.6228 -25.6228 -25.6205 -25.6205 -25.6155 -25.6155 -25.6121 -25.6121 -25.6099 -25.6099 -9.8753 -9.8735 -9.8675 -9.8670 -9.3931 -9.3849 -9.3821 -9.3748 -9.3660 -9.3641 -9.3577 -9.3527 -9.2844 -9.2811 -9.2568 -9.2564 -9.1671 -9.1634 -9.1387 -9.1308 -9.1235 -9.1224 -9.0979 -9.0947 -9.0890 -9.0786 -9.0747 -9.0744 -9.0443 -9.0392 -9.0346 -9.0329 -9.0300 -9.0262 -9.0247 -9.0215 -8.8134 -8.8106 -8.8042 -8.8027 -7.7547 -7.7467 -7.7427 -7.7344 -7.7217 -7.7189 -7.6823 -7.6796 -7.6628 -7.6577 -7.6366 -7.6347 -3.6782 -3.6782 -3.6616 -3.6616 -0.2661 -0.2566 -0.2379 -0.2293 -0.0793 -0.0779 0.0882 0.0888 0.2243 0.2257 0.3206 0.3219 1.9043 1.9044 1.9411 1.9474 2.0174 2.0177 2.1806 2.1873 2.2097 2.2172 2.3034 2.3063 2.3652 2.3762 2.5210 2.5280 2.5759 2.5784 2.6221 2.6236 2.6285 2.6318 2.7089 2.7104 2.7682 2.7710 2.8590 2.8645 2.8886 2.8961 2.9235 2.9260 5.7856 5.7858 5.7999 5.8007 7.2558 7.2577 7.3808 7.3809 7.5546 7.5592 7.7938 7.8036 7.9275 7.9370 8.0154 8.0178 8.8216 8.8290 8.9853 8.9860 9.0482 9.0536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3163-0.0000 ( 13946 PWs) bands (ev): -25.6289 -25.6289 -25.6261 -25.6261 -25.6189 -25.6189 -25.6126 -25.6126 -25.6116 -25.6116 -25.6082 -25.6082 -9.8282 -9.8278 -9.7961 -9.7954 -9.4241 -9.4147 -9.4051 -9.3853 -9.3804 -9.3789 -9.3637 -9.3617 -9.3041 -9.2926 -9.2686 -9.2477 -9.1849 -9.1776 -9.1592 -9.1401 -9.1329 -9.1182 -9.1048 -9.0993 -9.0935 -9.0858 -9.0768 -9.0718 -9.0557 -9.0555 -9.0420 -9.0296 -9.0109 -9.0071 -9.0001 -8.9972 -8.8842 -8.8809 -8.8719 -8.8665 -7.7675 -7.7662 -7.7366 -7.7323 -7.6828 -7.6799 -7.6339 -7.6320 -7.6297 -7.6204 -7.5979 -7.5971 -3.6893 -3.6892 -3.6750 -3.6749 -0.3428 -0.3414 -0.1892 -0.1761 -0.0661 -0.0600 0.1526 0.1568 0.1821 0.1856 0.4692 0.4722 1.7132 1.7145 1.7978 1.8006 2.0559 2.0579 2.0788 2.0845 2.1369 2.1415 2.2849 2.2947 2.3251 2.3402 2.4892 2.5060 2.5557 2.5641 2.6143 2.6177 2.6668 2.6707 2.8044 2.8087 2.8354 2.8474 2.8619 2.8625 2.9113 2.9124 3.0657 3.0735 5.8183 5.8209 5.8329 5.8339 7.3265 7.3546 7.4396 7.5287 7.5894 7.6034 7.6660 7.7079 7.8590 7.9287 8.3109 8.3200 8.6482 8.6800 8.8981 8.9002 9.0723 9.0728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.3163 0.3366 ( 13934 PWs) bands (ev): -25.6258 -25.6258 -25.6224 -25.6224 -25.6206 -25.6206 -25.6152 -25.6152 -25.6121 -25.6121 -25.6101 -25.6101 -9.8773 -9.8769 -9.8642 -9.8633 -9.4010 -9.3857 -9.3830 -9.3752 -9.3673 -9.3591 -9.3577 -9.3501 -9.2833 -9.2826 -9.2572 -9.2557 -9.1692 -9.1632 -9.1390 -9.1347 -9.1172 -9.1088 -9.1066 -9.0891 -9.0878 -9.0829 -9.0801 -9.0694 -9.0454 -9.0440 -9.0384 -9.0346 -9.0308 -9.0230 -9.0229 -9.0197 -8.8104 -8.8100 -8.8056 -8.8045 -7.7568 -7.7538 -7.7397 -7.7352 -7.7075 -7.7072 -7.6863 -7.6843 -7.6565 -7.6558 -7.6484 -7.6409 -3.6733 -3.6733 -3.6654 -3.6654 -0.2639 -0.2600 -0.2029 -0.2024 -0.0801 -0.0780 0.1215 0.1230 0.1917 0.1976 0.2535 0.2548 1.9120 1.9135 1.9514 1.9558 2.0560 2.0591 2.1980 2.2006 2.2066 2.2147 2.2974 2.3009 2.3353 2.3412 2.4896 2.4936 2.5699 2.5712 2.5994 2.5998 2.6581 2.6677 2.7810 2.7820 2.7977 2.8012 2.8146 2.8237 2.8365 2.8392 2.9660 2.9680 5.7854 5.7855 5.8051 5.8060 7.2955 7.3079 7.3706 7.3722 7.5753 7.5768 7.7721 7.7768 7.8625 7.8777 8.0145 8.0170 8.8053 8.8117 8.9829 8.9883 9.0215 9.0221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.7549 ev ! total energy = -560.97830525 Ry Harris-Foulkes estimate = -560.97830500 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.95402264 Ry hartree contribution = 112.57136696 Ry xc contribution = -133.27763148 Ry ewald contribution = -390.31801809 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file K3SbS4.save init_run : 8.58s CPU 4.96s WALL ( 1 calls) electrons : 218.63s CPU 152.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.44s CPU 3.67s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 164.02s CPU 123.02s WALL ( 14 calls) sum_band : 41.65s CPU 22.04s WALL ( 14 calls) v_of_rho : 0.43s CPU 0.23s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.40s CPU 0.21s WALL ( 15 calls) newd : 12.29s CPU 6.68s WALL ( 15 calls) mix_rho : 0.48s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.30s WALL ( 290 calls) cegterg : 154.80s CPU 118.25s WALL ( 140 calls) Called by sum_band: sum_band:bec : 8.72s CPU 4.43s WALL ( 140 calls) addusdens : 3.85s CPU 2.31s WALL ( 14 calls) Called by *egterg: h_psi : 102.97s CPU 70.40s WALL ( 676 calls) s_psi : 13.81s CPU 10.75s WALL ( 676 calls) g_psi : 0.10s CPU 0.09s WALL ( 526 calls) cdiaghg : 27.61s CPU 26.60s WALL ( 666 calls) cegterg:over : 4.67s CPU 4.65s WALL ( 526 calls) cegterg:upda : 3.76s CPU 3.19s WALL ( 526 calls) cegterg:last : 1.09s CPU 1.08s WALL ( 140 calls) cdiaghg:chol : 1.21s CPU 1.20s WALL ( 666 calls) cdiaghg:inve : 0.96s CPU 0.89s WALL ( 666 calls) cdiaghg:para : 2.10s CPU 2.09s WALL ( 1332 calls) Called by h_psi: h_psi:vloc : 77.12s CPU 52.27s WALL ( 676 calls) h_psi:vnl : 25.65s CPU 18.01s WALL ( 676 calls) add_vuspsi : 14.02s CPU 9.80s WALL ( 676 calls) General routines calbec : 18.12s CPU 11.51s WALL ( 816 calls) fft : 1.51s CPU 0.76s WALL ( 449 calls) ffts : 0.17s CPU 0.09s WALL ( 116 calls) fftw : 93.71s CPU 60.43s WALL ( 246188 calls) interpolate : 0.46s CPU 0.24s WALL ( 116 calls) Parallel routines fft_scatter : 64.66s CPU 43.88s WALL ( 246753 calls) PWSCF : 3m54.12s CPU 2m48.65s WALL This run was terminated on: 6:41:19 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=