Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:52:40 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 53 53 14 2189 2189 308 Max 54 54 15 2193 2193 315 Sum 3853 3853 1045 157741 157741 22419 bravais-lattice index = 14 lattice parameter (alat) = 13.2114 a.u. unit-cell volume = 1630.5350 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.211386 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 157741 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 552, 156) NL pseudopotentials 2.00 Mb ( 276, 476) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2190) G-vector shells 0.01 Mb ( 754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.26 Mb ( 552, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.27 Mb ( 476, 2, 156) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 129.98865, renormalised to 130.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 29.2 secs total energy = -1188.23303627 Ry Harris-Foulkes estimate = -1196.69192128 Ry estimated scf accuracy < 10.01867191 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 total cpu time spent up to now is 58.4 secs total energy = -1182.74431998 Ry Harris-Foulkes estimate = -1220.43538505 Ry estimated scf accuracy < 151.77947645 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 3.2 total cpu time spent up to now is 77.9 secs total energy = -1194.97977921 Ry Harris-Foulkes estimate = -1195.14755639 Ry estimated scf accuracy < 0.47583925 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 3.5 total cpu time spent up to now is 95.7 secs total energy = -1195.05386515 Ry Harris-Foulkes estimate = -1195.07815272 Ry estimated scf accuracy < 0.07954294 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.9 total cpu time spent up to now is 114.0 secs total energy = -1194.97092428 Ry Harris-Foulkes estimate = -1195.17430390 Ry estimated scf accuracy < 4.04438346 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 130.5 secs total energy = -1195.05802569 Ry Harris-Foulkes estimate = -1195.07260047 Ry estimated scf accuracy < 0.27257170 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 148.1 secs total energy = -1195.06636599 Ry Harris-Foulkes estimate = -1195.07115340 Ry estimated scf accuracy < 0.09395120 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 161.9 secs total energy = -1195.06717782 Ry Harris-Foulkes estimate = -1195.06806390 Ry estimated scf accuracy < 0.01734949 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 175.7 secs total energy = -1195.06748874 Ry Harris-Foulkes estimate = -1195.06762527 Ry estimated scf accuracy < 0.00248739 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.1 total cpu time spent up to now is 190.8 secs total energy = -1195.06759053 Ry Harris-Foulkes estimate = -1195.06762370 Ry estimated scf accuracy < 0.00074971 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 1.1 total cpu time spent up to now is 204.8 secs total energy = -1195.06760982 Ry Harris-Foulkes estimate = -1195.06761154 Ry estimated scf accuracy < 0.00000515 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 5.2 total cpu time spent up to now is 227.3 secs total energy = -1195.06761369 Ry Harris-Foulkes estimate = -1195.06761425 Ry estimated scf accuracy < 0.00000191 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.2 total cpu time spent up to now is 246.5 secs total energy = -1195.06761390 Ry Harris-Foulkes estimate = -1195.06761419 Ry estimated scf accuracy < 0.00000322 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.1 total cpu time spent up to now is 262.2 secs total energy = -1195.06761402 Ry Harris-Foulkes estimate = -1195.06761403 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 3.6 total cpu time spent up to now is 281.2 secs total energy = -1195.06761404 Ry Harris-Foulkes estimate = -1195.06761404 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.9 total cpu time spent up to now is 296.0 secs total energy = -1195.06761404 Ry Harris-Foulkes estimate = -1195.06761404 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 310.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19747 PWs) bands (ev): -61.6229 -61.6229 -61.6217 -61.6217 -61.6216 -61.6216 -61.6216 -61.6216 -33.6995 -33.6995 -33.6995 -33.6995 -33.6990 -33.6990 -33.6874 -33.6874 -32.7455 -32.7455 -32.7455 -32.7455 -32.7343 -32.7343 -32.7343 -32.7343 -32.7156 -32.7156 -32.7045 -32.7045 -32.6861 -32.6861 -32.6861 -32.6861 -6.0779 -6.0779 -6.0779 -6.0779 -6.0489 -6.0489 -6.0489 -6.0489 -5.7133 -5.7133 -5.6866 -5.6866 -5.5585 -5.5585 -5.5585 -5.5585 -5.5156 -5.5156 -5.5156 -5.5156 -5.3875 -5.3875 -3.9833 -3.9833 -3.4768 -3.4768 -3.4768 -3.4768 -3.4604 -3.4604 -3.0459 -3.0459 -3.0459 -3.0459 -3.0321 -3.0321 1.0590 1.0590 1.7948 1.7948 3.1564 3.1564 3.1610 3.1610 3.1610 3.1610 4.4434 4.4434 4.4434 4.4434 5.7290 5.7290 5.7393 5.7393 5.7393 5.7393 5.9856 5.9856 5.9856 5.9856 6.0628 6.0628 6.1053 6.1053 6.1053 6.1053 6.2802 6.2802 6.3049 6.3049 6.3049 6.3049 7.1658 7.1658 7.2157 7.2157 7.2157 7.2157 7.5965 7.5965 8.4493 8.4493 8.5530 8.5530 8.5530 8.5530 8.6091 8.6091 8.6091 8.6091 9.2444 9.2444 9.2444 9.2444 9.2698 9.2698 9.9697 9.9697 9.9698 9.9698 9.9745 9.9745 10.1062 10.1062 10.1535 10.1535 10.1535 10.1535 10.6927 10.6927 11.9133 11.9133 11.9133 11.9133 12.1021 12.1021 12.1067 12.1067 12.1067 12.1067 12.2310 12.2352 12.2490 12.2490 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0607 0.0607 0.0607 0.0607 0.0436 0.0436 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 0.3062 ( 19708 PWs) bands (ev): -61.6225 -61.6225 -61.6211 -61.6211 -61.6204 -61.6204 -61.6204 -61.6204 -33.6993 -33.6993 -33.6990 -33.6990 -33.6982 -33.6982 -33.6882 -33.6882 -32.7454 -32.7454 -32.7442 -32.7442 -32.7352 -32.7352 -32.7340 -32.7340 -32.7139 -32.7139 -32.7035 -32.7035 -32.6885 -32.6885 -32.6861 -32.6861 -6.0859 -6.0859 -6.0778 -6.0776 -6.0520 -6.0520 -6.0491 -6.0489 -5.7238 -5.7238 -5.6891 -5.6891 -5.5650 -5.5650 -5.5582 -5.5577 -5.5176 -5.5176 -5.5158 -5.5155 -5.1652 -5.1652 -4.0511 -4.0511 -3.6839 -3.6839 -3.4833 -3.4832 -3.4720 -3.4720 -3.1823 -3.1823 -3.0538 -3.0537 -3.0441 -3.0441 1.4618 1.4618 2.0359 2.0359 3.4349 3.4349 3.4366 3.4368 3.6758 3.6758 4.4908 4.4913 4.4919 4.4919 4.9106 4.9106 5.4382 5.4382 5.4445 5.4459 5.6262 5.6262 5.9359 5.9359 5.9379 5.9448 6.1630 6.1630 6.1636 6.1841 6.1878 6.1878 6.1989 6.1989 6.2199 6.2241 6.9549 6.9549 6.9875 6.9963 7.2792 7.2792 7.3883 7.3883 8.1176 8.1176 8.1674 8.1687 8.2649 8.2649 8.9688 8.9688 8.9761 8.9788 9.4492 9.4492 9.4507 9.4537 9.4978 9.4978 9.8916 9.8916 9.9327 9.9380 9.9408 9.9408 9.9720 9.9720 10.1113 10.1113 10.1401 10.1431 11.0382 11.0382 11.5871 11.5895 11.5895 11.5901 11.7525 11.7525 11.7621 11.7632 11.8580 11.8580 12.0814 12.0814 12.0826 12.0844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9527 0.9527 0.4960 0.3997 0.3524 0.3524 0.0518 0.0518 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 0.0000-0.6124 ( 19698 PWs) bands (ev): -61.6220 -61.6220 -61.6206 -61.6206 -61.6203 -61.6203 -61.6203 -61.6203 -33.6993 -33.6993 -33.6990 -33.6990 -33.6970 -33.6970 -33.6893 -33.6893 -32.7451 -32.7451 -32.7423 -32.7423 -32.7368 -32.7368 -32.7340 -32.7340 -32.7121 -32.7121 -32.7018 -32.7018 -32.6922 -32.6922 -32.6862 -32.6862 -6.0926 -6.0926 -6.0775 -6.0775 -6.0548 -6.0548 -6.0491 -6.0491 -5.7286 -5.7286 -5.6912 -5.6912 -5.5679 -5.5679 -5.5573 -5.5573 -5.5182 -5.5182 -5.5157 -5.5157 -4.7154 -4.7154 -4.4933 -4.4933 -3.7596 -3.7596 -3.4895 -3.4895 -3.4784 -3.4784 -3.3002 -3.3002 -3.0617 -3.0617 -3.0519 -3.0519 1.9644 1.9644 2.3172 2.3172 3.9651 3.9651 3.9960 3.9960 4.0054 4.0054 4.2668 4.2668 4.2688 4.2688 4.8186 4.8186 5.1512 5.1512 5.1693 5.1693 5.2896 5.2896 5.7892 5.7892 5.7939 5.7939 5.7966 5.7966 6.0091 6.0091 6.0159 6.0159 6.1070 6.1070 6.2879 6.2879 6.3174 6.3174 7.0248 7.0248 7.0599 7.0599 7.5583 7.5583 7.8232 7.8232 7.8721 7.8721 8.8994 8.8994 9.1361 9.1361 9.1422 9.1422 9.2801 9.2801 9.6010 9.6010 9.6037 9.6037 9.8210 9.8210 9.9069 9.9069 9.9154 9.9154 9.9685 9.9685 10.0965 10.0965 10.1286 10.1286 10.9880 10.9880 11.3186 11.3186 11.3201 11.3201 11.5354 11.5354 11.5436 11.5436 11.6190 11.6190 11.9443 11.9443 11.9456 11.9456 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8677 0.8677 0.7784 0.7784 0.0662 0.0662 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 0.2887-0.1021 ( 19708 PWs) bands (ev): -61.6225 -61.6225 -61.6210 -61.6210 -61.6204 -61.6204 -61.6204 -61.6204 -33.6993 -33.6993 -33.6991 -33.6991 -33.6982 -33.6982 -33.6882 -33.6882 -32.7454 -32.7454 -32.7442 -32.7442 -32.7352 -32.7352 -32.7340 -32.7340 -32.7139 -32.7139 -32.7035 -32.7035 -32.6885 -32.6885 -32.6861 -32.6861 -6.0859 -6.0859 -6.0778 -6.0776 -6.0520 -6.0520 -6.0491 -6.0489 -5.7238 -5.7238 -5.6891 -5.6891 -5.5650 -5.5650 -5.5582 -5.5577 -5.5176 -5.5176 -5.5158 -5.5155 -5.1652 -5.1652 -4.0511 -4.0511 -3.6839 -3.6839 -3.4833 -3.4831 -3.4720 -3.4720 -3.1823 -3.1823 -3.0538 -3.0537 -3.0441 -3.0441 1.4618 1.4618 2.0359 2.0359 3.4349 3.4349 3.4366 3.4368 3.6758 3.6758 4.4908 4.4913 4.4919 4.4919 4.9106 4.9106 5.4382 5.4382 5.4445 5.4459 5.6262 5.6262 5.9359 5.9359 5.9379 5.9448 6.1630 6.1630 6.1636 6.1841 6.1878 6.1878 6.1989 6.1989 6.2199 6.2241 6.9549 6.9549 6.9875 6.9963 7.2792 7.2792 7.3883 7.3883 8.1176 8.1176 8.1674 8.1687 8.2649 8.2649 8.9688 8.9688 8.9761 8.9788 9.4492 9.4492 9.4507 9.4537 9.4978 9.4978 9.8916 9.8916 9.9327 9.9380 9.9408 9.9408 9.9720 9.9720 10.1113 10.1113 10.1401 10.1431 11.0382 11.0382 11.5871 11.5895 11.5895 11.5901 11.7525 11.7525 11.7621 11.7632 11.8580 11.8580 12.0814 12.0814 12.0826 12.0844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9527 0.9527 0.4959 0.3996 0.3523 0.3523 0.0518 0.0518 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 0.2887 0.2041 ( 19699 PWs) bands (ev): -61.6223 -61.6223 -61.6204 -61.6204 -61.6204 -61.6204 -61.6203 -61.6203 -33.6993 -33.6993 -33.6991 -33.6991 -33.6978 -33.6978 -33.6886 -33.6886 -32.7445 -32.7445 -32.7445 -32.7445 -32.7348 -32.7348 -32.7347 -32.7347 -32.7131 -32.7131 -32.7036 -32.7036 -32.6881 -32.6881 -32.6874 -32.6874 -6.0867 -6.0867 -6.0777 -6.0777 -6.0537 -6.0537 -6.0487 -6.0487 -5.7249 -5.7249 -5.6905 -5.6905 -5.5647 -5.5647 -5.5587 -5.5587 -5.5183 -5.5183 -5.5155 -5.5155 -5.0984 -5.0984 -3.9916 -3.9916 -3.7426 -3.7426 -3.5188 -3.5188 -3.5078 -3.5078 -3.3188 -3.3188 -3.0247 -3.0247 -3.0163 -3.0163 1.6132 1.6132 2.1493 2.1493 3.4965 3.4965 3.6639 3.6639 3.6649 3.6649 4.5287 4.5287 4.6396 4.6396 4.7720 4.7720 5.3570 5.3570 5.3713 5.3713 5.6148 5.6148 5.8680 5.8680 5.9064 5.9064 5.9409 5.9409 5.9507 5.9507 6.2675 6.2675 6.2789 6.2789 6.3058 6.3058 6.6738 6.6738 7.1203 7.1203 7.1550 7.1550 7.2826 7.2826 7.8532 7.8532 7.9019 7.9019 8.3717 8.3717 9.0697 9.0697 9.1498 9.1498 9.1709 9.1709 9.6588 9.6588 9.6858 9.6858 9.9368 9.9368 9.9617 9.9617 9.9675 9.9675 9.9906 9.9906 10.1841 10.1841 10.2060 10.2060 10.9708 10.9708 11.2808 11.2808 11.2874 11.2874 11.3296 11.3296 11.8514 11.8514 11.9902 11.9902 12.1349 12.1349 12.1377 12.1377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4211 0.4211 0.1043 0.1042 0.0706 0.0706 0.0137 0.0137 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 0.2887-0.7144 ( 19708 PWs) bands (ev): -61.6215 -61.6215 -61.6211 -61.6211 -61.6210 -61.6210 -61.6202 -61.6202 -33.6993 -33.6993 -33.6992 -33.6990 -33.6966 -33.6964 -33.6898 -33.6897 -32.7445 -32.7444 -32.7427 -32.7427 -32.7366 -32.7366 -32.7347 -32.7347 -32.7118 -32.7102 -32.7040 -32.7010 -32.6924 -32.6909 -32.6875 -32.6873 -6.0963 -6.0864 -6.0774 -6.0771 -6.0607 -6.0542 -6.0495 -6.0487 -5.7364 -5.7178 -5.6991 -5.6889 -5.5708 -5.5637 -5.5590 -5.5575 -5.5201 -5.5177 -5.5157 -5.5157 -4.6912 -4.6872 -4.2491 -4.2476 -3.9800 -3.9756 -3.6390 -3.6311 -3.5271 -3.5269 -3.3320 -3.3261 -3.0203 -3.0189 -3.0089 -3.0017 2.1429 2.1467 2.5114 2.5151 3.6459 3.6516 4.0913 4.0971 4.2204 4.2212 4.4578 4.4630 4.4911 4.4936 4.7761 4.7789 5.0203 5.0246 5.1155 5.1195 5.4127 5.4308 5.6268 5.6292 5.6485 5.6521 5.8829 5.8849 5.9062 5.9176 6.0347 6.0525 6.1779 6.1810 6.1977 6.2103 6.3283 6.3287 6.7996 6.8045 6.9771 6.9842 7.2396 7.2423 7.2759 7.2804 7.6270 7.6279 8.8945 8.9016 9.1594 9.1639 9.3508 9.3512 9.4809 9.4872 9.6011 9.6030 9.6739 9.6753 9.9310 9.9331 9.9606 9.9793 9.9896 9.9904 10.1145 10.1160 10.2248 10.2321 10.2564 10.2594 10.8192 10.8231 10.9881 10.9881 11.0127 11.0136 11.2630 11.2634 11.5576 11.5619 11.5725 11.5727 11.6481 11.6485 12.0722 12.0726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5267 0.4877 0.1126 0.0310 0.0147 0.0139 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 0.2887-0.4082 ( 19681 PWs) bands (ev): -61.6214 -61.6214 -61.6204 -61.6204 -61.6202 -61.6202 -61.6197 -61.6197 -33.6992 -33.6992 -33.6991 -33.6989 -33.6972 -33.6970 -33.6892 -33.6891 -32.7447 -32.7447 -32.7428 -32.7428 -32.7364 -32.7363 -32.7343 -32.7342 -32.7125 -32.7111 -32.7038 -32.7012 -32.6916 -32.6903 -32.6868 -32.6867 -6.0958 -6.0850 -6.0785 -6.0772 -6.0587 -6.0529 -6.0493 -6.0485 -5.7367 -5.7184 -5.6966 -5.6872 -5.5707 -5.5640 -5.5579 -5.5578 -5.5198 -5.5171 -5.5158 -5.5156 -4.8530 -4.8495 -4.1257 -4.1252 -3.9896 -3.9843 -3.5505 -3.5442 -3.4926 -3.4925 -3.3141 -3.3065 -3.0464 -3.0457 -2.9986 -2.9911 1.9406 1.9438 2.3538 2.3571 3.7408 3.7411 3.8869 3.8994 4.1660 4.1729 4.2654 4.2771 4.5355 4.5358 4.6224 4.6260 5.0000 5.0052 5.2711 5.2744 5.6037 5.6326 5.7782 5.7789 5.7868 5.7895 5.8726 5.8853 6.0007 6.0127 6.0462 6.0633 6.1119 6.1154 6.3121 6.3132 6.5411 6.5434 6.8176 6.8192 7.1156 7.1262 7.2369 7.2527 7.2881 7.2884 7.8653 7.8655 8.8662 8.8762 9.1322 9.1358 9.3058 9.3086 9.4369 9.4393 9.4577 9.4757 9.6302 9.6403 9.9157 9.9217 9.9546 9.9558 9.9939 10.0014 10.0315 10.0360 10.1301 10.1388 10.2084 10.2155 11.0715 11.0911 11.2021 11.2182 11.3501 11.3543 11.3649 11.3666 11.4269 11.4285 11.5958 11.5973 11.6179 11.6203 11.8812 11.8814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7742 0.6886 0.1648 0.1525 0.0108 0.0063 0.0007 0.0005 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 = 0.0000-0.5774 0.2041 ( 19698 PWs) bands (ev): -61.6220 -61.6220 -61.6206 -61.6206 -61.6203 -61.6203 -61.6203 -61.6203 -33.6993 -33.6993 -33.6990 -33.6990 -33.6969 -33.6969 -33.6894 -33.6894 -32.7451 -32.7451 -32.7423 -32.7423 -32.7368 -32.7368 -32.7341 -32.7341 -32.7121 -32.7121 -32.7018 -32.7018 -32.6922 -32.6922 -32.6862 -32.6862 -6.0926 -6.0926 -6.0775 -6.0775 -6.0548 -6.0548 -6.0491 -6.0491 -5.7286 -5.7286 -5.6912 -5.6912 -5.5679 -5.5679 -5.5573 -5.5573 -5.5182 -5.5182 -5.5157 -5.5157 -4.7154 -4.7154 -4.4933 -4.4933 -3.7596 -3.7596 -3.4895 -3.4895 -3.4784 -3.4784 -3.3002 -3.3002 -3.0617 -3.0617 -3.0519 -3.0519 1.9644 1.9644 2.3172 2.3172 3.9651 3.9651 3.9960 3.9960 4.0054 4.0054 4.2668 4.2668 4.2688 4.2688 4.8186 4.8186 5.1512 5.1512 5.1693 5.1693 5.2896 5.2896 5.7892 5.7892 5.7939 5.7939 5.7966 5.7966 6.0091 6.0091 6.0159 6.0159 6.1070 6.1070 6.2879 6.2879 6.3174 6.3174 7.0248 7.0248 7.0599 7.0599 7.5583 7.5583 7.8232 7.8232 7.8721 7.8721 8.8994 8.8994 9.1361 9.1361 9.1422 9.1422 9.2801 9.2801 9.6010 9.6010 9.6037 9.6037 9.8210 9.8210 9.9069 9.9069 9.9154 9.9154 9.9685 9.9685 10.0965 10.0965 10.1286 10.1286 10.9880 10.9880 11.3186 11.3186 11.3201 11.3201 11.5354 11.5354 11.5436 11.5436 11.6190 11.6190 11.9443 11.9443 11.9456 11.9456 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8676 0.8676 0.7783 0.7783 0.0662 0.0662 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 = 0.0000-0.5774 0.5103 ( 19708 PWs) bands (ev): -61.6215 -61.6215 -61.6211 -61.6211 -61.6210 -61.6210 -61.6202 -61.6202 -33.6993 -33.6993 -33.6992 -33.6990 -33.6966 -33.6964 -33.6898 -33.6897 -32.7445 -32.7444 -32.7427 -32.7427 -32.7366 -32.7366 -32.7347 -32.7347 -32.7118 -32.7102 -32.7040 -32.7010 -32.6924 -32.6909 -32.6875 -32.6873 -6.0963 -6.0864 -6.0774 -6.0771 -6.0607 -6.0542 -6.0495 -6.0487 -5.7364 -5.7178 -5.6991 -5.6889 -5.5708 -5.5637 -5.5590 -5.5575 -5.5201 -5.5177 -5.5157 -5.5157 -4.6912 -4.6872 -4.2491 -4.2476 -3.9800 -3.9756 -3.6390 -3.6311 -3.5271 -3.5269 -3.3319 -3.3261 -3.0203 -3.0189 -3.0089 -3.0017 2.1429 2.1467 2.5114 2.5151 3.6459 3.6516 4.0913 4.0971 4.2204 4.2212 4.4578 4.4630 4.4911 4.4936 4.7761 4.7789 5.0203 5.0246 5.1155 5.1195 5.4127 5.4308 5.6268 5.6292 5.6485 5.6521 5.8829 5.8849 5.9062 5.9176 6.0347 6.0525 6.1779 6.1810 6.1977 6.2103 6.3283 6.3287 6.7996 6.8045 6.9771 6.9842 7.2396 7.2423 7.2759 7.2804 7.6270 7.6279 8.8945 8.9016 9.1594 9.1639 9.3508 9.3512 9.4809 9.4872 9.6011 9.6030 9.6739 9.6753 9.9310 9.9331 9.9606 9.9793 9.9897 9.9904 10.1145 10.1160 10.2248 10.2321 10.2564 10.2594 10.8192 10.8231 10.9881 10.9881 11.0127 11.0136 11.2630 11.2634 11.5576 11.5619 11.5725 11.5727 11.6481 11.6485 12.0722 12.0726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5267 0.4877 0.1126 0.0310 0.0147 0.0139 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 = 0.0000-0.5774-0.4082 ( 19734 PWs) bands (ev): -61.6219 -61.6219 -61.6214 -61.6214 -61.6214 -61.6214 -61.6211 -61.6211 -33.6994 -33.6994 -33.6992 -33.6992 -33.6960 -33.6960 -33.6904 -33.6904 -32.7435 -32.7435 -32.7434 -32.7434 -32.7360 -32.7360 -32.7358 -32.7358 -32.7099 -32.7099 -32.7035 -32.7035 -32.6904 -32.6904 -32.6893 -32.6893 -6.0911 -6.0911 -6.0764 -6.0764 -6.0594 -6.0594 -6.0496 -6.0496 -5.7246 -5.7246 -5.6980 -5.6980 -5.5663 -5.5663 -5.5589 -5.5589 -5.5196 -5.5196 -5.5156 -5.5156 -4.4546 -4.4546 -4.4059 -4.4059 -3.9171 -3.9171 -3.6383 -3.6383 -3.5677 -3.5677 -3.5605 -3.5605 -2.9895 -2.9895 -2.9832 -2.9832 2.3779 2.3779 2.7301 2.7301 3.5380 3.5380 3.9945 3.9945 4.5422 4.5422 4.5430 4.5430 4.9428 4.9428 4.9642 4.9642 5.0795 5.0795 5.1514 5.1514 5.3030 5.3030 5.3719 5.3719 5.3858 5.3858 5.4124 5.4124 5.6586 5.6586 5.7641 5.7641 6.3200 6.3200 6.3262 6.3262 6.3324 6.3324 6.4404 6.4404 7.0900 7.0900 7.1161 7.1161 7.4092 7.4092 7.4358 7.4358 8.7650 8.7650 8.8551 8.8551 9.5228 9.5228 9.7616 9.7616 9.7812 9.7812 9.7981 9.7981 9.8846 9.8846 9.9855 9.9855 9.9867 9.9867 10.2576 10.2576 10.4251 10.4251 10.4438 10.4438 10.5581 10.5581 10.5782 10.5782 10.5795 10.5795 10.7566 10.7566 11.7615 11.7615 11.8920 11.8920 12.0657 12.0657 12.0670 12.0670 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9712 0.9712 0.0198 0.0198 0.0182 0.0182 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 = 0.2500-0.7217 0.1021 ( 19708 PWs) bands (ev): -61.6215 -61.6215 -61.6211 -61.6211 -61.6210 -61.6210 -61.6202 -61.6202 -33.6993 -33.6993 -33.6992 -33.6990 -33.6966 -33.6964 -33.6898 -33.6897 -32.7445 -32.7444 -32.7427 -32.7427 -32.7366 -32.7366 -32.7347 -32.7347 -32.7118 -32.7102 -32.7040 -32.7010 -32.6924 -32.6909 -32.6875 -32.6873 -6.0963 -6.0864 -6.0774 -6.0771 -6.0607 -6.0542 -6.0495 -6.0487 -5.7364 -5.7178 -5.6991 -5.6889 -5.5708 -5.5637 -5.5590 -5.5575 -5.5201 -5.5177 -5.5157 -5.5157 -4.6912 -4.6872 -4.2491 -4.2476 -3.9800 -3.9756 -3.6390 -3.6311 -3.5271 -3.5269 -3.3320 -3.3261 -3.0203 -3.0189 -3.0089 -3.0017 2.1429 2.1467 2.5114 2.5151 3.6459 3.6516 4.0913 4.0971 4.2204 4.2212 4.4578 4.4630 4.4911 4.4936 4.7761 4.7789 5.0203 5.0246 5.1156 5.1195 5.4127 5.4308 5.6268 5.6292 5.6486 5.6521 5.8829 5.8849 5.9062 5.9176 6.0347 6.0525 6.1779 6.1810 6.1977 6.2103 6.3283 6.3287 6.7996 6.8045 6.9771 6.9842 7.2396 7.2423 7.2759 7.2804 7.6270 7.6279 8.8945 8.9016 9.1594 9.1639 9.3508 9.3512 9.4809 9.4872 9.6011 9.6030 9.6739 9.6753 9.9310 9.9331 9.9606 9.9793 9.9896 9.9904 10.1145 10.1160 10.2248 10.2321 10.2564 10.2594 10.8192 10.8231 10.9881 10.9881 11.0127 11.0136 11.2630 11.2634 11.5576 11.5619 11.5725 11.5727 11.6481 11.6485 12.0722 12.0726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5267 0.4876 0.1126 0.0310 0.0147 0.0139 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 = 0.2500-0.7217 0.4082 ( 19681 PWs) bands (ev): -61.6214 -61.6214 -61.6204 -61.6204 -61.6202 -61.6202 -61.6197 -61.6197 -33.6992 -33.6992 -33.6991 -33.6989 -33.6972 -33.6969 -33.6892 -33.6891 -32.7447 -32.7447 -32.7428 -32.7428 -32.7364 -32.7363 -32.7343 -32.7342 -32.7125 -32.7111 -32.7038 -32.7012 -32.6916 -32.6903 -32.6868 -32.6867 -6.0958 -6.0850 -6.0785 -6.0772 -6.0587 -6.0529 -6.0493 -6.0485 -5.7367 -5.7184 -5.6966 -5.6872 -5.5707 -5.5640 -5.5579 -5.5578 -5.5198 -5.5171 -5.5158 -5.5156 -4.8530 -4.8495 -4.1257 -4.1252 -3.9897 -3.9843 -3.5505 -3.5442 -3.4926 -3.4925 -3.3141 -3.3065 -3.0464 -3.0457 -2.9986 -2.9911 1.9406 1.9438 2.3538 2.3571 3.7408 3.7410 3.8869 3.8994 4.1660 4.1729 4.2654 4.2771 4.5355 4.5358 4.6224 4.6260 5.0000 5.0052 5.2711 5.2744 5.6037 5.6326 5.7782 5.7789 5.7868 5.7895 5.8726 5.8853 6.0007 6.0127 6.0462 6.0633 6.1119 6.1154 6.3121 6.3132 6.5411 6.5434 6.8176 6.8192 7.1156 7.1262 7.2369 7.2527 7.2881 7.2884 7.8653 7.8655 8.8662 8.8762 9.1322 9.1358 9.3058 9.3086 9.4369 9.4393 9.4577 9.4757 9.6302 9.6403 9.9157 9.9217 9.9546 9.9558 9.9939 10.0014 10.0315 10.0360 10.1301 10.1388 10.2084 10.2155 11.0715 11.0911 11.2021 11.2182 11.3501 11.3543 11.3649 11.3666 11.4269 11.4285 11.5958 11.5973 11.6179 11.6203 11.8812 11.8814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7742 0.6886 0.1647 0.1525 0.0108 0.0063 0.0007 0.0005 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 = 0.2500-0.7217-0.2041 ( 19752 PWs) bands (ev): -61.6225 -61.6225 -61.6221 -61.6221 -61.6217 -61.6217 -61.6209 -61.6209 -33.6995 -33.6994 -33.6993 -33.6990 -33.6963 -33.6960 -33.6904 -33.6903 -32.7442 -32.7442 -32.7426 -32.7425 -32.7371 -32.7370 -32.7351 -32.7350 -32.7115 -32.7082 -32.7058 -32.6998 -32.6939 -32.6910 -32.6885 -32.6880 -6.0983 -6.0853 -6.0763 -6.0761 -6.0639 -6.0563 -6.0492 -6.0487 -5.7394 -5.7091 -5.7075 -5.6886 -5.5726 -5.5616 -5.5604 -5.5576 -5.5209 -5.5176 -5.5160 -5.5155 -4.3401 -4.3367 -4.3357 -4.3230 -4.1641 -4.1620 -3.9291 -3.9183 -3.4292 -3.4211 -3.2980 -3.2964 -3.0348 -3.0275 -2.9945 -2.9932 2.3790 2.3857 2.7217 2.7278 3.4749 3.4825 3.8826 3.8923 4.6711 4.6864 4.7716 4.7748 4.7864 4.7915 4.8050 4.8070 4.8321 4.8392 5.0647 5.0715 5.1384 5.1412 5.3474 5.3527 5.5253 5.5516 5.8062 5.8104 5.8747 5.9066 6.0272 6.0355 6.1785 6.1862 6.2209 6.2220 6.4737 6.4739 6.5346 6.5544 6.9008 6.9025 7.0603 7.0648 7.1607 7.1656 7.2219 7.2294 9.1885 9.1987 9.2792 9.2807 9.2898 9.3018 9.3924 9.4144 9.6593 9.6738 9.7753 9.7885 9.8870 9.9150 9.9461 9.9467 10.0656 10.0821 10.2699 10.2898 10.2993 10.2999 10.3831 10.3855 10.7238 10.7257 10.7650 10.7661 10.9061 10.9091 11.0749 11.0801 11.3446 11.3558 11.5712 11.5726 11.6115 11.6227 11.8348 11.8376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.7832 0.2686 0.2607 0.0001 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 0.0000 the Fermi energy is 9.9325 ev ! total energy = -1195.06761404 Ry Harris-Foulkes estimate = -1195.06761404 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -648.69518435 Ry hartree contribution = 392.53041392 Ry xc contribution = -207.17896884 Ry ewald contribution = -731.72166448 Ry smearing contrib. (-TS) = -0.00221028 Ry convergence has been achieved in 17 iterations Writing output data file Cr2GaS4.save init_run : 11.36s CPU 7.02s WALL ( 1 calls) electrons : 439.02s CPU 300.77s WALL ( 1 calls) Called by init_run: wfcinit : 9.66s CPU 6.08s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 336.47s CPU 247.36s WALL ( 17 calls) sum_band : 89.88s CPU 46.58s WALL ( 17 calls) v_of_rho : 0.51s CPU 0.27s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.47s CPU 0.25s WALL ( 18 calls) newd : 12.21s CPU 6.50s WALL ( 18 calls) mix_rho : 0.30s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.12s CPU 0.62s WALL ( 455 calls) cegterg : 318.99s CPU 238.36s WALL ( 221 calls) Called by sum_band: sum_band:bec : 8.92s CPU 4.55s WALL ( 221 calls) addusdens : 2.31s CPU 1.50s WALL ( 17 calls) Called by *egterg: h_psi : 251.07s CPU 168.95s WALL ( 840 calls) s_psi : 12.79s CPU 12.57s WALL ( 840 calls) g_psi : 0.16s CPU 0.17s WALL ( 606 calls) cdiaghg : 38.44s CPU 38.56s WALL ( 827 calls) cegterg:over : 8.28s CPU 8.28s WALL ( 606 calls) cegterg:upda : 6.13s CPU 6.14s WALL ( 606 calls) cegterg:last : 2.76s CPU 2.76s WALL ( 221 calls) cdiaghg:chol : 1.56s CPU 1.64s WALL ( 827 calls) cdiaghg:inve : 1.25s CPU 1.27s WALL ( 827 calls) cdiaghg:para : 2.75s CPU 2.81s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 221.37s CPU 142.37s WALL ( 840 calls) h_psi:vnl : 29.11s CPU 26.17s WALL ( 840 calls) add_vuspsi : 14.32s CPU 13.14s WALL ( 840 calls) General routines calbec : 27.46s CPU 19.46s WALL ( 1061 calls) fft : 1.18s CPU 0.61s WALL ( 338 calls) fftw : 274.08s CPU 168.03s WALL ( 407872 calls) Parallel routines fft_scatter : 148.52s CPU 101.72s WALL ( 408210 calls) PWSCF : 7m40.35s CPU 5m19.48s WALL This run was terminated on: 21:58: 0 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=