Program PWSCF v.5.1.1 starts on 9Oct2015 at 14:58:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 10 3 845 449 73 Max 16 11 4 858 467 81 Sum 733 499 151 40811 22023 3727 bravais-lattice index = 14 lattice parameter (alat) = 6.3117 a.u. unit-cell volume = 558.7286 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.311685 celldm(2)= 1.000000 celldm(3)= 2.565868 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.565868 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389732 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) In 13.00 114.81800 In( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1299105), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1299105), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1299105), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1299105), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1299105), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1299105), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1299105), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1299105), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1299105), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1299105), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1299105), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1299105), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 40811 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 22023 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 112, 46) NL pseudopotentials 0.12 Mb ( 56, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 849) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 112, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 37.99618, renormalised to 38.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 244.1 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 1.8 total cpu time spent up to now is 436.8 secs total energy = -322.83701702 Ry Harris-Foulkes estimate = -322.94455478 Ry estimated scf accuracy < 0.25128625 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 442.3 secs total energy = -322.83975548 Ry Harris-Foulkes estimate = -322.90420938 Ry estimated scf accuracy < 0.25615494 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.6 total cpu time spent up to now is 446.5 secs total energy = -322.87695854 Ry Harris-Foulkes estimate = -322.89111178 Ry estimated scf accuracy < 0.07915944 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 511.1 secs total energy = -322.88157133 Ry Harris-Foulkes estimate = -322.88263512 Ry estimated scf accuracy < 0.00596755 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 4.1 total cpu time spent up to now is 737.7 secs total energy = -322.88175018 Ry Harris-Foulkes estimate = -322.88364535 Ry estimated scf accuracy < 0.00823251 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.6 total cpu time spent up to now is 976.9 secs total energy = -322.88280868 Ry Harris-Foulkes estimate = -322.88301161 Ry estimated scf accuracy < 0.00105441 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 2.5 total cpu time spent up to now is 1160.5 secs total energy = -322.88294054 Ry Harris-Foulkes estimate = -322.88294329 Ry estimated scf accuracy < 0.00002424 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 3.2 total cpu time spent up to now is 1191.2 secs total energy = -322.88294404 Ry Harris-Foulkes estimate = -322.88294516 Ry estimated scf accuracy < 0.00000523 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1195.2 secs total energy = -322.88294506 Ry Harris-Foulkes estimate = -322.88294553 Ry estimated scf accuracy < 0.00000370 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1198.6 secs total energy = -322.88294520 Ry Harris-Foulkes estimate = -322.88294526 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1202.8 secs total energy = -322.88294525 Ry Harris-Foulkes estimate = -322.88294525 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1207.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2795 PWs) bands (ev): -57.5158 -57.5158 -30.3463 -30.3463 -21.6734 -21.6734 -21.5345 -21.5345 -4.7219 -4.7219 -4.5528 -4.5528 -4.0860 -4.0860 -3.7313 -3.7313 -3.5860 -3.5860 -3.5452 -3.5452 -2.9187 -2.9187 2.2057 2.2057 5.8906 5.8906 6.4624 6.4624 7.8995 7.8995 8.0216 8.0216 8.7876 8.7876 8.9165 8.9165 11.3096 11.3096 12.8271 12.8271 13.0800 13.0800 13.1673 13.1673 13.4037 13.4037 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 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 0.1299 ( 2776 PWs) bands (ev): -57.5158 -57.5158 -30.3461 -30.3461 -21.6731 -21.6731 -21.5344 -21.5344 -4.6591 -4.6591 -4.5528 -4.5528 -4.0670 -4.0670 -3.7498 -3.7498 -3.7313 -3.7313 -3.5859 -3.5859 -2.8137 -2.8137 2.6976 2.6976 4.2192 4.2192 7.9064 7.9078 8.0209 8.0209 8.4156 8.4156 8.7767 8.7767 8.8993 8.9023 10.5051 10.5051 12.8549 12.8823 13.1054 13.1054 13.1475 13.1475 13.3690 13.3973 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2779 PWs) bands (ev): -57.5143 -57.5143 -30.3525 -30.3525 -21.6772 -21.6772 -21.5608 -21.5608 -4.6884 -4.6884 -4.5451 -4.5451 -4.0187 -4.0187 -3.7193 -3.7193 -3.5953 -3.5953 -3.4769 -3.4769 -2.8483 -2.8483 2.4243 2.4243 6.1015 6.1015 6.4217 6.4217 7.3996 7.3996 8.0708 8.0708 8.4847 8.4847 8.6190 8.6190 10.9812 10.9812 12.7832 12.7832 12.9967 12.9967 13.1459 13.1459 13.6038 13.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1299 ( 2770 PWs) bands (ev): -57.5142 -57.5142 -30.3524 -30.3524 -21.6772 -21.6772 -21.5608 -21.5608 -4.6423 -4.6419 -4.5450 -4.5450 -3.9628 -3.9627 -3.7208 -3.7207 -3.7027 -3.7019 -3.5911 -3.5911 -2.7420 -2.7417 2.8926 2.8944 4.3884 4.3913 7.4064 7.4070 8.0627 8.0708 8.1252 8.1297 8.5706 8.5813 8.7518 8.7648 10.4384 10.4512 12.4104 12.4684 12.9619 12.9980 13.2068 13.2161 13.5752 13.5753 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2753 PWs) bands (ev): -57.5103 -57.5103 -30.3683 -30.3683 -21.7007 -21.7007 -21.6128 -21.6128 -4.6323 -4.6323 -4.5289 -4.5289 -3.8973 -3.8973 -3.6964 -3.6964 -3.6042 -3.6042 -3.1989 -3.1989 -2.6628 -2.6628 3.0477 3.0477 6.2308 6.2308 6.2633 6.2633 6.7190 6.7190 7.7163 7.7163 8.0646 8.0646 8.3301 8.3301 10.2329 10.2329 12.8275 12.8275 13.0290 13.0290 13.2697 13.2697 14.1850 14.1850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1299 ( 2754 PWs) bands (ev): -57.5103 -57.5103 -30.3683 -30.3683 -21.7008 -21.7008 -21.6128 -21.6128 -4.6133 -4.6125 -4.5284 -4.5283 -3.8441 -3.8436 -3.6962 -3.6961 -3.6070 -3.6070 -3.3908 -3.3875 -2.5489 -2.5471 3.4509 3.4574 4.8159 4.8252 6.3023 6.3027 7.2815 7.2826 8.0455 8.0474 8.3267 8.3331 8.6691 8.6753 10.0826 10.1098 12.0957 12.1460 12.9880 13.0154 13.5105 13.5471 14.1017 14.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2752 PWs) bands (ev): -57.5059 -57.5059 -30.3866 -30.3866 -21.7610 -21.7610 -21.6364 -21.6364 -4.6012 -4.6012 -4.5158 -4.5158 -3.8238 -3.8238 -3.6979 -3.6979 -3.5733 -3.5733 -2.7238 -2.7238 -2.4326 -2.4326 3.9079 3.9079 5.2143 5.2143 5.8542 5.8542 7.1408 7.1408 7.3982 7.3982 7.6020 7.6020 8.5235 8.5235 9.7614 9.7614 12.2381 12.2381 13.1693 13.1693 13.4268 13.4268 13.7614 13.7614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1299 ( 2734 PWs) bands (ev): -57.5059 -57.5059 -30.3865 -30.3865 -21.7609 -21.7609 -21.6363 -21.6363 -4.5964 -4.5955 -4.5153 -4.5150 -3.8050 -3.8047 -3.6977 -3.6975 -3.5728 -3.5726 -2.8802 -2.8722 -2.3058 -2.2994 4.2287 4.2351 5.0383 5.0387 5.4982 5.5065 6.4287 6.4583 7.5766 7.5772 8.5221 8.5239 8.6487 8.6737 9.6866 9.6997 12.3713 12.3775 12.6432 12.6895 13.3562 13.3799 14.2071 14.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2740 PWs) bands (ev): -57.5030 -57.5030 -30.3985 -30.3985 -21.8097 -21.8097 -21.6411 -21.6411 -4.5925 -4.5925 -4.5105 -4.5105 -3.7906 -3.7906 -3.7099 -3.7099 -3.5357 -3.5357 -2.3335 -2.3335 -2.2636 -2.2636 4.2232 4.2232 4.9806 4.9806 5.4373 5.4373 6.9940 6.9940 7.3324 7.3324 8.0783 8.0783 8.6062 8.6062 9.4488 9.4488 10.6207 10.6207 13.5285 13.5285 13.8652 13.8652 14.2050 14.2050 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 0.0640 0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1299 ( 2750 PWs) bands (ev): -57.5030 -57.5030 -30.3986 -30.3986 -21.8098 -21.8098 -21.6412 -21.6412 -4.5919 -4.5910 -4.5106 -4.5101 -3.7850 -3.7849 -3.7099 -3.7096 -3.5355 -3.5352 -2.4869 -2.4697 -2.1296 -2.1133 4.3292 4.3315 5.0227 5.0746 5.3839 5.4977 6.2001 6.2677 7.3141 7.3150 8.6119 8.6342 8.8144 8.8358 9.5168 9.5292 10.6579 10.6836 13.4760 13.5242 13.8588 13.8903 14.3133 14.4224 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 0.0044 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2753 PWs) bands (ev): -57.5115 -57.5115 -30.3639 -30.3630 -21.6900 -21.6888 -21.6039 -21.5991 -4.6457 -4.6449 -4.5330 -4.5330 -3.9284 -3.9247 -3.7010 -3.7010 -3.6062 -3.6061 -3.3025 -3.2946 -2.7208 -2.7194 2.8438 2.8508 6.3421 6.3462 6.4888 6.4947 6.6097 6.6591 7.7488 7.7916 8.0984 8.2329 8.3235 8.4338 10.4264 10.5081 12.6280 12.8411 12.8710 12.9549 13.2374 13.3724 13.9381 14.1024 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 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1299 ( 2764 PWs) bands (ev): -57.5115 -57.5115 -30.3640 -30.3631 -21.6901 -21.6889 -21.6039 -21.5991 -4.6197 -4.6190 -4.5329 -4.5328 -3.8646 -3.8618 -3.7003 -3.7002 -3.6144 -3.6135 -3.5043 -3.4955 -2.6093 -2.6077 3.2702 3.2772 4.6926 4.7036 6.6184 6.6609 7.5897 7.6508 7.9527 8.0125 8.1408 8.2503 8.7911 8.8335 10.2182 10.2912 12.0689 12.1109 12.9050 12.9688 13.2632 13.4739 13.9319 14.1229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2745 PWs) bands (ev): -57.5073 -57.5073 -30.3818 -30.3793 -21.7330 -21.7294 -21.6420 -21.6367 -4.6059 -4.6050 -4.5179 -4.5179 -3.8473 -3.8430 -3.6869 -3.6867 -3.5996 -3.5994 -2.9125 -2.8825 -2.5113 -2.5075 3.6018 3.6263 5.6564 5.6616 6.1455 6.1604 6.9150 6.9243 7.1554 7.1802 7.9042 7.9503 8.1670 8.2282 9.8841 10.0277 12.7339 12.9734 13.0895 13.2327 13.3849 13.5201 13.9154 13.9408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1299 ( 2751 PWs) bands (ev): -57.5073 -57.5073 -30.3818 -30.3794 -21.7330 -21.7294 -21.6421 -21.6367 -4.5969 -4.5960 -4.5176 -4.5175 -3.8186 -3.8169 -3.6855 -3.6853 -3.5997 -3.5994 -3.0743 -3.0415 -2.3883 -2.3836 3.9609 3.9796 5.1332 5.1586 5.7066 5.7156 6.6737 6.6921 7.5976 7.6303 8.1004 8.2478 8.7267 8.7537 9.8738 10.0156 12.1096 12.1976 13.1836 13.2366 13.5034 13.6066 13.9531 14.0331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2741 PWs) bands (ev): -57.5037 -57.5037 -30.3975 -30.3938 -21.7928 -21.7813 -21.6531 -21.6511 -4.5880 -4.5872 -4.5076 -4.5076 -3.8024 -3.7987 -3.6970 -3.6968 -3.5647 -3.5645 -2.4661 -2.4087 -2.3065 -2.3002 4.3389 4.3763 4.9872 5.0092 5.6349 5.6358 6.7201 6.7375 7.5007 7.5163 7.7530 7.7779 8.0894 8.1873 9.8133 9.9524 11.3323 11.3773 13.3167 13.4553 13.6288 13.7546 14.0021 14.0698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1299 ( 2756 PWs) bands (ev): -57.5037 -57.5037 -30.3977 -30.3939 -21.7928 -21.7814 -21.6532 -21.6512 -4.5860 -4.5851 -4.5076 -4.5073 -3.7928 -3.7917 -3.6967 -3.6965 -3.5643 -3.5641 -2.6109 -2.5528 -2.1714 -2.1598 4.5786 4.5987 4.9987 5.0170 5.4805 5.5363 6.0824 6.1293 7.3371 7.3562 7.9317 8.0796 8.7756 8.7925 9.8148 9.9759 11.4799 11.5200 12.7801 12.8807 13.7806 13.8613 14.0029 14.0584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2752 PWs) bands (ev): -57.5023 -57.5023 -30.4039 -30.3996 -21.8182 -21.8037 -21.6555 -21.6546 -4.5841 -4.5834 -4.5045 -4.5045 -3.7858 -3.7824 -3.7050 -3.7048 -3.5471 -3.5469 -2.2646 -2.2271 -2.2082 -2.1817 4.3294 4.3609 5.0694 5.1258 5.3726 5.3740 6.7840 6.8223 7.2827 7.3073 7.8094 7.9438 8.6858 8.7435 9.2362 9.2902 10.5827 10.7772 13.5761 13.7808 13.9455 14.0921 14.2560 14.3145 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 0.5282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1299 ( 2748 PWs) bands (ev): -57.5022 -57.5022 -30.4038 -30.3996 -21.8181 -21.8037 -21.6554 -21.6546 -4.5836 -4.5828 -4.5046 -4.5042 -3.7812 -3.7802 -3.7049 -3.7047 -3.5469 -3.5466 -2.4068 -2.3376 -2.0777 -2.0587 4.4093 4.4467 5.1287 5.2010 5.3727 5.4945 6.1926 6.2454 7.1422 7.1694 7.8550 8.0162 9.1913 9.2062 9.6249 9.7069 10.4629 10.5987 13.4441 13.5801 13.8149 13.9018 13.9786 14.3171 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 0.9999 0.2566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2755 PWs) bands (ev): -57.5040 -57.5040 -30.3972 -30.3920 -21.7776 -21.7601 -21.6669 -21.6655 -4.5831 -4.5819 -4.5039 -4.5038 -3.8094 -3.8043 -3.6801 -3.6798 -3.5929 -3.5924 -2.5211 -2.4424 -2.3212 -2.3121 4.3397 4.4160 5.1921 5.2372 5.8562 5.8694 6.3915 6.3970 7.2687 7.4963 7.6418 7.7408 7.9049 7.9096 9.9286 10.1069 12.4257 12.4330 13.0442 13.2398 13.3405 13.4466 13.5992 13.7233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1299 ( 2756 PWs) bands (ev): -57.5040 -57.5040 -30.3972 -30.3920 -21.7776 -21.7601 -21.6669 -21.6655 -4.5801 -4.5794 -4.5039 -4.5037 -3.7984 -3.7968 -3.6794 -3.6791 -3.5924 -3.5921 -2.6642 -2.5852 -2.1873 -2.1774 4.6482 4.7096 5.2134 5.2450 5.5463 5.5845 5.9310 5.9384 7.2508 7.3659 7.5426 7.5755 8.7778 8.8011 10.0080 10.2019 12.1920 12.3271 12.6045 12.6997 13.1925 13.3738 14.0077 14.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2745 PWs) bands (ev): -57.5017 -57.5017 -30.4072 -30.4001 -21.8093 -21.7793 -21.6847 -21.6798 -4.5726 -4.5714 -4.4928 -4.4926 -3.7843 -3.7791 -3.6826 -3.6823 -3.5883 -3.5879 -2.2283 -2.1863 -2.1702 -2.1048 4.7957 4.7999 5.1480 5.1925 5.3631 5.3701 6.5610 6.6035 6.7227 6.9095 7.2662 7.3314 8.8088 8.8203 10.1108 10.1620 10.9398 11.0789 12.6046 12.6194 13.2383 13.3727 13.6756 13.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1299 ( 2751 PWs) bands (ev): -57.5018 -57.5018 -30.4072 -30.4002 -21.8093 -21.7793 -21.6848 -21.6799 -4.5720 -4.5714 -4.4928 -4.4926 -3.7801 -3.7786 -3.6825 -3.6824 -3.5881 -3.5878 -2.3669 -2.2563 -2.0402 -2.0227 4.8840 4.9218 5.2454 5.2751 5.3812 5.4471 6.0709 6.1084 6.7247 6.9689 7.0651 7.1628 9.3195 9.3498 10.3089 10.4762 10.9112 11.0139 12.3768 12.4838 13.0127 13.1068 13.9434 14.0870 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2736 PWs) bands (ev): -57.5010 -57.5010 -30.4108 -30.4025 -21.8127 -21.7679 -21.7086 -21.6935 -4.5668 -4.5655 -4.4839 -4.4836 -3.7756 -3.7698 -3.6632 -3.6632 -3.6170 -3.6166 -2.1328 -2.1262 -2.1209 -1.9814 5.1918 5.2137 5.2352 5.2421 5.2883 5.3578 5.8734 6.1142 6.7875 6.8207 6.9385 7.0042 9.9455 9.9656 10.1781 10.3520 10.5136 10.7455 11.2711 11.6105 12.7500 12.7988 13.4654 13.4945 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 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1299 ( 2760 PWs) bands (ev): -57.5010 -57.5010 -30.4110 -30.4027 -21.8128 -21.7680 -21.7088 -21.6937 -4.5666 -4.5662 -4.4839 -4.4836 -3.7729 -3.7713 -3.6633 -3.6632 -3.6170 -3.6166 -2.2682 -2.1411 -1.9835 -1.9607 5.1534 5.1683 5.2967 5.3369 5.4523 5.5799 5.9325 6.1936 6.2982 6.3377 6.8099 6.8799 10.2586 10.4451 10.6109 10.6111 10.7543 10.9069 10.9864 11.1748 12.7901 12.7986 13.7776 14.1273 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 0.1235 0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5842 ev ! total energy = -322.88294525 Ry Harris-Foulkes estimate = -322.88294525 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.32956333 Ry hartree contribution = 63.30224903 Ry xc contribution = -97.22254806 Ry ewald contribution = -204.63301038 Ry smearing contrib. (-TS) = -0.00007251 Ry convergence has been achieved in 12 iterations Writing output data file TaInS2.save init_run : 80.27s CPU 142.67s WALL ( 1 calls) electrons : 953.31s CPU 963.93s WALL ( 1 calls) Called by init_run: wfcinit : 65.90s CPU 79.39s WALL ( 1 calls) potinit : 2.73s CPU 7.63s WALL ( 1 calls) Called by electrons: c_bands : 756.39s CPU 760.69s WALL ( 13 calls) sum_band : 188.66s CPU 189.89s WALL ( 13 calls) v_of_rho : 1.29s CPU 3.80s WALL ( 13 calls) v_h : 0.11s CPU 0.17s WALL ( 13 calls) v_xc : 1.17s CPU 2.88s WALL ( 13 calls) newd : 4.35s CPU 5.57s WALL ( 13 calls) mix_rho : 0.43s CPU 2.83s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 648 calls) cegterg : 736.31s CPU 739.62s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.12s WALL ( 312 calls) addusdens : 1.68s CPU 1.69s WALL ( 13 calls) Called by *egterg: h_psi : 597.48s CPU 608.09s WALL ( 1165 calls) s_psi : 3.15s CPU 3.73s WALL ( 1165 calls) g_psi : 0.02s CPU 0.03s WALL ( 829 calls) cdiaghg : 48.34s CPU 52.95s WALL ( 1117 calls) cegterg:over : 71.95s CPU 71.98s WALL ( 829 calls) cegterg:upda : 0.20s CPU 0.55s WALL ( 829 calls) cegterg:last : 0.09s CPU 0.21s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 557.15s CPU 564.26s WALL ( 1165 calls) h_psi:vnl : 40.32s CPU 43.80s WALL ( 1165 calls) add_vuspsi : 1.92s CPU 2.52s WALL ( 1165 calls) General routines calbec : 53.28s CPU 56.01s WALL ( 1477 calls) fft : 3.97s CPU 7.07s WALL ( 397 calls) ffts : 0.99s CPU 1.01s WALL ( 104 calls) fftw : 725.75s CPU 732.99s WALL ( 165168 calls) interpolate : 1.88s CPU 2.22s WALL ( 104 calls) Parallel routines fft_scatter : 724.86s CPU 729.03s WALL ( 165669 calls) PWSCF : 17m29.69s CPU 20m12.12s WALL This run was terminated on: 15:18:51 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=