Program PWSCF v.5.1.1 starts on 9Oct2015 at 15:39:46 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 9 3 847 449 73 Max 16 10 4 859 474 81 Sum 721 475 151 40849 22059 3717 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 558.9814 (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)= 6.254993 celldm(2)= 1.000000 celldm(3)= 2.637462 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 2.637462 ) 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 0.379152 ) 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 0.1263841), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1263841), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1263841), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1263841), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1263841), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1263841), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1263841), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1263841), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1263841), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1263841), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1263841), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1263841), 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: 40849 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 22059 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 126, 46) NL pseudopotentials 0.13 Mb ( 63, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 855) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 126, 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 119.2 secs per-process dynamical memory: 37.2 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 = 7.03E-04, avg # of iterations = 1.7 total cpu time spent up to now is 131.1 secs total energy = -322.83057958 Ry Harris-Foulkes estimate = -322.94825205 Ry estimated scf accuracy < 0.27164955 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 3.5 total cpu time spent up to now is 136.7 secs total energy = -322.83097239 Ry Harris-Foulkes estimate = -322.91432688 Ry estimated scf accuracy < 0.35494891 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 141.0 secs total energy = -322.87668551 Ry Harris-Foulkes estimate = -322.89191116 Ry estimated scf accuracy < 0.08763073 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 1.9 total cpu time spent up to now is 144.6 secs total energy = -322.88230700 Ry Harris-Foulkes estimate = -322.88297301 Ry estimated scf accuracy < 0.00485143 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 4.5 total cpu time spent up to now is 150.4 secs total energy = -322.88253780 Ry Harris-Foulkes estimate = -322.88392061 Ry estimated scf accuracy < 0.00694811 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 2.5 total cpu time spent up to now is 154.3 secs total energy = -322.88321959 Ry Harris-Foulkes estimate = -322.88342936 Ry estimated scf accuracy < 0.00100569 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 2.4 total cpu time spent up to now is 158.2 secs total energy = -322.88335932 Ry Harris-Foulkes estimate = -322.88340599 Ry estimated scf accuracy < 0.00027952 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-07, avg # of iterations = 1.2 total cpu time spent up to now is 161.7 secs total energy = -322.88338074 Ry Harris-Foulkes estimate = -322.88338129 Ry estimated scf accuracy < 0.00000402 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 166.9 secs total energy = -322.88338147 Ry Harris-Foulkes estimate = -322.88338341 Ry estimated scf accuracy < 0.00001182 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.2 total cpu time spent up to now is 170.7 secs total energy = -322.88338244 Ry Harris-Foulkes estimate = -322.88338255 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 2.9 total cpu time spent up to now is 175.0 secs total energy = -322.88338248 Ry Harris-Foulkes estimate = -322.88338254 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 178.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2783 PWs) bands (ev): -57.5306 -57.5306 -30.3540 -30.3540 -21.6822 -21.6822 -21.5290 -21.5290 -4.7052 -4.7052 -4.5905 -4.5905 -4.0757 -4.0757 -3.7720 -3.7720 -3.6115 -3.6115 -3.5866 -3.5866 -2.9284 -2.9284 2.1914 2.1914 5.6711 5.6711 6.4121 6.4121 8.0720 8.0720 8.2062 8.2062 8.9545 8.9545 9.0870 9.0870 11.1216 11.1216 12.8290 12.8290 13.0746 13.0746 13.2288 13.2288 13.4664 13.4664 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 0.1264 ( 2777 PWs) bands (ev): -57.5306 -57.5306 -30.3538 -30.3538 -21.6821 -21.6821 -21.5290 -21.5290 -4.6593 -4.6593 -4.5905 -4.5905 -4.0425 -4.0425 -3.7720 -3.7720 -3.7590 -3.7590 -3.6115 -3.6115 -2.8524 -2.8524 2.6445 2.6445 4.1661 4.1661 8.0773 8.0784 8.1529 8.1529 8.2627 8.2627 8.9427 8.9427 9.0735 9.0759 10.2842 10.2842 12.8532 12.8723 13.1165 13.1165 13.1810 13.1810 13.4383 13.4581 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 0.1283-0.0000 ( 2781 PWs) bands (ev): -57.5289 -57.5289 -30.3608 -30.3608 -21.6866 -21.6866 -21.5576 -21.5576 -4.6771 -4.6771 -4.5821 -4.5821 -4.0016 -4.0016 -3.7591 -3.7591 -3.6216 -3.6216 -3.5134 -3.5134 -2.8519 -2.8519 2.4167 2.4167 5.8908 5.8908 6.3837 6.3837 7.5547 7.5547 8.2525 8.2525 8.6189 8.6189 8.7742 8.7742 10.8585 10.8585 12.7496 12.7496 12.9833 12.9833 13.1120 13.1120 13.6591 13.6591 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 0.1264 ( 2777 PWs) bands (ev): -57.5289 -57.5289 -30.3608 -30.3608 -21.6865 -21.6865 -21.5576 -21.5576 -4.6444 -4.6441 -4.5820 -4.5820 -3.9384 -3.9382 -3.7595 -3.7595 -3.7056 -3.7049 -3.6167 -3.6167 -2.7747 -2.7744 2.8467 2.8484 4.3496 4.3523 7.5590 7.5605 8.0290 8.0352 8.2615 8.2653 8.7011 8.7139 8.7929 8.8090 10.2648 10.2739 12.3334 12.3832 12.9512 12.9806 13.2524 13.2619 13.6370 13.6423 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 0.2566-0.0000 ( 2767 PWs) bands (ev): -57.5245 -57.5245 -30.3783 -30.3783 -21.7115 -21.7115 -21.6143 -21.6143 -4.6331 -4.6331 -4.5635 -4.5635 -3.8816 -3.8816 -3.7332 -3.7332 -3.6317 -3.6317 -3.2063 -3.2063 -2.6489 -2.6489 3.0633 3.0633 6.2471 6.2471 6.2836 6.2836 6.5933 6.5933 7.7716 7.7716 8.2050 8.2050 8.5108 8.5108 10.1788 10.1788 12.7822 12.7822 13.0091 13.0091 13.1695 13.1695 14.2198 14.2198 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 0.1264 ( 2766 PWs) bands (ev): -57.5245 -57.5245 -30.3783 -30.3783 -21.7115 -21.7115 -21.6144 -21.6144 -4.6209 -4.6204 -4.5625 -4.5624 -3.8381 -3.8376 -3.7324 -3.7323 -3.6334 -3.6333 -3.3542 -3.3515 -2.5646 -2.5632 3.4310 3.4369 4.8143 4.8231 6.4089 6.4095 7.2966 7.2979 8.1893 8.1894 8.4548 8.4637 8.5826 8.5826 10.0011 10.0240 11.9528 11.9978 12.9956 13.0194 13.5234 13.5611 14.1501 14.1536 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 ( 2762 PWs) bands (ev): -57.5195 -57.5195 -30.3984 -30.3984 -21.7751 -21.7751 -21.6413 -21.6413 -4.6139 -4.6139 -4.5467 -4.5467 -3.8159 -3.8159 -3.7323 -3.7323 -3.5985 -3.5985 -2.6909 -2.6909 -2.3944 -2.3944 3.9701 3.9701 5.2661 5.2661 5.8513 5.8513 7.1257 7.1257 7.2647 7.2647 7.7248 7.7248 8.6919 8.6919 9.7190 9.7190 12.2192 12.2192 13.1496 13.1496 13.4356 13.4356 13.6768 13.6768 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 0.1264 ( 2744 PWs) bands (ev): -57.5194 -57.5194 -30.3983 -30.3983 -21.7750 -21.7750 -21.6411 -21.6411 -4.6113 -4.6109 -4.5460 -4.5456 -3.8029 -3.8026 -3.7317 -3.7316 -3.5979 -3.5977 -2.8089 -2.8023 -2.2985 -2.2930 4.2633 4.2694 5.0657 5.0661 5.5561 5.5650 6.4201 6.4521 7.7059 7.7071 8.4527 8.4663 8.7205 8.7293 9.6274 9.6380 12.3303 12.3399 12.5340 12.5803 13.4119 13.4314 14.1834 14.2082 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 ( 2736 PWs) bands (ev): -57.5162 -57.5162 -30.4113 -30.4113 -21.8269 -21.8269 -21.6468 -21.6468 -4.6118 -4.6118 -4.5400 -4.5400 -3.7856 -3.7856 -3.7438 -3.7438 -3.5572 -3.5572 -2.2718 -2.2718 -2.2054 -2.2054 4.2637 4.2637 5.0737 5.0737 5.4135 5.4135 6.9953 6.9953 7.4504 7.4504 7.9574 7.9574 8.7577 8.7577 9.3773 9.3773 10.5244 10.5244 13.4993 13.4993 13.9446 13.9446 14.2003 14.2004 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 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1264 ( 2745 PWs) bands (ev): -57.5162 -57.5162 -30.4114 -30.4114 -21.8270 -21.8270 -21.6468 -21.6468 -4.6116 -4.6111 -4.5401 -4.5396 -3.7827 -3.7825 -3.7435 -3.7432 -3.5571 -3.5569 -2.3896 -2.3731 -2.1046 -2.0889 4.3537 4.3561 5.0610 5.1067 5.4402 5.5490 6.2225 6.2923 7.4368 7.4380 8.6359 8.6661 8.7851 8.8155 9.4533 9.4650 10.4998 10.5243 13.4264 13.4826 13.9576 13.9662 14.2811 14.3827 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 0.0865 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2761 PWs) bands (ev): -57.5258 -57.5258 -30.3734 -30.3725 -21.7002 -21.6990 -21.6041 -21.5994 -4.6423 -4.6417 -4.5688 -4.5688 -3.9105 -3.9074 -3.7387 -3.7386 -3.6337 -3.6336 -3.3203 -3.3121 -2.7125 -2.7112 2.8514 2.8579 6.2875 6.2966 6.3265 6.3399 6.7331 6.7772 7.8495 7.8938 8.2677 8.4061 8.4438 8.5589 10.3651 10.4471 12.5819 12.8263 12.8346 12.8989 13.1730 13.2813 13.9505 14.1094 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 0.9995 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1264 ( 2756 PWs) bands (ev): -57.5258 -57.5258 -30.3734 -30.3724 -21.7001 -21.6989 -21.6041 -21.5994 -4.6248 -4.6243 -4.5684 -4.5684 -3.8550 -3.8530 -3.7369 -3.7368 -3.6384 -3.6380 -3.4806 -3.4711 -2.6304 -2.6290 3.2411 3.2473 4.6797 4.6908 6.7414 6.7830 7.6290 7.6807 8.0048 8.0535 8.2968 8.4252 8.7435 8.8097 10.1200 10.1885 11.9348 11.9800 12.8967 12.9670 13.2875 13.5078 13.9671 14.1655 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 ( 2763 PWs) bands (ev): -57.5211 -57.5211 -30.3930 -30.3906 -21.7450 -21.7418 -21.6469 -21.6413 -4.6120 -4.6115 -4.5516 -4.5515 -3.8387 -3.8355 -3.7198 -3.7196 -3.6273 -3.6271 -2.8931 -2.8631 -2.4817 -2.4779 3.6455 3.6687 5.7341 5.7387 6.1485 6.1629 6.9404 6.9518 7.0108 7.0383 8.0075 8.0331 8.2871 8.3703 9.8651 10.0159 12.6835 12.9436 13.0601 13.1887 13.3598 13.5140 13.9179 13.9272 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 0.1264 ( 2755 PWs) bands (ev): -57.5211 -57.5211 -30.3929 -30.3905 -21.7450 -21.7417 -21.6468 -21.6413 -4.6066 -4.6061 -4.5510 -4.5509 -3.8184 -3.8172 -3.7175 -3.7173 -3.6270 -3.6268 -3.0149 -2.9827 -2.3892 -2.3848 3.9719 3.9887 5.1578 5.1853 5.7846 5.7931 6.7137 6.7323 7.6386 7.6723 8.2173 8.3847 8.6144 8.6502 9.8407 9.9866 11.9747 12.0533 13.2202 13.2807 13.5103 13.6080 13.9675 14.0562 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 ( 2745 PWs) bands (ev): -57.5169 -57.5169 -30.4101 -30.4064 -21.8080 -21.7970 -21.6598 -21.6576 -4.6016 -4.6013 -4.5393 -4.5392 -3.7982 -3.7957 -3.7296 -3.7293 -3.5892 -3.5889 -2.4119 -2.3550 -2.2538 -2.2474 4.4197 4.4549 5.0424 5.0628 5.6300 5.6307 6.7487 6.7667 7.5361 7.5734 7.6892 7.7051 8.1263 8.2542 9.7974 9.9424 11.2831 11.3241 13.2744 13.4166 13.6064 13.7041 14.0893 14.1305 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 0.1264 ( 2753 PWs) bands (ev): -57.5170 -57.5170 -30.4102 -30.4065 -21.8081 -21.7971 -21.6599 -21.6576 -4.6007 -4.6002 -4.5392 -4.5389 -3.7925 -3.7918 -3.7288 -3.7286 -3.5888 -3.5885 -2.5212 -2.4641 -2.1508 -2.1398 4.6361 4.6533 5.0313 5.0482 5.5276 5.5860 6.1028 6.1549 7.4177 7.4387 8.0222 8.1695 8.6226 8.6423 9.7926 9.9561 11.3988 11.4345 12.6996 12.7982 13.8083 13.9045 14.0820 14.1305 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 ( 2746 PWs) bands (ev): -57.5153 -57.5153 -30.4169 -30.4127 -21.8349 -21.8211 -21.6626 -21.6615 -4.6005 -4.6002 -4.5356 -4.5355 -3.7810 -3.7788 -3.7388 -3.7384 -3.5701 -3.5699 -2.1958 -2.1634 -2.1433 -2.1125 4.3586 4.3926 5.1745 5.2361 5.3637 5.3647 6.8156 6.8545 7.3401 7.3678 7.8890 8.0234 8.6257 8.6828 9.1186 9.1757 10.5206 10.7161 13.6269 13.8062 13.9326 14.0552 14.2955 14.3189 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 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1264 ( 2742 PWs) bands (ev): -57.5153 -57.5153 -30.4169 -30.4127 -21.8349 -21.8210 -21.6626 -21.6614 -4.6004 -4.6000 -4.5357 -4.5353 -3.7788 -3.7781 -3.7386 -3.7383 -3.5700 -3.5697 -2.3024 -2.2347 -2.0475 -2.0280 4.4268 4.4654 5.1585 5.2090 5.4650 5.5716 6.2430 6.2965 7.2269 7.2540 7.9431 8.1052 9.0860 9.0972 9.5285 9.5986 10.3338 10.4799 13.4610 13.5797 13.8269 13.9311 14.0009 14.3306 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 0.2909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2763 PWs) bands (ev): -57.5173 -57.5173 -30.4097 -30.4045 -21.7911 -21.7745 -21.6750 -21.6732 -4.5918 -4.5912 -4.5379 -4.5378 -3.8072 -3.8037 -3.7104 -3.7099 -3.6201 -3.6197 -2.4702 -2.3922 -2.2706 -2.2613 4.4286 4.5050 5.2456 5.2914 5.8822 5.8965 6.4017 6.4080 7.3391 7.5385 7.6507 7.7142 7.8245 7.8443 9.9379 10.1181 12.4110 12.4351 13.0122 13.2179 13.3342 13.4187 13.5566 13.6637 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 0.1264 ( 2766 PWs) bands (ev): -57.5173 -57.5173 -30.4097 -30.4045 -21.7911 -21.7745 -21.6751 -21.6732 -4.5903 -4.5898 -4.5378 -4.5377 -3.8006 -3.7995 -3.7092 -3.7090 -3.6195 -3.6193 -2.5777 -2.5001 -2.1685 -2.1589 4.7130 4.7705 5.2587 5.2861 5.5985 5.6378 5.9691 5.9757 7.3089 7.3992 7.5881 7.6493 8.6229 8.6453 10.0083 10.2016 12.1120 12.2525 12.5630 12.6385 13.1932 13.3701 14.0935 14.1784 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 ( 2751 PWs) bands (ev): -57.5148 -57.5148 -30.4204 -30.4135 -21.8243 -21.7952 -21.6941 -21.6897 -4.5834 -4.5828 -4.5260 -4.5259 -3.7799 -3.7763 -3.7156 -3.7153 -3.6162 -3.6159 -2.1555 -2.1196 -2.1016 -2.0315 4.8416 4.8606 5.2452 5.3078 5.3783 5.3856 6.5833 6.6191 6.7757 6.9670 7.2866 7.3528 8.6911 8.7038 10.0825 10.1277 10.8894 11.0313 12.6239 12.6349 13.2613 13.3987 13.6373 13.6445 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 0.1264 ( 2745 PWs) bands (ev): -57.5147 -57.5147 -30.4204 -30.4135 -21.8242 -21.7952 -21.6941 -21.6897 -4.5833 -4.5829 -4.5261 -4.5259 -3.7777 -3.7767 -3.7155 -3.7153 -3.6161 -3.6158 -2.2589 -2.1517 -2.0060 -1.9873 4.9133 4.9564 5.2823 5.3015 5.4726 5.5492 6.1210 6.1618 6.7798 7.0190 7.1047 7.2010 9.1769 9.2024 10.2849 10.4342 10.8195 10.9299 12.3714 12.4754 12.9999 13.1048 14.0231 14.1096 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 0.9218 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): -57.5139 -57.5139 -30.4244 -30.4161 -21.8269 -21.7830 -21.7200 -21.7053 -4.5768 -4.5760 -4.5167 -4.5165 -3.7684 -3.7642 -3.6955 -3.6954 -3.6507 -3.6504 -2.0601 -2.0534 -2.0377 -1.9000 5.2105 5.2320 5.2808 5.3256 5.3794 5.5079 5.9082 6.1452 6.8044 6.8385 6.9342 6.9987 9.8440 9.8582 10.1539 10.3252 10.4581 10.6947 11.2349 11.5702 12.8555 12.9513 13.3832 13.4026 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 0.6706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1264 ( 2766 PWs) bands (ev): -57.5139 -57.5139 -30.4246 -30.4164 -21.8272 -21.7833 -21.7202 -21.7054 -4.5770 -4.5767 -4.5168 -4.5166 -3.7673 -3.7662 -3.6956 -3.6955 -3.6508 -3.6505 -2.1525 -2.0346 -1.9429 -1.9141 5.1776 5.1934 5.3276 5.3677 5.5827 5.7160 5.9589 6.2139 6.3575 6.3995 6.8242 6.8908 10.2253 10.4135 10.4411 10.4495 10.6693 10.8830 10.9093 11.1504 12.9393 12.9580 13.6690 14.0141 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 0.9818 0.8764 0.7926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4678 ev ! total energy = -322.88338251 Ry Harris-Foulkes estimate = -322.88338252 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.14136596 Ry hartree contribution = 63.70764575 Ry xc contribution = -97.20975691 Ry ewald contribution = -204.23979065 Ry smearing contrib. (-TS) = -0.00011474 Ry convergence has been achieved in 12 iterations Writing output data file TaInS2.save init_run : 5.05s CPU 23.84s WALL ( 1 calls) electrons : 55.68s CPU 59.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 3.89s WALL ( 1 calls) potinit : 0.76s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 44.58s CPU 45.63s WALL ( 13 calls) sum_band : 7.77s CPU 8.14s WALL ( 13 calls) v_of_rho : 0.49s CPU 1.63s WALL ( 13 calls) v_h : 0.11s CPU 0.13s WALL ( 13 calls) v_xc : 0.37s CPU 1.04s WALL ( 13 calls) newd : 2.91s CPU 3.45s WALL ( 13 calls) mix_rho : 0.27s CPU 1.49s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.18s WALL ( 648 calls) cegterg : 42.27s CPU 42.94s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.12s WALL ( 312 calls) addusdens : 0.90s CPU 0.91s WALL ( 13 calls) Called by *egterg: h_psi : 23.55s CPU 24.84s WALL ( 1164 calls) s_psi : 3.26s CPU 3.28s WALL ( 1164 calls) g_psi : 0.04s CPU 0.14s WALL ( 828 calls) cdiaghg : 9.49s CPU 10.98s WALL ( 1116 calls) cegterg:over : 2.87s CPU 2.63s WALL ( 828 calls) cegterg:upda : 0.19s CPU 0.43s WALL ( 828 calls) cegterg:last : 0.12s CPU 0.23s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 17.53s CPU 17.98s WALL ( 1164 calls) h_psi:vnl : 6.00s CPU 6.81s WALL ( 1164 calls) add_vuspsi : 2.00s CPU 2.40s WALL ( 1164 calls) General routines calbec : 5.58s CPU 5.71s WALL ( 1476 calls) fft : 1.10s CPU 2.74s WALL ( 397 calls) ffts : 0.05s CPU 0.17s WALL ( 104 calls) fftw : 20.63s CPU 20.71s WALL ( 164168 calls) interpolate : 0.24s CPU 0.36s WALL ( 104 calls) Parallel routines fft_scatter : 15.31s CPU 15.02s WALL ( 164669 calls) PWSCF : 1m19.02s CPU 3m 2.72s WALL This run was terminated on: 15:42:44 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=