Program PWSCF v.5.1.1 starts on 9Oct2015 at 14:40:45 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 11 3 955 580 91 Max 16 12 4 974 598 106 Sum 757 559 163 46387 28247 4657 bravais-lattice index = 14 lattice parameter (alat) = 6.4440 a.u. unit-cell volume = 629.2843 (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 = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.443966 celldm(2)= 1.000000 celldm(3)= 2.715543 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 2.715543 ) 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 0.368251 ) PseudoPot. # 1 for Nb read from file: /home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 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 0.1227502), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1227502), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1227502), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1227502), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1227502), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1227502), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1227502), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1227502), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1227502), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1227502), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1227502), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1227502), 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: 46387 G-vectors FFT dimensions: ( 36, 36, 96) Smooth grid: 28247 G-vectors FFT dimensions: ( 30, 30, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 158, 46) NL pseudopotentials 0.10 Mb ( 79, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 972) G-vector shells 0.00 Mb ( 419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 158, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.12 Mb ( 82, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99559, renormalised to 38.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 56.0 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 63.7 secs total energy = -295.98701763 Ry Harris-Foulkes estimate = -296.34066075 Ry estimated scf accuracy < 0.73615355 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 4.4 total cpu time spent up to now is 69.2 secs total energy = -295.89995514 Ry Harris-Foulkes estimate = -296.55546788 Ry estimated scf accuracy < 4.05965634 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 3.6 total cpu time spent up to now is 73.7 secs total energy = -296.21951737 Ry Harris-Foulkes estimate = -296.24596478 Ry estimated scf accuracy < 0.08316529 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 78.9 secs total energy = -296.24060437 Ry Harris-Foulkes estimate = -296.25118381 Ry estimated scf accuracy < 0.08300241 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 81.9 secs total energy = -296.24015495 Ry Harris-Foulkes estimate = -296.24333727 Ry estimated scf accuracy < 0.01681083 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 4.2 total cpu time spent up to now is 86.2 secs total energy = -296.24182352 Ry Harris-Foulkes estimate = -296.24187821 Ry estimated scf accuracy < 0.00023571 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 5.4 total cpu time spent up to now is 92.0 secs total energy = -296.24192039 Ry Harris-Foulkes estimate = -296.24192274 Ry estimated scf accuracy < 0.00004189 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.8 total cpu time spent up to now is 95.3 secs total energy = -296.24192366 Ry Harris-Foulkes estimate = -296.24192657 Ry estimated scf accuracy < 0.00001848 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 1.4 total cpu time spent up to now is 98.4 secs total energy = -296.24192600 Ry Harris-Foulkes estimate = -296.24192666 Ry estimated scf accuracy < 0.00000543 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.2 total cpu time spent up to now is 101.4 secs total energy = -296.24192630 Ry Harris-Foulkes estimate = -296.24192632 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 106.0 secs total energy = -296.24192636 Ry Harris-Foulkes estimate = -296.24192638 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 1.4 total cpu time spent up to now is 109.1 secs total energy = -296.24192637 Ry Harris-Foulkes estimate = -296.24192638 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.5 secs total energy = -296.24192637 Ry Harris-Foulkes estimate = -296.24192638 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3501 PWs) bands (ev): -45.2618 -45.2618 -22.7772 -22.7772 -20.7292 -20.7292 -20.6060 -20.6060 -5.4826 -5.4826 -5.4810 -5.4810 -4.6830 -4.6830 -4.6506 -4.6506 -4.5483 -4.5483 -4.5215 -4.5215 -3.5908 -3.5908 2.0886 2.0886 4.9044 4.9044 6.4527 6.4527 7.5356 7.5356 7.5998 7.5998 8.4260 8.4260 8.6469 8.6469 10.2088 10.2088 12.3562 12.3562 12.3710 12.3710 12.5459 12.5459 12.6090 12.6090 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 0.1228 ( 3512 PWs) bands (ev): -45.2619 -45.2619 -22.7772 -22.7772 -20.7292 -20.7292 -20.6061 -20.6061 -5.4811 -5.4811 -5.4809 -5.4809 -4.6579 -4.6579 -4.6507 -4.6507 -4.5485 -4.5485 -4.5452 -4.5452 -3.6034 -3.6034 2.3396 2.3396 4.0709 4.0709 7.4637 7.4637 7.6001 7.6002 7.7497 7.7497 8.4244 8.4244 8.6453 8.6454 9.5030 9.5030 12.1505 12.1505 12.3557 12.3557 12.5345 12.5345 12.5429 12.5455 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3499 PWs) bands (ev): -45.2586 -45.2586 -22.7868 -22.7868 -20.7330 -20.7330 -20.6293 -20.6293 -5.4800 -5.4800 -5.4721 -5.4721 -4.6594 -4.6594 -4.6386 -4.6386 -4.5557 -4.5557 -4.3938 -4.3938 -3.5155 -3.5155 2.3008 2.3008 5.0916 5.0916 6.3815 6.3815 7.0851 7.0851 7.7028 7.7028 8.1806 8.1806 8.3872 8.3872 10.0055 10.0055 11.7079 11.7079 12.2579 12.2579 12.4222 12.4222 12.7489 12.7489 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 0.1228 ( 3512 PWs) bands (ev): -45.2588 -45.2588 -22.7868 -22.7868 -20.7330 -20.7330 -20.6293 -20.6293 -5.4793 -5.4793 -5.4718 -5.4718 -4.6510 -4.6507 -4.6374 -4.6367 -4.5591 -4.5587 -4.3979 -4.3965 -3.5291 -3.5288 2.5378 2.5385 4.2552 4.2577 7.0573 7.0670 7.4202 7.4244 7.7128 7.7132 8.2235 8.2297 8.4766 8.4880 9.5269 9.5325 11.3042 11.3215 12.2578 12.2699 12.4227 12.4321 12.7531 12.7535 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 0.8751 0.8231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3540 PWs) bands (ev): -45.2510 -45.2510 -22.8120 -22.8120 -20.7540 -20.7540 -20.6744 -20.6744 -5.4778 -5.4778 -5.4530 -5.4530 -4.6451 -4.6451 -4.6136 -4.6136 -4.5564 -4.5564 -4.0027 -4.0027 -3.3146 -3.3146 2.9201 2.9201 5.5108 5.5108 6.0583 6.0583 6.1409 6.1409 7.6550 7.6550 7.8024 7.8024 8.0531 8.0531 9.4046 9.4046 11.3815 11.3815 12.0659 12.0659 12.1160 12.1160 13.2945 13.2946 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 0.1228 ( 3525 PWs) bands (ev): -45.2509 -45.2509 -22.8120 -22.8120 -20.7540 -20.7540 -20.6744 -20.6744 -5.4775 -5.4775 -5.4530 -5.4528 -4.6440 -4.6439 -4.6141 -4.6128 -4.5570 -4.5567 -3.9960 -3.9944 -3.3288 -3.3281 3.1226 3.1263 4.6945 4.7095 6.0757 6.0882 6.7036 6.7179 7.7010 7.7017 7.9846 7.9923 8.2205 8.2352 9.3185 9.3202 10.7010 10.7119 12.1242 12.1255 12.4230 12.4326 13.2540 13.2647 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 ( 3544 PWs) bands (ev): -45.2420 -45.2420 -22.8425 -22.8425 -20.8052 -20.8052 -20.6944 -20.6944 -5.4794 -5.4794 -5.4390 -5.4390 -4.6441 -4.6441 -4.6082 -4.6082 -4.5150 -4.5150 -3.4833 -3.4833 -3.0618 -3.0618 3.8102 3.8102 5.0105 5.0105 5.4383 5.4383 6.1751 6.1751 7.2086 7.2086 7.4542 7.4542 8.3698 8.3698 8.9656 8.9656 11.0656 11.0656 11.5629 11.5629 12.0442 12.0442 12.3395 12.3395 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 0.1228 ( 3526 PWs) bands (ev): -45.2419 -45.2419 -22.8424 -22.8424 -20.8052 -20.8052 -20.6944 -20.6944 -5.4792 -5.4792 -5.4390 -5.4388 -4.6440 -4.6439 -4.6086 -4.6080 -4.5148 -4.5147 -3.4739 -3.4725 -3.0751 -3.0741 3.9868 3.9986 4.7430 4.7584 5.4335 5.4760 5.9731 6.0375 7.2110 7.2133 7.8113 7.8386 8.3851 8.3910 8.9428 8.9440 10.9878 11.0337 11.1877 11.2561 12.0647 12.0651 12.9127 12.9167 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 ( 3546 PWs) bands (ev): -45.2361 -45.2361 -22.8633 -22.8633 -20.8460 -20.8460 -20.6979 -20.6979 -5.4824 -5.4824 -5.4342 -5.4342 -4.6537 -4.6537 -4.5976 -4.5976 -4.4790 -4.4790 -3.0886 -3.0886 -2.8779 -2.8779 4.0142 4.0142 4.9038 4.9038 5.0870 5.0870 6.6591 6.6591 6.9436 6.9436 7.3903 7.3903 8.4376 8.4376 8.5382 8.5382 9.5754 9.5754 11.7451 11.7451 12.2108 12.2108 12.6191 12.6191 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 0.1652 0.1652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1228 ( 3534 PWs) bands (ev): -45.2360 -45.2360 -22.8633 -22.8633 -20.8460 -20.8460 -20.6979 -20.6979 -5.4823 -5.4823 -5.4341 -5.4340 -4.6536 -4.6536 -4.5977 -4.5974 -4.4789 -4.4788 -3.0791 -3.0781 -2.8899 -2.8892 4.0819 4.0890 4.6615 4.6948 5.3912 5.4458 6.2627 6.3042 6.9378 6.9396 7.3473 7.3564 8.5273 8.5370 8.8630 8.8661 9.4978 9.5014 11.7277 11.7370 12.2184 12.2208 12.8988 12.9284 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 0.9835 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3527 PWs) bands (ev): -45.2533 -45.2533 -22.8055 -22.8029 -20.7447 -20.7434 -20.6673 -20.6622 -5.4761 -5.4755 -5.4604 -5.4591 -4.6528 -4.6490 -4.6151 -4.6109 -4.5638 -4.5625 -4.1292 -4.1261 -3.3774 -3.3767 2.7169 2.7187 5.4170 5.4227 6.2197 6.2258 6.4051 6.4171 7.4152 7.5754 7.8434 7.8845 8.1707 8.3623 9.5957 9.6187 11.3703 11.3913 11.9388 11.9832 12.2269 12.2772 12.9565 13.0212 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 0.0429 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1228 ( 3506 PWs) bands (ev): -45.2532 -45.2531 -22.8055 -22.8028 -20.7446 -20.7434 -20.6673 -20.6622 -5.4755 -5.4751 -5.4601 -5.4590 -4.6511 -4.6482 -4.6121 -4.6096 -4.5660 -4.5637 -4.1241 -4.1196 -3.3912 -3.3907 2.9308 2.9331 4.5772 4.5858 6.3877 6.3914 7.0232 7.0405 7.4910 7.5991 7.8451 7.8858 8.4371 8.5774 9.4356 9.4598 10.7423 10.7685 12.0699 12.1124 12.2139 12.2854 13.1467 13.1578 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 0.9998 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3528 PWs) bands (ev): -45.2448 -45.2448 -22.8353 -22.8285 -20.7820 -20.7779 -20.7003 -20.6947 -5.4725 -5.4722 -5.4455 -5.4444 -4.6476 -4.6454 -4.6017 -4.5991 -4.5426 -4.5402 -3.6693 -3.6593 -3.1478 -3.1462 3.4937 3.5000 5.4249 5.4251 5.8196 5.8299 6.0222 6.0353 6.7237 6.7929 7.8240 7.8765 7.9956 8.1268 9.1594 9.2382 11.3860 11.4174 11.7458 11.7858 12.2163 12.2234 12.6662 12.6707 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 0.1228 ( 3528 PWs) bands (ev): -45.2448 -45.2448 -22.8353 -22.8285 -20.7820 -20.7779 -20.7003 -20.6947 -5.4725 -5.4720 -5.4455 -5.4445 -4.6476 -4.6458 -4.6015 -4.5991 -4.5426 -4.5402 -3.6603 -3.6490 -3.1607 -3.1598 3.6808 3.6870 4.9249 4.9487 5.6338 5.6541 6.2085 6.2929 7.0177 7.0682 7.8346 7.9114 8.2043 8.3047 9.1623 9.2369 10.7574 10.7609 11.9880 12.0285 12.4181 12.4258 12.5352 12.5673 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 ( 3534 PWs) bands (ev): -45.2374 -45.2374 -22.8628 -22.8522 -20.8338 -20.8208 -20.7089 -20.7069 -5.4739 -5.4727 -5.4356 -5.4348 -4.6468 -4.6452 -4.5996 -4.5995 -4.5046 -4.5024 -3.2016 -3.1835 -2.9217 -2.9196 4.1858 4.1864 5.0008 5.0212 5.1278 5.1689 6.4288 6.4301 6.6276 6.6433 7.5671 7.6087 7.8235 7.8391 9.1122 9.1830 10.1241 10.1432 11.8061 11.8170 12.1558 12.1721 12.5108 12.5364 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 0.1228 ( 3542 PWs) bands (ev): -45.2375 -45.2375 -22.8628 -22.8522 -20.8338 -20.8208 -20.7089 -20.7069 -5.4740 -5.4728 -5.4357 -5.4348 -4.6470 -4.6453 -4.5998 -4.5995 -4.5045 -4.5024 -3.1920 -3.1728 -2.9331 -2.9319 4.3356 4.3428 4.7205 4.7492 5.3688 5.4587 5.8766 5.9589 6.9050 6.9989 7.5985 7.6660 7.8152 7.8849 9.1702 9.2649 10.2008 10.2231 11.3672 11.3848 12.3412 12.3742 12.7882 12.8270 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 ( 3531 PWs) bands (ev): -45.2344 -45.2344 -22.8739 -22.8618 -20.8557 -20.8393 -20.7103 -20.7095 -5.4752 -5.4737 -5.4328 -5.4319 -4.6501 -4.6470 -4.5957 -4.5944 -4.4893 -4.4872 -2.9944 -2.9724 -2.8242 -2.8222 4.0986 4.1209 4.8017 4.8630 5.2674 5.2911 6.6456 6.6896 7.0167 7.0174 7.3941 7.4242 7.7157 7.7500 8.3172 8.3177 9.7137 9.8064 12.0772 12.0855 12.2348 12.2633 12.7420 12.8331 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 0.1228 ( 3551 PWs) bands (ev): -45.2346 -45.2346 -22.8739 -22.8618 -20.8557 -20.8393 -20.7103 -20.7095 -5.4754 -5.4739 -5.4329 -5.4320 -4.6502 -4.6471 -4.5958 -4.5945 -4.4893 -4.4873 -2.9851 -2.9620 -2.8349 -2.8338 4.1529 4.1770 4.6858 4.7369 5.4941 5.5306 6.3710 6.4000 6.9169 6.9436 7.2182 7.3004 7.7252 7.7736 8.9317 8.9649 9.5510 9.6278 11.8706 11.8892 12.4715 12.5046 12.7416 12.7838 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 0.5441 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3545 PWs) bands (ev): -45.2381 -45.2380 -22.8621 -22.8474 -20.8221 -20.8024 -20.7210 -20.7197 -5.4650 -5.4630 -5.4375 -5.4367 -4.6420 -4.6414 -4.5960 -4.5944 -4.5270 -4.5240 -3.2482 -3.2234 -2.9377 -2.9348 4.2182 4.2297 5.2329 5.2697 5.3090 5.4087 6.2121 6.2940 6.3807 6.3906 7.1275 7.1784 7.8131 7.9172 9.2816 9.3882 10.9731 11.0142 11.7573 11.7725 12.1510 12.1701 12.3793 12.4339 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 0.1228 ( 3534 PWs) bands (ev): -45.2380 -45.2379 -22.8621 -22.8473 -20.8221 -20.8024 -20.7210 -20.7197 -5.4650 -5.4628 -5.4374 -5.4366 -4.6423 -4.6415 -4.5958 -4.5942 -4.5267 -4.5239 -3.2388 -3.2125 -2.9489 -2.9474 4.4195 4.4264 4.9289 4.9420 5.4272 5.5435 5.7565 5.8346 6.8199 6.9462 7.1074 7.1699 7.8849 7.9440 9.2910 9.4008 10.9920 11.0475 11.2009 11.2449 12.2092 12.3320 12.4928 12.5276 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 ( 3539 PWs) bands (ev): -45.2335 -45.2334 -22.8796 -22.8596 -20.8518 -20.8182 -20.7359 -20.7306 -5.4632 -5.4597 -5.4290 -5.4286 -4.6327 -4.6274 -4.5942 -4.5924 -4.5243 -4.5215 -2.9424 -2.9055 -2.7853 -2.7820 4.4896 4.5332 4.7904 4.9105 5.4685 5.4954 6.3176 6.4351 6.4867 6.4948 7.0734 7.0965 7.4508 7.4851 9.1986 9.2015 9.8905 9.9913 11.5900 11.5939 12.0233 12.0503 12.3641 12.3653 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 0.1228 ( 3547 PWs) bands (ev): -45.2336 -45.2335 -22.8797 -22.8596 -20.8518 -20.8182 -20.7359 -20.7306 -5.4632 -5.4597 -5.4290 -5.4287 -4.6327 -4.6275 -4.5942 -4.5924 -4.5243 -4.5215 -2.9335 -2.8950 -2.7952 -2.7934 4.5656 4.6115 4.7508 4.8491 5.5987 5.6395 5.9554 6.0106 6.5638 6.5728 7.0662 7.1473 7.5356 7.5674 9.4472 9.4945 9.8098 9.8651 11.4235 11.5004 11.7600 11.8022 12.5653 12.6039 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 0.9996 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3555 PWs) bands (ev): -45.2321 -45.2320 -22.8861 -22.8622 -20.8575 -20.8088 -20.7562 -20.7411 -5.4596 -5.4549 -5.4237 -5.4235 -4.6176 -4.6089 -4.5859 -4.5814 -4.5532 -4.5500 -2.8372 -2.7922 -2.7274 -2.7240 4.6345 4.7731 4.8908 5.0405 5.5477 5.6337 5.7175 5.7785 6.3388 6.5273 7.2438 7.2670 7.5526 7.5657 9.3464 9.4730 9.9068 10.1182 10.3500 10.3873 11.6149 11.6324 12.3368 12.3405 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 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1228 ( 3555 PWs) bands (ev): -45.2321 -45.2320 -22.8861 -22.8622 -20.8575 -20.8088 -20.7562 -20.7411 -5.4596 -5.4549 -5.4237 -5.4235 -4.6174 -4.6089 -4.5859 -4.5814 -4.5532 -4.5501 -2.8286 -2.7823 -2.7367 -2.7346 4.6161 4.7524 4.9639 5.1228 5.5825 5.6713 5.8271 5.8961 6.0710 6.1936 6.9765 7.0146 7.8794 7.9498 9.3790 9.5583 10.0356 10.1379 10.2063 10.4360 11.6125 11.6292 12.8337 12.8843 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 0.4110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5534 ev ! total energy = -296.24192638 Ry Harris-Foulkes estimate = -296.24192638 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.60596002 Ry hartree contribution = 70.19435314 Ry xc contribution = -73.05945577 Ry ewald contribution = -193.77072890 Ry smearing contrib. (-TS) = -0.00013483 Ry convergence has been achieved in 14 iterations Writing output data file NbInSe2.save init_run : 4.98s CPU 22.88s WALL ( 1 calls) electrons : 56.49s CPU 60.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 2.61s WALL ( 1 calls) potinit : 0.46s CPU 2.89s WALL ( 1 calls) Called by electrons: c_bands : 46.70s CPU 47.52s WALL ( 14 calls) sum_band : 7.12s CPU 7.83s WALL ( 14 calls) v_of_rho : 0.34s CPU 1.67s WALL ( 15 calls) v_h : 0.01s CPU 0.07s WALL ( 15 calls) v_xc : 0.33s CPU 1.01s WALL ( 15 calls) newd : 2.03s CPU 2.42s WALL ( 15 calls) mix_rho : 0.46s CPU 1.71s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.15s WALL ( 696 calls) cegterg : 44.82s CPU 45.13s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.60s WALL ( 336 calls) addusdens : 0.65s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 24.64s CPU 25.24s WALL ( 1287 calls) s_psi : 1.94s CPU 1.95s WALL ( 1287 calls) g_psi : 0.04s CPU 0.05s WALL ( 927 calls) cdiaghg : 11.35s CPU 11.32s WALL ( 1263 calls) cegterg:over : 3.35s CPU 3.11s WALL ( 927 calls) cegterg:upda : 0.32s CPU 0.61s WALL ( 927 calls) cegterg:last : 0.19s CPU 0.31s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 20.16s CPU 20.62s WALL ( 1287 calls) h_psi:vnl : 4.46s CPU 4.55s WALL ( 1287 calls) add_vuspsi : 1.08s CPU 1.51s WALL ( 1287 calls) General routines calbec : 4.50s CPU 3.96s WALL ( 1623 calls) fft : 0.78s CPU 2.79s WALL ( 449 calls) ffts : 0.05s CPU 0.16s WALL ( 116 calls) fftw : 23.44s CPU 23.77s WALL ( 177600 calls) interpolate : 0.14s CPU 0.38s WALL ( 116 calls) Parallel routines fft_scatter : 16.13s CPU 15.98s WALL ( 178165 calls) PWSCF : 1m 8.75s CPU 2m 0.06s WALL This run was terminated on: 14:42:43 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=