Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:50: 9 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 16 11 3 982 593 93 Max 17 12 4 995 610 108 Sum 769 559 163 47407 28979 4741 bravais-lattice index = 14 lattice parameter (alat) = 6.5196 a.u. unit-cell volume = 644.8297 (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)= 6.519555 celldm(2)= 1.000000 celldm(3)= 2.686957 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 2.686957 ) 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 0.372168 ) 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 0.1240561), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1240561), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1240561), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1240561), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1240561), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1240561), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1240561), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1240561), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1240561), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1240561), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1240561), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1240561), 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: 47407 G-vectors FFT dimensions: ( 36, 36, 96) Smooth grid: 28979 G-vectors FFT dimensions: ( 30, 30, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 162, 46) NL pseudopotentials 0.10 Mb ( 81, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 162, 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 72.4 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 81.1 secs total energy = -296.04319179 Ry Harris-Foulkes estimate = -296.30744585 Ry estimated scf accuracy < 0.55328705 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.2 total cpu time spent up to now is 87.4 secs total energy = -295.95653658 Ry Harris-Foulkes estimate = -296.49108590 Ry estimated scf accuracy < 3.48596947 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 92.1 secs total energy = -296.23283311 Ry Harris-Foulkes estimate = -296.24501823 Ry estimated scf accuracy < 0.05270482 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 4.4 total cpu time spent up to now is 96.9 secs total energy = -296.23945910 Ry Harris-Foulkes estimate = -296.24382287 Ry estimated scf accuracy < 0.01689440 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 2.8 total cpu time spent up to now is 100.6 secs total energy = -296.24106199 Ry Harris-Foulkes estimate = -296.24349471 Ry estimated scf accuracy < 0.01202066 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.2 total cpu time spent up to now is 104.0 secs total energy = -296.24246254 Ry Harris-Foulkes estimate = -296.24280736 Ry estimated scf accuracy < 0.00283273 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.45E-06, avg # of iterations = 1.5 total cpu time spent up to now is 107.2 secs total energy = -296.24265641 Ry Harris-Foulkes estimate = -296.24267604 Ry estimated scf accuracy < 0.00004640 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.9 total cpu time spent up to now is 112.0 secs total energy = -296.24265665 Ry Harris-Foulkes estimate = -296.24267121 Ry estimated scf accuracy < 0.00005812 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.5 total cpu time spent up to now is 115.7 secs total energy = -296.24266410 Ry Harris-Foulkes estimate = -296.24267050 Ry estimated scf accuracy < 0.00003889 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.1 total cpu time spent up to now is 118.7 secs total energy = -296.24266648 Ry Harris-Foulkes estimate = -296.24266691 Ry estimated scf accuracy < 0.00000102 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 123.9 secs total energy = -296.24266701 Ry Harris-Foulkes estimate = -296.24266707 Ry estimated scf accuracy < 0.00000055 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 126.9 secs total energy = -296.24266695 Ry Harris-Foulkes estimate = -296.24266703 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 3.1 total cpu time spent up to now is 131.2 secs total energy = -296.24266699 Ry Harris-Foulkes estimate = -296.24266700 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 2.5 total cpu time spent up to now is 135.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3621 PWs) bands (ev): -45.8232 -45.8232 -23.3030 -23.3030 -21.2337 -21.2337 -21.1349 -21.1349 -5.7483 -5.7483 -5.7057 -5.7057 -5.0116 -5.0116 -4.8758 -4.8758 -4.7685 -4.7685 -4.5506 -4.5506 -4.0283 -4.0283 1.7563 1.7563 5.0036 5.0036 5.6943 5.6943 7.4702 7.4702 7.5377 7.5377 8.2232 8.2232 8.4488 8.4488 9.6578 9.6578 11.6519 11.6519 11.7288 11.7288 11.8022 11.8022 11.9375 11.9375 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 0.1241 ( 3596 PWs) bands (ev): -45.8230 -45.8230 -23.3030 -23.3030 -21.2336 -21.2336 -21.1349 -21.1349 -5.7365 -5.7365 -5.7055 -5.7055 -4.9576 -4.9576 -4.8756 -4.8756 -4.7684 -4.7684 -4.6799 -4.6799 -3.9713 -3.9713 2.0561 2.0561 3.7708 3.7708 7.2479 7.2479 7.5189 7.5189 7.5415 7.5418 8.2141 8.2141 8.4404 8.4411 9.0343 9.0343 11.6816 11.6816 11.7211 11.7211 11.8144 11.8431 11.9073 11.9362 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 ( 3629 PWs) bands (ev): -45.8208 -45.8208 -23.3112 -23.3112 -21.2369 -21.2369 -21.1540 -21.1540 -5.7392 -5.7392 -5.6994 -5.6994 -4.9814 -4.9814 -4.8661 -4.8661 -4.7747 -4.7747 -4.4473 -4.4473 -3.9505 -3.9505 1.9567 1.9567 5.1976 5.1976 5.6826 5.6826 6.9984 6.9984 7.6196 7.6196 7.9066 7.9066 8.1408 8.1408 9.4781 9.4781 11.3996 11.3996 11.4793 11.4793 11.6180 11.6180 12.0793 12.0793 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 0.1241 ( 3620 PWs) bands (ev): -45.8207 -45.8207 -23.3112 -23.3112 -21.2369 -21.2369 -21.1540 -21.1540 -5.7304 -5.7304 -5.6993 -5.6993 -4.9411 -4.9411 -4.8659 -4.8659 -4.7754 -4.7754 -4.5575 -4.5573 -3.8942 -3.8941 2.2422 2.2430 3.9382 3.9407 6.9662 6.9786 7.1927 7.1992 7.6295 7.6298 7.9574 7.9689 8.1480 8.1632 9.0297 9.0364 11.0282 11.0445 11.5961 11.6070 11.6526 11.6781 12.0498 12.0538 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 ( 3631 PWs) bands (ev): -45.8143 -45.8143 -23.3324 -23.3324 -21.2549 -21.2549 -21.1912 -21.1912 -5.7242 -5.7242 -5.6839 -5.6839 -4.9343 -4.9343 -4.8470 -4.8470 -4.7794 -4.7794 -4.1264 -4.1264 -3.7416 -3.7416 2.5371 2.5371 5.5577 5.5577 5.6795 5.6795 5.9759 5.9759 7.0657 7.0657 7.5654 7.5654 7.8874 7.8874 8.9682 8.9682 11.2220 11.2220 11.3709 11.3709 11.4071 11.4071 12.5107 12.5107 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 0.1241 ( 3610 PWs) bands (ev): -45.8142 -45.8142 -23.3324 -23.3324 -21.2548 -21.2548 -21.1912 -21.1912 -5.7205 -5.7204 -5.6834 -5.6834 -4.9174 -4.9174 -4.8462 -4.8461 -4.7794 -4.7794 -4.2073 -4.2068 -3.6846 -3.6842 2.7858 2.7901 4.3530 4.3693 5.9168 5.9301 6.5405 6.5619 7.5245 7.5266 7.6446 7.6762 7.9196 7.9254 8.8140 8.8178 10.5399 10.5559 11.4317 11.4323 11.7945 11.7992 12.4483 12.4521 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 ( 3612 PWs) bands (ev): -45.8069 -45.8069 -23.3577 -23.3577 -21.2984 -21.2984 -21.2077 -21.2077 -5.7168 -5.7168 -5.6692 -5.6692 -4.9028 -4.9028 -4.8475 -4.8475 -4.7530 -4.7530 -3.6758 -3.6758 -3.4772 -3.4772 3.3830 3.3830 4.7918 4.7918 5.1968 5.1968 6.3131 6.3131 6.4489 6.4489 7.0910 7.0910 8.1117 8.1117 8.6405 8.6405 10.7346 10.7346 11.4409 11.4409 11.5193 11.5193 11.7364 11.7364 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 0.1241 ( 3617 PWs) bands (ev): -45.8069 -45.8069 -23.3577 -23.3577 -21.2984 -21.2984 -21.2077 -21.2077 -5.7160 -5.7158 -5.6691 -5.6690 -4.8981 -4.8980 -4.8471 -4.8470 -4.7528 -4.7527 -3.7449 -3.7434 -3.4158 -3.4143 3.5908 3.6092 4.5624 4.6289 5.0263 5.0410 5.6330 5.6866 7.0733 7.0764 7.5068 7.5414 8.1313 8.1467 8.5411 8.5438 10.7853 10.8436 10.9366 10.9702 11.4775 11.4779 12.3814 12.4297 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 ( 3616 PWs) bands (ev): -45.8021 -45.8021 -23.3749 -23.3749 -21.3330 -21.3330 -21.2109 -21.2109 -5.7156 -5.7156 -5.6626 -5.6626 -4.8882 -4.8882 -4.8542 -4.8542 -4.7238 -4.7238 -3.3261 -3.3261 -3.2838 -3.2838 3.8533 3.8533 4.4048 4.4048 4.7098 4.7098 6.2949 6.2949 6.8246 6.8246 6.9073 6.9073 8.1966 8.1966 8.3000 8.3000 9.2598 9.2598 11.6792 11.6792 11.8492 11.8493 12.0378 12.0378 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1241 ( 3625 PWs) bands (ev): -45.8022 -45.8022 -23.3749 -23.3749 -21.3330 -21.3330 -21.2109 -21.2109 -5.7156 -5.7154 -5.6626 -5.6625 -4.8873 -4.8873 -4.8540 -4.8538 -4.7237 -4.7236 -3.3979 -3.3940 -3.2163 -3.2123 3.9506 3.9655 4.3811 4.3933 4.8023 4.8850 5.4385 5.5022 6.8144 6.8157 7.6540 7.6718 8.2213 8.2243 8.3762 8.3981 9.1499 9.1651 11.6550 11.6568 11.7206 11.7225 12.5278 12.5471 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 0.8692 0.6849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3631 PWs) bands (ev): -45.8163 -45.8163 -23.3267 -23.3250 -21.2468 -21.2460 -21.1849 -21.1816 -5.7269 -5.7269 -5.6887 -5.6887 -4.9462 -4.9458 -4.8500 -4.8500 -4.7817 -4.7817 -4.2327 -4.2304 -3.8068 -3.8066 2.3475 2.3489 5.5369 5.5483 5.6559 5.6601 6.2656 6.2720 7.1309 7.2777 7.7057 7.7199 7.7619 7.9178 9.1253 9.1539 11.1779 11.2049 11.2294 11.2572 11.5077 11.5541 12.3584 12.3615 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 0.8319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1241 ( 3614 PWs) bands (ev): -45.8162 -45.8161 -23.3267 -23.3250 -21.2468 -21.2460 -21.1849 -21.1816 -5.7219 -5.7218 -5.6885 -5.6885 -4.9240 -4.9239 -4.8490 -4.8490 -4.7821 -4.7821 -4.3198 -4.3174 -3.7504 -3.7501 2.6084 2.6109 4.2362 4.2442 6.2600 6.2651 6.8853 6.9010 7.2486 7.3652 7.7149 7.7546 7.9638 8.1059 8.9157 8.9538 10.5593 10.5882 11.4081 11.4293 11.5929 11.6661 12.3859 12.4190 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 ( 3622 PWs) bands (ev): -45.8093 -45.8093 -23.3513 -23.3469 -21.2785 -21.2757 -21.2119 -21.2084 -5.7151 -5.7151 -5.6741 -5.6741 -4.9141 -4.9137 -4.8379 -4.8379 -4.7734 -4.7733 -3.8387 -3.8318 -3.5672 -3.5666 3.0732 3.0783 5.2594 5.2668 5.5153 5.5217 6.1225 6.1465 6.2743 6.3561 7.3114 7.4393 7.6622 7.6984 8.7798 8.8639 11.1587 11.1870 11.2876 11.3347 11.6320 11.6356 12.1736 12.1786 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 0.1241 ( 3608 PWs) bands (ev): -45.8092 -45.8092 -23.3513 -23.3469 -21.2785 -21.2757 -21.2119 -21.2084 -5.7133 -5.7132 -5.6738 -5.6738 -4.9065 -4.9064 -4.8369 -4.8369 -4.7731 -4.7731 -3.9090 -3.9018 -3.5078 -3.5068 3.2989 3.3067 4.6483 4.6811 5.3264 5.3454 5.9788 6.0569 6.8852 6.9410 7.6027 7.6601 7.8086 7.8695 8.7459 8.8284 10.5067 10.5155 11.4792 11.4903 11.7602 11.8095 12.2285 12.2514 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 ( 3612 PWs) bands (ev): -45.8032 -45.8032 -23.3737 -23.3669 -21.3214 -21.3129 -21.2196 -21.2184 -5.7103 -5.7103 -5.6632 -5.6632 -4.8921 -4.8918 -4.8453 -4.8452 -4.7451 -4.7451 -3.4255 -3.4131 -3.3307 -3.3298 3.8705 3.8804 4.5140 4.5355 4.9389 4.9773 6.0788 6.1192 6.6842 6.6844 6.8714 6.9880 7.5121 7.5439 8.7824 8.8556 9.8890 9.9069 11.5568 11.5819 11.7227 11.7671 11.9511 11.9724 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 0.1241 ( 3624 PWs) bands (ev): -45.8033 -45.8033 -23.3737 -23.3669 -21.3214 -21.3129 -21.2196 -21.2184 -5.7100 -5.7099 -5.6633 -5.6632 -4.8903 -4.8902 -4.8451 -4.8449 -4.7450 -4.7449 -3.4931 -3.4806 -3.2655 -3.2629 4.0620 4.1005 4.4406 4.4859 4.9304 4.9987 5.3618 5.4512 6.7024 6.7982 7.3754 7.4234 7.6985 7.7194 8.7830 8.8717 9.9605 9.9861 11.0177 11.0444 11.8580 11.8808 12.1612 12.1725 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 ( 3636 PWs) bands (ev): -45.8010 -45.8010 -23.3827 -23.3749 -21.3396 -21.3289 -21.2211 -21.2207 -5.7097 -5.7096 -5.6598 -5.6598 -4.8833 -4.8830 -4.8507 -4.8505 -4.7319 -4.7319 -3.2424 -3.2312 -3.2262 -3.2232 3.9605 3.9742 4.5183 4.5288 4.6588 4.6896 6.1594 6.1989 6.6262 6.7481 7.1378 7.1679 7.6622 7.6890 8.0478 8.0715 9.3643 9.4520 11.7073 11.7478 12.0913 12.1417 12.1845 12.2598 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 0.1241 ( 3625 PWs) bands (ev): -45.8009 -45.8009 -23.3827 -23.3749 -21.3396 -21.3289 -21.2211 -21.2207 -5.7096 -5.7095 -5.6597 -5.6596 -4.8827 -4.8826 -4.8504 -4.8502 -4.7318 -4.7317 -3.3118 -3.2969 -3.1590 -3.1543 4.0302 4.0490 4.4813 4.5286 4.8102 4.9008 5.4868 5.5395 6.5430 6.6340 7.3482 7.3890 8.0801 8.1019 8.3368 8.3731 9.1463 9.2244 11.5423 11.5685 11.9033 11.9746 12.1791 12.2165 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 0.8963 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3603 PWs) bands (ev): -45.8036 -45.8035 -23.3729 -23.3634 -21.3109 -21.2980 -21.2295 -21.2289 -5.7050 -5.7049 -5.6632 -5.6632 -4.8953 -4.8948 -4.8325 -4.8324 -4.7653 -4.7652 -3.4672 -3.4502 -3.3484 -3.3471 3.8159 3.8314 4.8047 4.8405 5.1917 5.2854 5.7568 5.7740 6.6714 6.6845 6.8740 6.8876 7.0038 7.1425 8.8824 8.9841 10.8542 10.8760 11.4403 11.5108 11.5308 11.5787 11.7547 11.7904 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 0.1241 ( 3617 PWs) bands (ev): -45.8037 -45.8037 -23.3729 -23.3634 -21.3110 -21.2980 -21.2295 -21.2289 -5.7045 -5.7044 -5.6633 -5.6633 -4.8930 -4.8929 -4.8322 -4.8321 -4.7652 -4.7651 -3.5335 -3.5164 -3.2846 -3.2826 4.0362 4.0465 4.7650 4.7793 5.0636 5.1021 5.3095 5.3836 6.5731 6.7180 6.8809 6.9196 7.6772 7.7102 8.9413 9.0469 10.6240 10.6660 10.9209 10.9678 11.6126 11.7224 11.9890 12.0098 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 = 0.2222 0.5132-0.0000 ( 3635 PWs) bands (ev): -45.8002 -45.8002 -23.3870 -23.3741 -21.3346 -21.3126 -21.2420 -21.2383 -5.7004 -5.7004 -5.6551 -5.6550 -4.8776 -4.8771 -4.8358 -4.8357 -4.7619 -4.7618 -3.1972 -3.1907 -3.1867 -3.1694 4.3421 4.3535 4.6199 4.6782 4.7444 4.8116 5.9200 5.9626 6.2375 6.2484 6.5363 6.6623 7.5095 7.5179 8.8993 8.9234 9.5990 9.6616 11.2808 11.3027 11.5418 11.5456 11.7835 11.8007 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 0.1241 ( 3630 PWs) bands (ev): -45.8001 -45.8001 -23.3870 -23.3741 -21.3346 -21.3126 -21.2420 -21.2383 -5.7005 -5.7004 -5.6550 -5.6550 -4.8771 -4.8770 -4.8357 -4.8357 -4.7618 -4.7617 -3.2641 -3.2404 -3.1207 -3.1168 4.4434 4.4818 4.6298 4.7102 4.8360 4.9112 5.4335 5.4816 6.2576 6.2827 6.3427 6.4729 8.0537 8.0656 9.1037 9.1696 9.4839 9.5605 10.9596 11.0304 11.2300 11.2691 11.9435 11.9997 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 0.9950 0.6101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3621 PWs) bands (ev): -45.7988 -45.7988 -23.3921 -23.3768 -21.3382 -21.3065 -21.2576 -21.2477 -5.6964 -5.6964 -5.6500 -5.6499 -4.8684 -4.8678 -4.8233 -4.8233 -4.7828 -4.7827 -3.1318 -3.1307 -3.1007 -3.0703 4.5530 4.7188 4.7437 4.8080 4.8120 4.9800 5.3151 5.4313 6.0864 6.1641 6.1804 6.2893 8.2309 8.2366 9.0288 9.1789 9.3579 9.5831 9.9805 10.1977 11.2514 11.2661 11.6228 11.6379 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 0.4417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1241 ( 3660 PWs) bands (ev): -45.7991 -45.7991 -23.3921 -23.3768 -21.3382 -21.3065 -21.2576 -21.2477 -5.6969 -5.6969 -5.6501 -5.6501 -4.8687 -4.8685 -4.8236 -4.8236 -4.7830 -4.7828 -3.1726 -3.1457 -3.0586 -3.0535 4.5394 4.6875 4.8450 4.9900 5.0170 5.0239 5.3652 5.4835 5.6377 5.6717 5.9913 6.1873 8.7921 8.7976 9.0964 9.2697 9.5225 9.6397 9.7653 9.7946 11.2381 11.2581 11.8356 11.9301 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 0.9971 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1757 ev ! total energy = -296.24266700 Ry Harris-Foulkes estimate = -296.24266700 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -97.37284357 Ry hartree contribution = 68.54133459 Ry xc contribution = -72.94468789 Ry ewald contribution = -194.46630755 Ry smearing contrib. (-TS) = -0.00016257 Ry convergence has been achieved in 14 iterations Writing output data file NbInSe2.save init_run : 5.22s CPU 27.06s WALL ( 1 calls) electrons : 58.68s CPU 62.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 4.06s WALL ( 1 calls) potinit : 0.72s CPU 2.90s WALL ( 1 calls) Called by electrons: c_bands : 47.98s CPU 48.74s WALL ( 14 calls) sum_band : 6.99s CPU 7.91s WALL ( 14 calls) v_of_rho : 0.52s CPU 1.75s WALL ( 15 calls) v_h : 0.01s CPU 0.11s WALL ( 15 calls) v_xc : 0.50s CPU 1.15s WALL ( 15 calls) newd : 1.94s CPU 2.49s WALL ( 15 calls) mix_rho : 0.46s CPU 2.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.16s WALL ( 696 calls) cegterg : 45.95s CPU 46.34s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.62s WALL ( 336 calls) addusdens : 0.65s CPU 0.65s WALL ( 14 calls) Called by *egterg: h_psi : 24.66s CPU 26.20s WALL ( 1304 calls) s_psi : 1.95s CPU 2.11s WALL ( 1304 calls) g_psi : 0.05s CPU 0.05s WALL ( 944 calls) cdiaghg : 11.32s CPU 12.42s WALL ( 1280 calls) cegterg:over : 3.73s CPU 3.44s WALL ( 944 calls) cegterg:upda : 0.35s CPU 0.66s WALL ( 944 calls) cegterg:last : 0.22s CPU 0.33s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 20.66s CPU 21.11s WALL ( 1304 calls) h_psi:vnl : 3.97s CPU 5.02s WALL ( 1304 calls) add_vuspsi : 1.13s CPU 1.54s WALL ( 1304 calls) General routines calbec : 3.91s CPU 4.04s WALL ( 1640 calls) fft : 0.78s CPU 2.34s WALL ( 449 calls) ffts : 0.07s CPU 0.23s WALL ( 116 calls) fftw : 23.93s CPU 24.19s WALL ( 181624 calls) interpolate : 0.25s CPU 0.47s WALL ( 116 calls) Parallel routines fft_scatter : 15.98s CPU 16.06s WALL ( 182189 calls) PWSCF : 1m10.45s CPU 2m19.63s WALL This run was terminated on: 22:52:27 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=