Program PWSCF v.5.1.1 starts on 26Jun2015 at 23: 9:43 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 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 17 10 3 735 336 55 Max 18 11 4 741 353 62 Sum 817 499 151 35405 16437 2769 bravais-lattice index = 14 lattice parameter (alat) = 6.0660 a.u. unit-cell volume = 364.5689 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 6.066020 celldm(2)= 1.000000 celldm(3)= 1.885981 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 1.885981 ) 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 0.530228 ) 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9429907 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1325570), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2651140), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1325570), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2651140), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1325570), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2651140), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1325570), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2651140), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1325570), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2651140), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1325570), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2651140), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1325570), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2651140), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1325570), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2651140), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1325570), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2651140), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1325570), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2651140), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1325570), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2651140), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1325570), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2651140), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 35405 G-vectors FFT dimensions: ( 36, 36, 72) Smooth grid: 16437 G-vectors FFT dimensions: ( 27, 27, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 104, 44) NL pseudopotentials 0.08 Mb ( 52, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 737) G-vector shells 0.00 Mb ( 377) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 104, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.99733, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 50.2 secs total energy = -276.94255302 Ry Harris-Foulkes estimate = -277.55522338 Ry estimated scf accuracy < 1.39770609 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 2.7 total cpu time spent up to now is 56.4 secs total energy = -277.22532271 Ry Harris-Foulkes estimate = -277.23709445 Ry estimated scf accuracy < 0.04658461 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 2.3 total cpu time spent up to now is 61.6 secs total energy = -277.23194096 Ry Harris-Foulkes estimate = -277.23414799 Ry estimated scf accuracy < 0.01142918 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 2.9 total cpu time spent up to now is 66.6 secs total energy = -277.23282029 Ry Harris-Foulkes estimate = -277.23313889 Ry estimated scf accuracy < 0.00115702 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 72.5 secs total energy = -277.23289784 Ry Harris-Foulkes estimate = -277.23294956 Ry estimated scf accuracy < 0.00017889 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.0 secs total energy = -277.23293078 Ry Harris-Foulkes estimate = -277.23294713 Ry estimated scf accuracy < 0.00004061 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.9 total cpu time spent up to now is 83.6 secs total energy = -277.23293971 Ry Harris-Foulkes estimate = -277.23294127 Ry estimated scf accuracy < 0.00000445 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.9 total cpu time spent up to now is 88.9 secs total energy = -277.23294091 Ry Harris-Foulkes estimate = -277.23294106 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 93.3 secs total energy = -277.23294095 Ry Harris-Foulkes estimate = -277.23294097 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.7 total cpu time spent up to now is 98.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2077 PWs) bands (ev): -40.4816 -40.4816 -40.4537 -40.4537 -18.0186 -18.0186 -17.8690 -17.8690 -16.0621 -16.0621 -15.7928 -15.7928 -15.7210 -15.7210 -15.6844 -15.6844 -0.8674 -0.8674 0.0483 0.0483 8.7117 8.7117 8.9533 8.9533 9.5343 9.5343 9.5443 9.5443 10.0890 10.0890 10.0988 10.0988 15.2039 15.2039 15.2180 15.2180 15.3081 15.3081 16.0301 16.0301 16.6196 16.6196 16.6725 16.6725 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 0.9907 0.9907 0.9740 0.9740 0.0478 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1326 ( 2059 PWs) bands (ev): -40.4767 -40.4767 -40.4581 -40.4581 -17.9956 -17.9956 -17.8896 -17.8896 -16.0259 -16.0259 -15.8354 -15.8354 -15.7157 -15.7157 -15.6897 -15.6897 -0.7227 -0.7227 -0.0730 -0.0730 8.6285 8.6285 8.7812 8.7812 9.6035 9.6035 9.6133 9.6133 9.9938 9.9938 10.0033 10.0033 15.4060 15.4060 15.4156 15.4156 15.7581 15.7581 16.3745 16.3745 16.4545 16.4545 16.5353 16.5353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2651 ( 2042 PWs) bands (ev): -40.4671 -40.4671 -40.4671 -40.4671 -17.9414 -17.9414 -17.9414 -17.9414 -15.9338 -15.9338 -15.9338 -15.9338 -15.7027 -15.7027 -15.7027 -15.7027 -0.3863 -0.3863 -0.3863 -0.3863 8.5850 8.5850 8.5850 8.5850 9.7859 9.7859 9.7859 9.7859 9.7953 9.7953 9.7953 9.7953 15.9089 15.9089 15.9089 15.9089 15.9174 15.9174 15.9174 15.9174 16.6122 16.6122 16.6122 16.6122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2065 PWs) bands (ev): -40.4732 -40.4732 -40.4473 -40.4473 -18.0532 -18.0096 -17.9028 -17.8854 -16.1042 -16.0385 -15.8312 -15.8004 -15.7675 -15.7632 -15.7332 -15.7255 -0.7554 -0.7420 0.0683 0.1322 8.8146 8.8223 9.0574 9.0871 9.3631 9.3784 9.6217 9.6277 10.0009 10.0183 10.2349 10.2396 14.7050 14.7247 15.1715 15.2042 15.5502 15.5976 15.9102 15.9428 16.5804 16.6545 16.6609 16.6648 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 0.9991 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1326 ( 2056 PWs) bands (ev): -40.4691 -40.4691 -40.4510 -40.4510 -18.0304 -17.9905 -17.9239 -17.9027 -16.0671 -16.0066 -15.8744 -15.8390 -15.7623 -15.7575 -15.7366 -15.7304 -0.6247 -0.6042 -0.0403 0.0159 8.6852 8.6902 8.8605 8.8879 9.4907 9.5017 9.6995 9.7049 9.9396 9.9587 10.1312 10.1358 14.9615 14.9763 15.3683 15.3992 15.9435 15.9951 16.2715 16.3113 16.3958 16.4261 16.4512 16.4853 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 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2651 ( 2068 PWs) bands (ev): -40.4603 -40.4603 -40.4603 -40.4603 -17.9763 -17.9763 -17.9457 -17.9457 -15.9737 -15.9737 -15.9259 -15.9259 -15.7489 -15.7489 -15.7437 -15.7437 -0.3215 -0.3215 -0.2834 -0.2834 8.6313 8.6313 8.6403 8.6403 9.7341 9.7341 9.7506 9.7506 9.9031 9.9031 9.9080 9.9080 15.5686 15.5686 15.5775 15.5775 15.8684 15.8684 15.8962 15.8962 16.7884 16.7884 16.8110 16.8110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2048 PWs) bands (ev): -40.4525 -40.4525 -40.4306 -40.4306 -18.1034 -18.0321 -17.9735 -17.9507 -16.1644 -16.0344 -15.9421 -15.9041 -15.8780 -15.8485 -15.7907 -15.7811 -0.4723 -0.4580 0.1557 0.2576 8.6630 8.6654 9.1682 9.1742 9.7127 9.7794 9.7895 9.8013 9.9619 9.9709 10.5987 10.6075 13.7967 13.8378 14.8531 14.8653 15.3466 15.3955 16.3113 16.3577 16.6693 16.7084 17.1370 17.1566 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 0.0029 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1326 ( 2056 PWs) bands (ev): -40.4495 -40.4495 -40.4339 -40.4339 -18.0841 -18.0200 -17.9923 -17.9624 -16.1321 -16.0145 -15.9746 -15.9221 -15.8669 -15.8393 -15.8058 -15.7924 -0.3727 -0.3459 0.0726 0.1616 8.5969 8.6000 8.9479 8.9783 9.6912 9.7049 9.8952 9.9030 10.0239 10.0500 10.4647 10.4734 14.1174 14.1467 15.2913 15.3019 15.5147 15.5627 16.0782 16.1049 16.4375 16.4797 17.3318 17.3731 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 0.1467 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2651 ( 2042 PWs) bands (ev): -40.4415 -40.4415 -40.4415 -40.4415 -18.0380 -18.0380 -17.9910 -17.9910 -16.0535 -16.0535 -15.9673 -15.9673 -15.8384 -15.8384 -15.8169 -15.8169 -0.1418 -0.1418 -0.0842 -0.0842 8.6317 8.6317 8.6492 8.6492 9.8778 9.8778 9.8952 9.8952 10.1667 10.1667 10.1757 10.1757 14.8750 14.8750 14.8866 14.8866 15.9450 15.9450 15.9902 15.9902 16.8817 16.8817 16.9127 16.9127 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 k = 0.0000 0.3849-0.0000 ( 2046 PWs) bands (ev): -40.4285 -40.4285 -40.4125 -40.4125 -18.1512 -18.0808 -18.0532 -18.0410 -16.2251 -16.0895 -16.0754 -16.0610 -15.9438 -15.9085 -15.8210 -15.8184 -0.1750 -0.1741 0.2362 0.3344 8.4744 8.4785 9.1300 9.1493 9.9000 9.9070 10.1268 10.1479 10.3744 10.4035 11.0146 11.0238 13.5166 13.5653 14.2425 14.2511 16.0047 16.0406 16.1584 16.1683 16.8833 16.9347 17.3953 17.4584 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 k = 0.0000 0.3849 0.1326 ( 2040 PWs) bands (ev): -40.4262 -40.4262 -40.4146 -40.4146 -18.1373 -18.0755 -18.0680 -18.0474 -16.2031 -16.0978 -16.0890 -16.0692 -15.9209 -15.8947 -15.8354 -15.8311 -0.1117 -0.0966 0.1799 0.2638 8.4710 8.4722 8.8940 8.9192 10.0415 10.0483 10.1358 10.1426 10.3816 10.4047 10.8269 10.8356 13.7949 13.8316 14.7216 14.7420 15.8815 15.9044 16.1235 16.1822 16.7254 16.7751 17.5764 17.6398 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 k = 0.0000 0.3849-0.2651 ( 2040 PWs) bands (ev): -40.4204 -40.4204 -40.4204 -40.4204 -18.1031 -18.1031 -18.0620 -18.0620 -16.1505 -16.1505 -16.0825 -16.0825 -15.8743 -15.8743 -15.8624 -15.8624 0.0375 0.0375 0.0870 0.0870 8.5723 8.5723 8.5878 8.5878 10.2557 10.2557 10.2665 10.2665 10.4161 10.4161 10.4255 10.4255 14.4945 14.4945 14.5045 14.5045 16.4006 16.4006 16.4490 16.4490 16.7124 16.7124 16.7372 16.7372 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 k = 0.0000 0.5132-0.0000 ( 2062 PWs) bands (ev): -40.4121 -40.4121 -40.4019 -40.4019 -18.1694 -18.1385 -18.1054 -18.1040 -16.2447 -16.1936 -16.1549 -16.1513 -15.9404 -15.9301 -15.8435 -15.8429 -0.0072 -0.0014 0.2910 0.3350 8.5751 8.5851 8.9596 8.9756 9.9281 9.9301 10.0598 10.0685 10.8098 10.8152 11.2815 11.2852 13.8978 13.9014 14.3855 14.4025 16.0348 16.0731 16.8393 16.9156 16.9640 17.0096 17.2937 17.3158 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 k = 0.0000 0.5132 0.1326 ( 2048 PWs) bands (ev): -40.4104 -40.4104 -40.4031 -40.4031 -18.1609 -18.1343 -18.1156 -18.1099 -16.2331 -16.1903 -16.1704 -16.1616 -15.9208 -15.9138 -15.8533 -15.8524 0.0407 0.0422 0.2480 0.2848 8.5445 8.5496 8.7878 8.8020 10.0942 10.0960 10.1869 10.1917 10.7092 10.7127 11.0458 11.0493 14.2732 14.3023 14.6011 14.6257 15.9927 16.0379 16.9420 17.0088 17.0108 17.0549 17.2324 17.2548 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 k = 0.0000 0.5132-0.2651 ( 2036 PWs) bands (ev): -40.4066 -40.4066 -40.4066 -40.4066 -18.1391 -18.1391 -18.1231 -18.1231 -16.2035 -16.2035 -16.1791 -16.1791 -15.8824 -15.8824 -15.8799 -15.8799 0.1439 0.1439 0.1630 0.1630 8.5745 8.5745 8.5802 8.5802 10.4463 10.4463 10.4498 10.4498 10.5479 10.5479 10.5521 10.5521 14.7192 14.7192 14.7255 14.7255 16.5772 16.5772 16.5847 16.5847 17.1105 17.1105 17.1445 17.1445 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 k = 0.1111 0.1925-0.0000 ( 2057 PWs) bands (ev): -40.4588 -40.4588 -40.4357 -40.4357 -18.0894 -18.0228 -17.9522 -17.9288 -16.1451 -16.0316 -15.9028 -15.8590 -15.8504 -15.8293 -15.7842 -15.7724 -0.5552 -0.5397 0.1308 0.2268 8.8362 8.8427 9.1933 9.2345 9.2873 9.3104 9.8255 9.8536 9.9732 10.0035 10.4660 10.4769 14.2012 14.2086 14.6488 14.7236 15.5289 15.5423 16.3546 16.3570 16.5037 16.5330 17.0071 17.0114 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 k = 0.1111 0.1925 0.1326 ( 2054 PWs) bands (ev): -40.4555 -40.4555 -40.4390 -40.4390 -18.0689 -18.0087 -17.9717 -17.9421 -16.1107 -16.0070 -15.9393 -15.8846 -15.8414 -15.8213 -15.7952 -15.7816 -0.4462 -0.4193 0.0404 0.1244 8.6997 8.7022 8.9533 8.9909 9.4843 9.4909 9.8099 9.8177 10.0232 10.0576 10.3506 10.3622 14.4838 14.4889 15.0174 15.0786 15.8039 15.8264 16.2041 16.2344 16.2655 16.2963 17.1254 17.1559 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 k = 0.1111 0.1925-0.2651 ( 2048 PWs) bands (ev): -40.4471 -40.4471 -40.4471 -40.4471 -18.0202 -18.0202 -17.9747 -17.9747 -16.0262 -16.0262 -15.9461 -15.9461 -15.8205 -15.8205 -15.8009 -15.8009 -0.1943 -0.1943 -0.1379 -0.1379 8.6681 8.6681 8.6884 8.6884 9.7513 9.7513 9.7617 9.7617 10.1020 10.1020 10.1327 10.1327 15.1350 15.1350 15.1736 15.1736 15.7295 15.7295 15.8023 15.8023 16.9613 16.9613 16.9929 16.9929 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 0.9999 0.9999 0.9990 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 ( 2041 PWs) bands (ev): -40.4364 -40.4364 -40.4182 -40.4182 -18.1373 -18.0613 -18.0246 -18.0063 -16.1981 -16.0490 -16.0245 -15.9975 -15.9481 -15.9047 -15.8233 -15.8198 -0.2624 -0.2576 0.2137 0.3216 8.6716 8.6807 9.1703 9.2004 9.6489 9.6754 10.0924 10.1090 10.2227 10.2855 10.7798 10.7958 13.6122 13.6523 14.2358 14.2807 15.7078 15.7504 16.3113 16.3315 16.5704 16.5958 17.5182 17.5554 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 k = 0.1111 0.3208 0.1326 ( 2048 PWs) bands (ev): -40.4339 -40.4339 -40.4209 -40.4209 -18.1215 -18.0571 -18.0378 -18.0142 -16.1726 -16.0575 -16.0371 -16.0080 -15.9259 -15.8927 -15.8387 -15.8328 -0.1879 -0.1684 0.1502 0.2429 8.6252 8.6341 8.9666 8.9989 9.7925 9.8140 9.9605 9.9718 10.3302 10.3702 10.6394 10.6576 13.9139 13.9408 14.7232 14.7524 15.7178 15.7768 16.1814 16.1976 16.3997 16.4396 17.6115 17.6725 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 k = 0.1111 0.3208-0.2651 ( 2038 PWs) bands (ev): -40.4273 -40.4273 -40.4273 -40.4273 -18.0837 -18.0837 -18.0321 -18.0321 -16.1124 -16.1124 -16.0276 -16.0276 -15.8801 -15.8801 -15.8626 -15.8626 -0.0172 -0.0172 0.0463 0.0463 8.6719 8.6719 8.6976 8.6976 9.9686 9.9686 9.9955 9.9955 10.3725 10.3725 10.4039 10.4039 14.6156 14.6156 14.6437 14.6437 15.9521 15.9521 16.0308 16.0308 16.9080 16.9080 16.9360 16.9360 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 k = 0.1111 0.4491-0.0000 ( 2048 PWs) bands (ev): -40.4159 -40.4159 -40.4041 -40.4041 -18.1734 -18.1139 -18.0907 -18.0781 -16.2379 -16.1426 -16.1327 -16.1037 -15.9711 -15.9421 -15.8583 -15.8573 -0.0362 -0.0204 0.2731 0.3533 8.6391 8.6483 9.1300 9.1476 9.8690 9.8813 10.1926 10.2178 10.6047 10.6295 11.0799 11.0995 13.8087 13.8577 13.9384 13.9825 15.7980 15.8389 16.6609 16.7154 16.7707 16.8177 17.2752 17.2934 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 k = 0.1111 0.4491 0.1326 ( 2042 PWs) bands (ev): -40.4142 -40.4142 -40.4056 -40.4056 -18.1632 -18.1174 -18.0951 -18.0834 -16.2251 -16.1603 -16.1324 -16.1122 -15.9477 -15.9267 -15.8702 -15.8664 0.0181 0.0246 0.2323 0.2986 8.6278 8.6396 8.9459 8.9675 9.9113 9.9274 10.2840 10.2922 10.5679 10.5921 10.9115 10.9460 13.9667 14.0039 14.4998 14.5393 15.6788 15.7358 16.7373 16.7848 16.8011 16.8417 17.2735 17.3031 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 k = 0.1111 0.4491-0.2651 ( 2052 PWs) bands (ev): -40.4101 -40.4101 -40.4101 -40.4101 -18.1384 -18.1384 -18.0927 -18.0927 -16.1945 -16.1945 -16.1263 -16.1263 -15.9048 -15.9048 -15.8928 -15.8928 0.1165 0.1165 0.1721 0.1721 8.6892 8.6892 8.7138 8.7138 10.1490 10.1490 10.2038 10.2038 10.6311 10.6311 10.6706 10.6706 14.4991 14.4991 14.5270 14.5270 16.3575 16.3575 16.4081 16.4081 16.9637 16.9637 16.9953 16.9953 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 k = 0.1111 0.5774-0.0000 ( 2042 PWs) bands (ev): -40.4073 -40.4073 -40.3987 -40.3987 -18.1826 -18.1425 -18.1239 -18.1011 -16.2446 -16.1934 -16.1848 -16.1381 -15.9723 -15.9434 -15.8758 -15.8735 0.0469 0.0697 0.3126 0.3313 8.6758 8.7021 9.1267 9.1283 9.9071 9.9110 10.1082 10.1135 10.7911 10.7956 11.2218 11.2576 13.8473 13.8966 14.5380 14.5768 15.4440 15.4789 16.2646 16.2875 17.3274 17.3598 17.4079 17.4499 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 k = 0.1111 0.5774 0.1326 ( 2044 PWs) bands (ev): -40.4060 -40.4060 -40.4001 -40.4001 -18.1762 -18.1441 -18.1268 -18.1069 -16.2416 -16.2016 -16.1848 -16.1469 -15.9519 -15.9285 -15.8833 -15.8810 0.0857 0.1024 0.2778 0.2905 8.6734 8.6960 8.9457 8.9475 9.8615 9.8751 10.4009 10.4217 10.6136 10.6358 11.0678 11.1214 14.2735 14.2972 14.6234 14.6602 15.6620 15.6771 16.3666 16.3833 17.3491 17.3670 17.4102 17.4457 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 k = 0.1111 0.5774-0.2651 ( 2044 PWs) bands (ev): -40.4030 -40.4030 -40.4030 -40.4030 -18.1595 -18.1595 -18.1194 -18.1194 -16.2275 -16.2275 -16.1663 -16.1663 -15.9139 -15.9139 -15.8990 -15.8990 0.1639 0.1639 0.2123 0.2123 8.7129 8.7129 8.7405 8.7405 10.1509 10.1509 10.2089 10.2089 10.7704 10.7704 10.8210 10.8210 14.6810 14.6810 14.7087 14.7087 16.2946 16.2946 16.3300 16.3300 17.3037 17.3037 17.3383 17.3383 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 k = 0.2222 0.3849-0.0000 ( 2045 PWs) bands (ev): -40.4176 -40.4176 -40.4049 -40.4049 -18.1740 -18.1083 -18.0720 -18.0693 -16.2228 -16.1300 -16.0914 -16.0710 -15.9944 -15.9707 -15.8789 -15.8786 -0.0401 -0.0203 0.2682 0.3637 8.9071 8.9138 9.0472 9.0491 9.9045 9.9571 10.3187 10.3704 10.4807 10.5122 10.8084 10.8279 13.5537 13.5728 13.9393 13.9503 15.7652 15.7719 16.3424 16.4041 16.7221 16.7769 17.3107 17.3271 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 k = 0.2222 0.3849 0.1326 ( 2054 PWs) bands (ev): -40.4159 -40.4159 -40.4068 -40.4068 -18.1633 -18.1146 -18.0764 -18.0723 -16.2112 -16.1504 -16.0929 -16.0776 -15.9666 -15.9562 -15.8907 -15.8880 0.0181 0.0217 0.2303 0.3083 8.9053 8.9168 8.9335 8.9343 9.9622 9.9898 10.0156 10.0570 10.6838 10.6889 10.7280 10.7321 13.8018 13.8073 14.4305 14.4655 15.6105 15.6578 16.4503 16.4786 16.7659 16.8092 17.3165 17.3303 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 k = 0.2222 0.3849-0.2651 ( 2050 PWs) bands (ev): -40.4113 -40.4113 -40.4113 -40.4113 -18.1373 -18.1373 -18.0774 -18.0774 -16.1838 -16.1838 -16.0891 -16.0891 -15.9280 -15.9280 -15.9139 -15.9139 0.1098 0.1098 0.1829 0.1829 8.8445 8.8445 8.8737 8.8737 9.9566 9.9566 10.0066 10.0066 10.6525 10.6525 10.6745 10.6745 14.3908 14.3908 14.4307 14.4307 16.1720 16.1720 16.2333 16.2333 16.9754 16.9754 16.9915 16.9915 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 k = 0.2222 0.5132-0.0000 ( 2045 PWs) bands (ev): -40.4040 -40.4040 -40.3973 -40.3973 -18.1976 -18.1458 -18.1099 -18.0969 -16.2442 -16.2018 -16.1359 -16.1020 -16.0184 -15.9850 -15.9306 -15.9252 0.1004 0.1509 0.3015 0.3507 8.7095 8.7243 9.5505 9.5598 10.0794 10.1277 10.2917 10.3199 10.5949 10.6147 10.9217 10.9770 13.7147 13.7771 14.0624 14.1082 15.0635 15.0938 15.5678 15.6380 17.2279 17.2695 17.7573 17.8029 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 k = 0.2222 0.5132 0.1326 ( 2043 PWs) bands (ev): -40.4030 -40.4030 -40.3983 -40.3983 -18.1909 -18.1540 -18.1092 -18.0998 -16.2467 -16.2189 -16.1301 -16.1063 -16.0002 -15.9722 -15.9329 -15.9290 0.1305 0.1667 0.2838 0.3192 8.8244 8.8409 9.3055 9.3106 9.8002 9.8171 10.2531 10.2797 10.7227 10.7434 11.0523 11.1000 13.9335 13.9506 14.3653 14.4102 15.2100 15.2726 15.7702 15.8483 17.3618 17.4006 17.6838 17.7032 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 0.9855 0.4056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2651 ( 2052 PWs) bands (ev): -40.4008 -40.4008 -40.4008 -40.4008 -18.1733 -18.1733 -18.1055 -18.1055 -16.2416 -16.2416 -16.1175 -16.1175 -15.9706 -15.9706 -15.9352 -15.9352 0.1840 0.1840 0.2643 0.2643 9.0128 9.0128 9.0536 9.0536 9.8290 9.8290 9.8749 9.8749 11.0091 11.0091 11.0306 11.0306 14.3043 14.3043 14.3471 14.3471 15.9736 15.9736 16.0135 16.0135 17.3455 17.3455 17.3813 17.3813 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 k = 0.3333 0.5774-0.0000 ( 2043 PWs) bands (ev): -40.3970 -40.3970 -40.3970 -40.3970 -18.2085 -18.1588 -18.1072 -18.1072 -16.2407 -16.2407 -16.0903 -16.0903 -16.0649 -15.9920 -15.9749 -15.9749 0.1626 0.2635 0.3077 0.3077 8.6441 8.6441 10.1860 10.1860 10.2414 10.3176 10.3176 10.3338 10.5662 10.6081 10.6081 10.6123 13.7641 13.7641 14.4370 14.4370 14.5297 14.6200 14.6200 14.6571 17.2254 17.2254 18.5336 18.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1326 ( 2052 PWs) bands (ev): -40.3971 -40.3971 -40.3971 -40.3971 -18.2028 -18.1677 -18.1076 -18.1076 -16.2524 -16.2524 -16.0881 -16.0881 -16.0518 -16.0002 -15.9641 -15.9641 0.1765 0.2480 0.3055 0.3055 8.8348 8.8348 9.7605 9.8104 9.8161 9.8161 9.9233 9.9233 11.0419 11.0747 11.0747 11.0891 13.8504 13.8504 14.3261 14.3261 14.9732 15.0628 15.0628 15.0914 17.4994 17.4994 18.0743 18.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2651 ( 2052 PWs) bands (ev): -40.3971 -40.3971 -40.3971 -40.3971 -18.1869 -18.1869 -18.1079 -18.1079 -16.2630 -16.2630 -16.0867 -16.0867 -16.0236 -16.0236 -15.9538 -15.9538 0.2114 0.2114 0.3034 0.3034 9.2997 9.2997 9.3766 9.3766 9.5334 9.5334 9.5727 9.5727 11.2820 11.2820 11.2869 11.2869 14.0505 14.0505 14.1013 14.1013 15.7340 15.7340 15.7861 15.7861 17.3273 17.3273 17.3476 17.3476 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 the Fermi energy is 15.2674 ev ! total energy = -277.23294098 Ry Harris-Foulkes estimate = -277.23294096 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.02761681 Ry hartree contribution = 45.13458372 Ry xc contribution = -48.58798737 Ry ewald contribution = -220.75183542 Ry smearing contrib. (-TS) = -0.00008510 Ry convergence has been achieved in 10 iterations Writing output data file NbN.save init_run : 4.80s CPU 16.43s WALL ( 1 calls) electrons : 52.78s CPU 55.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.97s WALL ( 1 calls) potinit : 0.43s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 44.69s CPU 45.18s WALL ( 10 calls) sum_band : 6.38s CPU 6.60s WALL ( 10 calls) v_of_rho : 0.23s CPU 0.96s WALL ( 11 calls) v_h : 0.06s CPU 0.07s WALL ( 11 calls) v_xc : 0.16s CPU 0.68s WALL ( 11 calls) newd : 1.33s CPU 1.51s WALL ( 11 calls) mix_rho : 0.44s CPU 1.32s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 756 calls) cegterg : 43.20s CPU 43.45s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.74s WALL ( 360 calls) addusdens : 0.32s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 24.62s CPU 25.69s WALL ( 1382 calls) s_psi : 2.24s CPU 2.28s WALL ( 1382 calls) g_psi : 0.04s CPU 0.05s WALL ( 986 calls) cdiaghg : 10.66s CPU 10.57s WALL ( 1346 calls) cegterg:over : 3.15s CPU 2.83s WALL ( 986 calls) cegterg:upda : 0.17s CPU 0.45s WALL ( 986 calls) cegterg:last : 0.10s CPU 0.22s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 20.05s CPU 20.49s WALL ( 1382 calls) h_psi:vnl : 4.55s CPU 5.15s WALL ( 1382 calls) add_vuspsi : 1.18s CPU 1.67s WALL ( 1382 calls) General routines calbec : 4.55s CPU 4.45s WALL ( 1742 calls) fft : 0.63s CPU 1.34s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 23.04s CPU 23.26s WALL ( 197188 calls) interpolate : 0.20s CPU 0.21s WALL ( 84 calls) Parallel routines fft_scatter : 15.68s CPU 15.76s WALL ( 197597 calls) PWSCF : 1m 5.29s CPU 1m42.62s WALL This run was terminated on: 23:11:25 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=