Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:20: 5 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 5 896 404 67 Max 31 19 6 903 417 72 Sum 1473 877 261 43179 19685 3295 bravais-lattice index = 14 lattice parameter (alat) = 7.5513 a.u. unit-cell volume = 437.8187 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 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)= 7.551345 celldm(2)= 1.000000 celldm(3)= 1.016767 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.016767 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.983510 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Nb read from file: /users/gautes/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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C4 3 4 2s_v-2s_v 5 -5 6 -6 2s_d-2s_d 7 -7 -8 8 -E -1 -2C4 -3 -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1639183), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3278366), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4917549), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1639183), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3278366), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4917549), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1639183), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3278366), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4917549), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1639183), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3278366), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4917549), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1639183), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3278366), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4917549), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1639183), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3278366), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4917549), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1639183), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3278366), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4917549), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1639183), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3278366), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4917549), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1639183), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3278366), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4917549), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1639183), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3278366), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4917549), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 43179 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19685 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 112, 48) NL pseudopotentials 0.09 Mb ( 56, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 898) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 112, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.97984, renormalised to 40.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 24.4 secs per-process dynamical memory: 29.6 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 33.2 secs total energy = -274.08686612 Ry Harris-Foulkes estimate = -274.94280672 Ry estimated scf accuracy < 1.94836559 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 3.2 total cpu time spent up to now is 37.5 secs total energy = -274.52947245 Ry Harris-Foulkes estimate = -274.55193245 Ry estimated scf accuracy < 0.08259493 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.0 total cpu time spent up to now is 42.2 secs total energy = -274.54757724 Ry Harris-Foulkes estimate = -274.55037498 Ry estimated scf accuracy < 0.01961367 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 45.9 secs total energy = -274.54860867 Ry Harris-Foulkes estimate = -274.54882905 Ry estimated scf accuracy < 0.00351217 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 4.5 total cpu time spent up to now is 50.5 secs total energy = -274.54915871 Ry Harris-Foulkes estimate = -274.54922461 Ry estimated scf accuracy < 0.00030699 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-07, avg # of iterations = 4.0 total cpu time spent up to now is 55.1 secs total energy = -274.54923465 Ry Harris-Foulkes estimate = -274.54922573 Ry estimated scf accuracy < 0.00004755 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.9 total cpu time spent up to now is 59.2 secs total energy = -274.54924633 Ry Harris-Foulkes estimate = -274.54924417 Ry estimated scf accuracy < 0.00000605 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.2 total cpu time spent up to now is 64.0 secs total energy = -274.54924812 Ry Harris-Foulkes estimate = -274.54924825 Ry estimated scf accuracy < 0.00000114 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 3.2 total cpu time spent up to now is 67.9 secs total energy = -274.54924845 Ry Harris-Foulkes estimate = -274.54924835 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 3.5 total cpu time spent up to now is 72.7 secs total energy = -274.54924851 Ry Harris-Foulkes estimate = -274.54924853 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 2.2 total cpu time spent up to now is 76.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2501 PWs) bands (ev): -46.3977 -46.3977 -23.9870 -23.9870 -21.9438 -21.9438 -21.8514 -21.8514 -19.0318 -19.0318 -8.7889 -8.7889 -8.3587 -8.3587 -8.3205 -8.3205 -2.7474 -2.7474 -2.4866 -2.4866 -2.4852 -2.4852 5.9812 5.9812 6.1807 6.1807 6.1920 6.1920 6.7901 6.7901 6.8139 6.8139 7.2434 7.2434 7.3561 7.3561 7.5560 7.5560 7.5959 7.5959 9.9967 9.9967 10.6232 10.6232 10.7023 10.7023 13.8923 13.8923 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1639 ( 2465 PWs) bands (ev): -46.3967 -46.3967 -23.9946 -23.9946 -21.9650 -21.9650 -21.8503 -21.8503 -19.0256 -19.0256 -8.7311 -8.7311 -8.3156 -8.3156 -8.2275 -8.2275 -2.7311 -2.7311 -2.4780 -2.4780 -2.4602 -2.4602 5.3697 5.3697 5.9252 5.9252 6.0190 6.0190 6.5972 6.5972 6.6465 6.6465 6.9640 6.9640 7.1359 7.1359 7.5692 7.5692 7.6205 7.6205 10.0239 10.0239 11.1385 11.1385 11.2151 11.2151 13.8995 13.8995 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3278 ( 2473 PWs) bands (ev): -46.3959 -46.3959 -24.0103 -24.0103 -22.0062 -22.0062 -21.8481 -21.8481 -19.0133 -19.0133 -8.7201 -8.7201 -8.3059 -8.3059 -7.8232 -7.8232 -2.7021 -2.7021 -2.4639 -2.4639 -2.4030 -2.4030 3.9551 3.9551 5.6043 5.6043 5.6621 5.6621 6.3824 6.3824 6.4714 6.4714 6.5375 6.5375 6.9332 6.9332 7.5625 7.5625 7.6263 7.6263 10.0774 10.0774 12.1210 12.1210 12.1995 12.1995 13.9115 13.9115 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4918 ( 2432 PWs) bands (ev): -46.3948 -46.3948 -24.0183 -24.0183 -22.0260 -22.0260 -21.8469 -21.8469 -19.0072 -19.0072 -8.7338 -8.7338 -8.3010 -8.3010 -7.5784 -7.5784 -2.6889 -2.6889 -2.4567 -2.4567 -2.3722 -2.3722 3.2899 3.2899 5.4517 5.4517 5.4978 5.4978 6.3023 6.3023 6.3826 6.3826 6.4106 6.4106 6.8373 6.8373 7.5543 7.5543 7.6229 7.6229 10.1046 10.1046 12.6177 12.6177 12.6985 12.6985 13.9174 13.9174 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2471 PWs) bands (ev): -46.3967 -46.3967 -23.9961 -23.9936 -21.9541 -21.9494 -21.8694 -21.8685 -19.0251 -19.0247 -8.7494 -8.7421 -8.3452 -8.3424 -8.1638 -8.1514 -2.7332 -2.7297 -2.4778 -2.4774 -2.4636 -2.4598 5.4061 5.4197 5.9953 6.0283 6.1207 6.1283 6.4217 6.4407 6.6931 6.7008 7.1466 7.1468 7.1724 7.1814 7.2078 7.2117 7.3872 7.4231 10.6088 10.6587 10.7660 10.8227 10.9737 11.0278 13.9925 14.0005 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1639 ( 2472 PWs) bands (ev): -46.3962 -46.3962 -24.0037 -24.0011 -21.9747 -21.9701 -21.8685 -21.8678 -19.0199 -19.0196 -8.6576 -8.6551 -8.2470 -8.2412 -8.1550 -8.1394 -2.7250 -2.7223 -2.4802 -2.4791 -2.4385 -2.4363 5.1819 5.2239 5.3790 5.4612 5.9298 5.9336 6.1242 6.1495 6.4843 6.4844 7.0149 7.0189 7.1727 7.1738 7.2377 7.2414 7.3649 7.3720 10.7459 10.7588 11.1965 11.2118 11.3780 11.4241 14.4023 14.4082 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3278 ( 2458 PWs) bands (ev): -46.3951 -46.3951 -24.0190 -24.0164 -22.0152 -22.0105 -21.8664 -21.8659 -19.0098 -19.0096 -8.6119 -8.6069 -8.1717 -8.1694 -7.8323 -7.8315 -2.7053 -2.7050 -2.4661 -2.4659 -2.4086 -2.4083 3.9409 3.9434 4.9515 4.9547 5.5839 5.5886 5.8189 5.8388 6.2739 6.2795 6.7623 6.7741 7.1666 7.1689 7.2706 7.2714 7.3823 7.3839 10.8033 10.8050 12.1574 12.1595 12.2432 12.2834 14.5478 14.5610 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4918 ( 2462 PWs) bands (ev): -46.3946 -46.3946 -24.0269 -24.0242 -22.0348 -22.0302 -21.8653 -21.8648 -19.0047 -19.0046 -8.6158 -8.6089 -8.1686 -8.1657 -7.5931 -7.5893 -2.6952 -2.6938 -2.4558 -2.4554 -2.3990 -2.3980 3.2866 3.2888 4.7580 4.7702 5.4224 5.4267 5.7498 5.7812 6.2045 6.2111 6.6761 6.6893 7.1515 7.1537 7.2751 7.2769 7.3504 7.3510 10.8263 10.8267 12.6428 12.6437 12.7136 12.7539 14.5748 14.5924 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2462 PWs) bands (ev): -46.3954 -46.3954 -24.0124 -24.0099 -21.9827 -21.9772 -21.8909 -21.8891 -19.0115 -19.0111 -8.7508 -8.7462 -8.3318 -8.3310 -7.6866 -7.6741 -2.7032 -2.6998 -2.4593 -2.4591 -2.4144 -2.4103 4.0152 4.0300 5.7730 5.8081 5.9527 5.9640 6.1866 6.2293 6.3351 6.3462 6.6122 6.6241 6.9275 6.9335 6.9347 6.9431 7.2730 7.2800 10.7208 10.7273 11.9536 11.9742 12.0585 12.0966 13.9791 13.9939 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1639 ( 2457 PWs) bands (ev): -46.3949 -46.3949 -24.0196 -24.0170 -21.9997 -21.9941 -21.8932 -21.8915 -19.0085 -19.0082 -8.6294 -8.6271 -8.2312 -8.2306 -7.6966 -7.6854 -2.7058 -2.7032 -2.4631 -2.4619 -2.4160 -2.4139 3.9864 3.9973 5.1022 5.1224 5.5876 5.6126 5.8435 5.8495 6.0979 6.1018 6.7839 6.7885 6.9715 6.9751 7.0394 7.0436 7.3486 7.3525 11.2154 11.2251 11.9822 11.9973 12.2626 12.2969 14.5713 14.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3278 ( 2454 PWs) bands (ev): -46.3938 -46.3938 -24.0343 -24.0316 -22.0356 -22.0301 -21.8946 -21.8932 -19.0025 -19.0023 -8.5185 -8.5164 -7.8751 -7.8723 -7.7038 -7.7016 -2.7096 -2.7093 -2.4661 -2.4660 -2.4221 -2.4220 3.7561 3.7584 4.1785 4.1834 4.6232 4.6302 5.4983 5.5040 5.8824 5.8886 6.8312 6.8345 6.9934 6.9985 7.0091 7.0141 7.8353 7.8364 11.9749 11.9963 12.2027 12.2261 12.8204 12.8485 14.9826 14.9849 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4918 ( 2456 PWs) bands (ev): -46.3934 -46.3934 -24.0418 -24.0391 -22.0538 -22.0483 -21.8944 -21.8932 -18.9995 -18.9994 -8.4956 -8.4922 -7.7553 -7.7363 -7.6112 -7.5954 -2.7120 -2.7094 -2.4716 -2.4683 -2.4237 -2.4231 3.2651 3.2696 3.9429 3.9517 4.4085 4.4317 5.3285 5.3333 5.8142 5.8200 6.8657 6.8772 6.9813 6.9898 7.0164 7.0166 7.9739 7.9740 12.0156 12.0198 12.6786 12.6838 13.1788 13.2057 15.0647 15.0683 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2460 PWs) bands (ev): -46.3948 -46.3948 -24.0195 -24.0195 -21.9989 -21.9989 -21.8948 -21.8948 -19.0046 -19.0046 -8.7650 -8.7650 -8.3257 -8.3257 -7.3974 -7.3974 -2.6872 -2.6872 -2.4498 -2.4498 -2.3865 -2.3865 3.3489 3.3489 5.6290 5.6290 5.8584 5.8584 6.1495 6.1495 6.2473 6.2473 6.3297 6.3297 6.8249 6.8249 6.8925 6.8925 7.2486 7.2486 10.7525 10.7525 12.5375 12.5375 12.6860 12.6860 13.9628 13.9628 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1639 ( 2460 PWs) bands (ev): -46.3943 -46.3943 -24.0265 -24.0265 -22.0136 -22.0136 -21.8992 -21.8992 -19.0027 -19.0027 -8.6356 -8.6356 -8.2265 -8.2265 -7.4110 -7.4110 -2.6926 -2.6926 -2.4473 -2.4473 -2.4118 -2.4118 3.3418 3.3418 4.8968 4.8968 5.5238 5.5238 5.7957 5.7957 5.9091 5.9091 6.6840 6.6840 6.9217 6.9217 7.0097 7.0097 7.2955 7.2955 11.2486 11.2486 12.5524 12.5524 12.8284 12.8284 14.5926 14.5926 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3278 ( 2464 PWs) bands (ev): -46.3934 -46.3934 -24.0408 -24.0408 -22.0462 -22.0462 -21.9035 -21.9035 -18.9988 -18.9988 -8.4975 -8.4975 -7.8741 -7.8741 -7.4357 -7.4357 -2.7093 -2.7093 -2.4697 -2.4697 -2.4254 -2.4254 3.3050 3.3050 4.1080 4.1080 4.1779 4.1779 5.4735 5.4735 5.6747 5.6747 6.8789 6.8789 6.9438 6.9438 6.9606 6.9606 7.9502 7.9502 12.2022 12.2022 12.5764 12.5764 13.2593 13.2593 15.0703 15.0703 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4918 ( 2456 PWs) bands (ev): -46.3928 -46.3928 -24.0481 -24.0481 -22.0633 -22.0633 -21.9044 -21.9044 -18.9968 -18.9968 -8.4620 -8.4620 -7.6500 -7.6500 -7.4400 -7.4400 -2.7207 -2.7207 -2.4890 -2.4890 -2.4187 -2.4187 3.1737 3.1737 3.5641 3.5641 3.9138 3.9138 5.2930 5.2930 5.6148 5.6148 6.9392 6.9392 6.9688 6.9688 6.9757 6.9757 8.1659 8.1659 12.5724 12.5724 12.6980 12.6980 13.5563 13.5563 15.1619 15.1619 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2444 PWs) bands (ev): -46.3957 -46.3957 -24.0043 -24.0009 -21.9585 -21.9530 -21.8902 -21.8901 -19.0193 -19.0189 -8.6865 -8.6704 -8.2378 -8.2082 -8.1195 -8.1172 -2.7291 -2.7217 -2.4841 -2.4813 -2.4416 -2.4306 5.3166 5.3332 5.4411 5.4424 5.9681 5.9848 6.1797 6.2062 6.3673 6.3714 6.4865 6.4937 7.1980 7.2054 7.4066 7.4559 7.5149 7.5161 10.8310 10.9292 11.0549 11.0886 11.2522 11.2957 14.3954 14.4193 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1639 ( 2467 PWs) bands (ev): -46.3956 -46.3956 -24.0118 -24.0082 -21.9796 -21.9740 -21.8889 -21.8889 -19.0149 -19.0146 -8.5421 -8.5319 -8.1800 -8.1565 -8.1099 -8.1074 -2.7326 -2.7261 -2.4995 -2.4991 -2.4135 -2.4059 5.1171 5.1836 5.2349 5.2863 5.3670 5.4315 6.0095 6.0194 6.0974 6.1001 6.4440 6.4706 7.2350 7.2421 7.3376 7.3452 7.5167 7.5190 11.1297 11.1826 11.4165 11.4356 11.4550 11.5231 15.3935 15.4115 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3278 ( 2458 PWs) bands (ev): -46.3945 -46.3945 -24.0269 -24.0232 -22.0204 -22.0145 -21.8863 -21.8863 -19.0062 -19.0060 -8.4396 -8.4287 -8.0996 -8.0993 -7.8325 -7.8314 -2.7297 -2.7253 -2.4994 -2.4978 -2.4034 -2.3971 3.9353 3.9383 4.8878 4.8898 5.0155 5.0217 5.7116 5.7237 5.8742 5.8751 6.4153 6.4156 7.2313 7.2317 7.3591 7.3632 7.5088 7.5114 11.2658 11.2739 12.2321 12.2454 12.3068 12.3380 15.4594 15.4850 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.4918 ( 2464 PWs) bands (ev): -46.3941 -46.3941 -24.0346 -24.0308 -22.0402 -22.0342 -21.8850 -21.8850 -19.0019 -19.0017 -8.4389 -8.4237 -8.0919 -8.0913 -7.5986 -7.5925 -2.7247 -2.7215 -2.4812 -2.4773 -2.4217 -2.4145 3.2893 3.2917 4.6895 4.7014 4.8786 4.8864 5.6323 5.6557 5.8225 5.8258 6.4243 6.4301 7.2073 7.2079 7.3528 7.3571 7.4702 7.4742 11.2990 11.3028 12.6909 12.7012 12.7690 12.7983 15.4569 15.4863 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2462 PWs) bands (ev): -46.3948 -46.3948 -24.0203 -24.0168 -21.9813 -21.9756 -21.9181 -21.9144 -19.0078 -19.0075 -8.6603 -8.6438 -8.1917 -8.1669 -7.6959 -7.6830 -2.7142 -2.7021 -2.4729 -2.4620 -2.4224 -2.4077 4.0048 4.0189 5.1798 5.1862 5.5957 5.6024 5.7599 5.7787 6.0867 6.1217 6.4657 6.4743 6.8538 6.8618 7.3120 7.3613 7.5189 7.5216 10.9876 11.0570 12.0173 12.0801 12.2131 12.2603 14.4744 14.5041 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1639 ( 2456 PWs) bands (ev): -46.3942 -46.3942 -24.0274 -24.0238 -21.9990 -21.9932 -21.9194 -21.9165 -19.0049 -19.0046 -8.4828 -8.4692 -8.1449 -8.1230 -7.6982 -7.6868 -2.7344 -2.7226 -2.5043 -2.4979 -2.4089 -2.3984 3.9811 3.9919 4.9961 5.0172 5.2473 5.2709 5.4903 5.5022 5.6052 5.6567 6.2598 6.2989 7.2093 7.2220 7.2875 7.2957 7.5469 7.5493 11.4193 11.4744 12.1653 12.2267 12.3028 12.3651 15.3828 15.4036 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3278 ( 2457 PWs) bands (ev): -46.3933 -46.3933 -24.0419 -24.0382 -22.0364 -22.0305 -21.9191 -21.9171 -18.9990 -18.9988 -8.2881 -8.2786 -7.8588 -7.8554 -7.6903 -7.6885 -2.7626 -2.7511 -2.5368 -2.5306 -2.4339 -2.4220 3.7752 3.7765 4.1699 4.1716 4.6294 4.6430 5.0633 5.0765 5.3975 5.4038 6.0934 6.1001 7.3122 7.3159 7.4747 7.4773 7.8442 7.8455 12.1752 12.2285 12.3418 12.3933 12.8531 12.8830 16.0833 16.1055 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.4918 ( 2454 PWs) bands (ev): -46.3927 -46.3927 -24.0493 -24.0455 -22.0553 -22.0493 -21.9183 -21.9166 -18.9961 -18.9960 -8.2616 -8.2462 -7.7366 -7.7158 -7.6001 -7.5816 -2.7719 -2.7605 -2.5358 -2.5252 -2.4729 -2.4552 3.2781 3.2814 3.9737 3.9833 4.4347 4.4572 4.9180 4.9255 5.3783 5.3841 6.0727 6.0872 7.3536 7.3599 7.4655 7.4705 7.9817 7.9822 12.2630 12.2750 12.7630 12.7968 13.2105 13.2374 16.1512 16.1763 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2472 PWs) bands (ev): -46.3943 -46.3943 -24.0280 -24.0256 -21.9974 -21.9969 -21.9233 -21.9188 -19.0020 -19.0020 -8.6655 -8.6496 -8.1882 -8.1636 -7.4098 -7.4090 -2.7050 -2.6883 -2.4631 -2.4412 -2.4168 -2.4118 3.3395 3.3413 4.9902 4.9930 5.5149 5.5226 5.6146 5.6228 5.9898 6.0283 6.5730 6.5832 6.5933 6.5959 7.2940 7.3453 7.4685 7.4702 11.0192 11.0864 12.6134 12.6804 12.7300 12.7942 14.4482 14.4691 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1639 ( 2462 PWs) bands (ev): -46.3937 -46.3937 -24.0349 -24.0324 -22.0121 -22.0118 -21.9273 -21.9236 -18.9998 -18.9998 -8.4851 -8.4717 -8.1361 -8.1145 -7.4154 -7.4147 -2.7315 -2.7148 -2.4889 -2.4762 -2.4268 -2.4226 3.3346 3.3363 4.8262 4.8277 5.2064 5.2107 5.2881 5.3153 5.4982 5.5711 6.2663 6.3055 7.1994 7.2066 7.2169 7.2225 7.5109 7.5139 11.4565 11.5085 12.6954 12.7406 12.8428 12.8856 15.3530 15.3710 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3278 ( 2458 PWs) bands (ev): -46.3927 -46.3927 -24.0490 -24.0465 -22.0464 -22.0448 -21.9303 -21.9278 -18.9953 -18.9953 -8.2652 -8.2566 -7.8502 -7.8482 -7.4243 -7.4243 -2.7736 -2.7562 -2.5376 -2.5332 -2.4698 -2.4562 3.3035 3.3049 4.0947 4.0969 4.2826 4.2834 5.0641 5.0679 5.1727 5.1735 6.0789 6.0856 7.3357 7.3370 7.4671 7.4681 7.9580 7.9587 12.3137 12.3556 12.7654 12.7778 13.2818 13.2908 16.1514 16.1725 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4918 ( 2444 PWs) bands (ev): -46.3920 -46.3920 -24.0562 -24.0537 -22.0642 -22.0622 -21.9305 -21.9283 -18.9931 -18.9931 -8.2263 -8.2114 -7.6346 -7.6244 -7.4219 -7.4206 -2.7909 -2.7733 -2.5508 -2.5453 -2.5102 -2.4864 3.1783 3.1788 3.5561 3.5576 4.0624 4.0636 4.9092 4.9188 5.1844 5.1846 6.0434 6.0598 7.3914 7.3936 7.4963 7.4968 8.1747 8.1751 12.7354 12.7690 12.8248 12.8276 13.5809 13.5866 16.2305 16.2535 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2460 PWs) bands (ev): -46.3936 -46.3936 -24.0356 -24.0321 -21.9810 -21.9753 -21.9643 -21.9641 -19.0005 -19.0004 -8.5759 -8.5622 -7.7776 -7.7462 -7.6701 -7.6650 -2.7253 -2.7124 -2.4823 -2.4702 -2.4401 -2.4144 3.8407 3.8459 4.1890 4.2096 4.5302 4.5338 5.6313 5.6515 5.7701 5.7743 6.5316 6.5487 6.8891 6.8896 7.0229 7.0488 8.0343 8.0355 11.9318 12.0183 12.1570 12.1831 12.8479 12.8663 14.6953 14.7323 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1639 ( 2461 PWs) bands (ev): -46.3931 -46.3931 -24.0424 -24.0389 -22.0016 -21.9959 -21.9631 -21.9630 -18.9977 -18.9976 -8.3616 -8.3493 -7.7675 -7.7387 -7.6577 -7.6530 -2.7690 -2.7558 -2.5409 -2.5396 -2.4394 -2.4242 3.8344 3.8401 4.1552 4.1725 4.5787 4.5844 5.1759 5.1945 5.3666 5.3706 5.8932 5.9237 7.2370 7.2423 7.3307 7.3320 8.0325 8.0338 12.2155 12.2832 12.3762 12.3978 12.8698 12.8931 15.7632 15.7874 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3278 ( 2445 PWs) bands (ev): -46.3919 -46.3919 -24.0564 -24.0528 -22.0421 -22.0362 -21.9604 -21.9603 -18.9920 -18.9919 -7.9244 -7.9140 -7.7128 -7.7126 -7.6262 -7.6257 -2.8416 -2.8275 -2.6174 -2.6157 -2.5144 -2.4983 3.7945 3.8041 3.8285 3.8320 4.3671 4.3732 4.8123 4.8126 4.9131 4.9147 4.9499 4.9540 7.7385 7.7390 7.8226 7.8228 8.0340 8.0360 12.7668 12.8251 12.9117 12.9257 12.9692 13.0352 17.2114 17.2212 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.4918 ( 2430 PWs) bands (ev): -46.3912 -46.3912 -24.0636 -24.0599 -22.0617 -22.0558 -21.9589 -21.9589 -18.9891 -18.9891 -7.8134 -7.7651 -7.6519 -7.6259 -7.5603 -7.5468 -2.8708 -2.8563 -2.6373 -2.6255 -2.5865 -2.5602 3.2881 3.2895 3.8058 3.8130 4.2362 4.2429 4.6842 4.7063 4.7546 4.7625 4.9160 4.9163 7.9113 7.9121 7.9817 7.9840 8.0383 8.0420 12.8913 12.9122 13.2220 13.2386 13.3029 13.3397 17.2981 17.3213 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2472 PWs) bands (ev): -46.3932 -46.3932 -24.0429 -24.0405 -21.9951 -21.9937 -21.9737 -21.9684 -18.9969 -18.9969 -8.5543 -8.5434 -7.7425 -7.7202 -7.4306 -7.4282 -2.7283 -2.7143 -2.4876 -2.4844 -2.4341 -2.4231 3.2943 3.2986 4.0866 4.1051 4.2183 4.2183 5.5246 5.5292 5.6460 5.6645 6.6613 6.6829 6.7465 6.7485 6.9860 7.0021 8.1660 8.1668 12.0517 12.1130 12.6730 12.6925 13.2548 13.2699 14.6766 14.7046 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1639 ( 2462 PWs) bands (ev): -46.3925 -46.3925 -24.0496 -24.0472 -22.0092 -22.0083 -21.9776 -21.9746 -18.9941 -18.9941 -8.3385 -8.3287 -7.7240 -7.7036 -7.4204 -7.4183 -2.7803 -2.7655 -2.5463 -2.5418 -2.4719 -2.4613 3.2941 3.2983 4.0642 4.0812 4.3154 4.3157 5.0917 5.0944 5.2512 5.2709 5.8751 5.9010 7.2699 7.2748 7.2877 7.2896 8.1695 8.1705 12.3177 12.3635 12.8454 12.8669 13.2737 13.2916 15.7449 15.7628 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3278 ( 2436 PWs) bands (ev): -46.3912 -46.3912 -24.0634 -24.0608 -22.0477 -22.0449 -21.9769 -21.9757 -18.9885 -18.9885 -7.8845 -7.8779 -7.6654 -7.6643 -7.3976 -7.3972 -2.8734 -2.8561 -2.6418 -2.6372 -2.5774 -2.5642 3.2813 3.2849 3.8248 3.8348 4.4381 4.4398 4.4505 4.4528 4.6757 4.6769 4.9666 4.9716 7.7865 7.7877 7.9293 7.9312 8.1792 8.1811 12.9064 12.9407 13.2317 13.2852 13.3510 13.4004 17.1066 17.1153 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.4918 ( 2436 PWs) bands (ev): -46.3907 -46.3907 -24.0704 -24.0678 -22.0671 -22.0639 -21.9759 -21.9749 -18.9857 -18.9857 -7.7355 -7.6877 -7.5883 -7.5440 -7.3819 -7.3791 -2.9145 -2.8956 -2.6710 -2.6645 -2.6592 -2.6330 3.1876 3.1884 3.4452 3.4479 4.2436 4.2493 4.3547 4.3558 4.6866 4.6868 4.7892 4.8052 7.9771 7.9773 8.1537 8.1611 8.1942 8.2018 13.2441 13.2753 13.3252 13.3452 13.6342 13.6498 17.0665 17.0978 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2464 PWs) bands (ev): -46.3924 -46.3924 -24.0493 -24.0493 -22.0003 -22.0003 -21.9879 -21.9879 -18.9942 -18.9942 -8.5170 -8.5170 -7.5024 -7.5024 -7.3961 -7.3961 -2.7357 -2.7357 -2.5091 -2.5091 -2.4237 -2.4237 3.1411 3.1411 3.5624 3.5624 3.9365 3.9365 5.4684 5.4684 5.4896 5.4896 6.7782 6.7782 6.8159 6.8159 6.8294 6.8294 8.3803 8.3803 12.6550 12.6550 12.7272 12.7272 13.6131 13.6131 14.6561 14.6561 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1639 ( 2468 PWs) bands (ev): -46.3920 -46.3920 -24.0560 -24.0560 -22.0088 -22.0088 -21.9990 -21.9990 -18.9912 -18.9912 -8.3001 -8.3001 -7.4840 -7.4840 -7.3791 -7.3791 -2.7933 -2.7933 -2.5646 -2.5646 -2.4997 -2.4997 3.1442 3.1442 3.5557 3.5557 4.0804 4.0804 5.0988 5.0988 5.1134 5.1134 5.8265 5.8265 7.2947 7.2947 7.3111 7.3111 8.3887 8.3887 12.8387 12.8387 12.9111 12.9111 13.6313 13.6313 15.7205 15.7205 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3278 ( 2428 PWs) bands (ev): -46.3905 -46.3905 -24.0695 -24.0695 -22.0494 -22.0494 -21.9963 -21.9963 -18.9850 -18.9850 -7.8351 -7.8351 -7.4398 -7.4398 -7.3443 -7.3443 -2.9086 -2.9086 -2.6754 -2.6754 -2.6435 -2.6435 3.1504 3.1504 3.4614 3.4614 4.3636 4.3636 4.3660 4.3660 4.6606 4.6606 4.6669 4.6669 7.9395 7.9395 7.9536 7.9536 8.4057 8.4057 13.3029 13.3029 13.3728 13.3728 13.6702 13.6702 16.9068 16.9068 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4918 ( 2456 PWs) bands (ev): -46.3903 -46.3903 -24.0765 -24.0765 -22.0693 -22.0693 -21.9950 -21.9950 -18.9820 -18.9820 -7.5993 -7.5993 -7.3971 -7.3971 -7.3264 -7.3264 -2.9663 -2.9663 -2.7309 -2.7309 -2.7121 -2.7121 3.1535 3.1535 3.2067 3.2067 3.9319 3.9319 4.4996 4.4996 4.5031 4.5031 4.5035 4.5035 8.1945 8.1945 8.2067 8.2067 8.4144 8.4144 13.6090 13.6090 13.6223 13.6223 13.7440 13.7440 16.9714 16.9715 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3769 ev ! total energy = -274.54924853 Ry Harris-Foulkes estimate = -274.54924852 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.42160940 Ry hartree contribution = 58.64248600 Ry xc contribution = -52.33121084 Ry ewald contribution = -205.43891428 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbO3.save init_run : 5.65s CPU 10.12s WALL ( 1 calls) electrons : 50.32s CPU 52.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.18s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.61s CPU 39.47s WALL ( 11 calls) sum_band : 5.98s CPU 6.09s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.80s CPU 0.81s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 920 calls) cegterg : 37.46s CPU 38.07s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.44s WALL ( 440 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 22.23s CPU 22.81s WALL ( 1920 calls) s_psi : 2.87s CPU 2.82s WALL ( 1920 calls) g_psi : 0.06s CPU 0.04s WALL ( 1440 calls) cdiaghg : 11.13s CPU 11.48s WALL ( 1880 calls) cegterg:over : 1.38s CPU 1.36s WALL ( 1440 calls) cegterg:upda : 1.11s CPU 1.07s WALL ( 1440 calls) cegterg:last : 0.49s CPU 0.46s WALL ( 440 calls) cdiaghg:chol : 0.62s CPU 0.56s WALL ( 1880 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 1880 calls) cdiaghg:para : 0.84s CPU 0.83s WALL ( 3760 calls) Called by h_psi: h_psi:vloc : 18.76s CPU 19.34s WALL ( 1920 calls) h_psi:vnl : 3.42s CPU 3.43s WALL ( 1920 calls) add_vuspsi : 1.59s CPU 1.67s WALL ( 1920 calls) General routines calbec : 2.41s CPU 2.37s WALL ( 2360 calls) fft : 0.07s CPU 0.08s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 20.97s CPU 21.51s WALL ( 261812 calls) interpolate : 0.05s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 11.43s CPU 11.64s WALL ( 262260 calls) PWSCF : 1m 5.26s CPU 7m51.90s WALL This run was terminated on: 17:27:57 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=