Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:18:50 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 5 898 404 67 Max 32 19 6 903 418 72 Sum 1481 877 261 43205 19685 3295 bravais-lattice index = 14 lattice parameter (alat) = 7.5549 a.u. unit-cell volume = 438.3936 (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)= 7.554898 celldm(2)= 1.000000 celldm(3)= 1.016666 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 1.016666 ) 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 0.983607 ) 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 0.1639345), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3278690), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4918034), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1639345), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3278690), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4918034), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1639345), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3278690), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4918034), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1639345), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3278690), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4918034), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1639345), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3278690), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4918034), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1639345), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3278690), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4918034), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1639345), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3278690), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4918034), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1639345), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3278690), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4918034), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1639345), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3278690), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4918034), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1639345), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3278690), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4918034), 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: 43205 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 ( 114, 48) NL pseudopotentials 0.10 Mb ( 57, 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 ( 114, 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 50.3 secs per-process dynamical memory: 29.7 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 57.4 secs total energy = -274.08487714 Ry Harris-Foulkes estimate = -274.94291427 Ry estimated scf accuracy < 1.95285853 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 3.2 total cpu time spent up to now is 61.8 secs total energy = -274.52986380 Ry Harris-Foulkes estimate = -274.55282362 Ry estimated scf accuracy < 0.08386638 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 66.4 secs total energy = -274.54763193 Ry Harris-Foulkes estimate = -274.55041452 Ry estimated scf accuracy < 0.01964996 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70.2 secs total energy = -274.54879073 Ry Harris-Foulkes estimate = -274.54903366 Ry estimated scf accuracy < 0.00359933 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-06, avg # of iterations = 4.8 total cpu time spent up to now is 74.9 secs total energy = -274.54934537 Ry Harris-Foulkes estimate = -274.54940174 Ry estimated scf accuracy < 0.00030520 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.63E-07, avg # of iterations = 3.7 total cpu time spent up to now is 79.5 secs total energy = -274.54942531 Ry Harris-Foulkes estimate = -274.54941783 Ry estimated scf accuracy < 0.00004777 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 83.6 secs total energy = -274.54943731 Ry Harris-Foulkes estimate = -274.54943508 Ry estimated scf accuracy < 0.00000599 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.1 total cpu time spent up to now is 88.2 secs total energy = -274.54943903 Ry Harris-Foulkes estimate = -274.54943903 Ry estimated scf accuracy < 0.00000097 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.9 secs total energy = -274.54943931 Ry Harris-Foulkes estimate = -274.54943922 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 3.5 total cpu time spent up to now is 96.8 secs total energy = -274.54943938 Ry Harris-Foulkes estimate = -274.54943941 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.7 total cpu time spent up to now is 100.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2501 PWs) bands (ev): -46.4262 -46.4262 -24.0124 -24.0124 -21.9660 -21.9660 -21.8790 -21.8790 -19.0504 -19.0504 -8.8025 -8.8025 -8.3729 -8.3729 -8.3409 -8.3409 -2.7656 -2.7656 -2.5050 -2.5050 -2.5031 -2.5031 5.9643 5.9643 6.1620 6.1620 6.1768 6.1768 6.8045 6.8045 6.8280 6.8280 7.2308 7.2308 7.3538 7.3538 7.5384 7.5384 7.5788 7.5788 9.9717 9.9717 10.5589 10.5589 10.6378 10.6378 13.8533 13.8533 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 ( 2473 PWs) bands (ev): -46.4254 -46.4254 -24.0200 -24.0200 -21.9871 -21.9871 -21.8778 -21.8778 -19.0442 -19.0442 -8.7477 -8.7477 -8.3360 -8.3360 -8.2392 -8.2392 -2.7494 -2.7494 -2.4960 -2.4960 -2.4788 -2.4788 5.3583 5.3583 5.9224 5.9224 6.0180 6.0180 6.5929 6.5929 6.6400 6.6400 6.9489 6.9489 7.1237 7.1237 7.5498 7.5498 7.6015 7.6015 9.9990 9.9990 11.0823 11.0823 11.1586 11.1586 13.8600 13.8600 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 0.3279 ( 2473 PWs) bands (ev): -46.4244 -46.4244 -24.0355 -24.0355 -22.0281 -22.0281 -21.8757 -21.8757 -19.0321 -19.0321 -8.7386 -8.7386 -8.3263 -8.3263 -7.8337 -7.8337 -2.7204 -2.7204 -2.4818 -2.4818 -2.4222 -2.4222 3.9487 3.9487 5.6152 5.6152 5.6735 5.6735 6.3585 6.3585 6.4472 6.4472 6.5155 6.5155 6.9217 6.9217 7.5400 7.5400 7.6037 7.6037 10.0523 10.0523 12.0735 12.0735 12.1516 12.1516 13.8715 13.8715 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): -46.4234 -46.4234 -24.0433 -24.0433 -22.0479 -22.0479 -21.8745 -21.8745 -19.0260 -19.0260 -8.7525 -8.7525 -8.3214 -8.3214 -7.5892 -7.5892 -2.7072 -2.7072 -2.4747 -2.4747 -2.3917 -2.3917 3.2845 3.2845 5.4651 5.4651 5.5109 5.5109 6.2753 6.2753 6.3589 6.3589 6.3832 6.3832 6.8261 6.8261 7.5307 7.5307 7.5988 7.5988 10.0794 10.0794 12.5727 12.5727 12.6532 12.6532 13.8772 13.8772 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): -46.4252 -46.4252 -24.0214 -24.0191 -21.9762 -21.9717 -21.8968 -21.8959 -19.0437 -19.0434 -8.7615 -8.7544 -8.3608 -8.3585 -8.1837 -8.1714 -2.7513 -2.7482 -2.4961 -2.4956 -2.4816 -2.4783 5.3953 5.4096 5.9787 6.0087 6.1036 6.1109 6.4210 6.4390 6.6975 6.7054 7.1310 7.1319 7.1651 7.1719 7.1942 7.1943 7.3752 7.4096 10.5574 10.6014 10.7340 10.7849 10.9363 10.9884 13.9406 13.9486 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 ( 2475 PWs) bands (ev): -46.4248 -46.4248 -24.0289 -24.0265 -21.9967 -21.9923 -21.8959 -21.8952 -19.0386 -19.0383 -8.6733 -8.6709 -8.2615 -8.2552 -8.1736 -8.1577 -2.7431 -2.7409 -2.4982 -2.4973 -2.4569 -2.4550 5.1803 5.2229 5.3649 5.4474 5.9263 5.9307 6.1066 6.1317 6.4760 6.4761 7.0001 7.0039 7.1545 7.1555 7.2226 7.2262 7.3507 7.3577 10.7199 10.7337 11.1408 11.1570 11.3408 11.3852 14.3604 14.3662 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 0.3279 ( 2466 PWs) bands (ev): -46.4237 -46.4237 -24.0441 -24.0416 -22.0370 -22.0326 -21.8939 -21.8934 -19.0285 -19.0283 -8.6304 -8.6257 -8.1918 -8.1896 -7.8429 -7.8422 -2.7236 -2.7235 -2.4841 -2.4840 -2.4275 -2.4274 3.9347 3.9370 4.9549 4.9581 5.5938 5.5988 5.7881 5.8068 6.2513 6.2568 6.7442 6.7555 7.1459 7.1481 7.2476 7.2482 7.3712 7.3727 10.7784 10.7801 12.1115 12.1133 12.2074 12.2463 14.5073 14.5200 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): -46.4232 -46.4232 -24.0519 -24.0493 -22.0566 -22.0521 -21.8928 -21.8923 -19.0235 -19.0234 -8.6346 -8.6281 -8.1888 -8.1861 -7.6038 -7.6002 -2.7137 -2.7120 -2.4738 -2.4733 -2.4183 -2.4171 3.2808 3.2829 4.7622 4.7744 5.4348 5.4393 5.7173 5.7477 6.1794 6.1860 6.6579 6.6706 7.1301 7.1322 7.2499 7.2514 7.3395 7.3398 10.8013 10.8017 12.6008 12.6009 12.6779 12.7175 14.5339 14.5509 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): -46.4239 -46.4239 -24.0377 -24.0354 -22.0055 -22.0003 -21.9172 -21.9155 -19.0302 -19.0299 -8.7622 -8.7578 -8.3479 -8.3472 -7.7064 -7.6942 -2.7215 -2.7186 -2.4777 -2.4775 -2.4327 -2.4291 3.9956 4.0100 5.7577 5.7920 5.9344 5.9455 6.1713 6.2145 6.3232 6.3343 6.5904 6.6027 6.9208 6.9289 6.9420 6.9476 7.2680 7.2748 10.6563 10.6624 11.9296 11.9495 12.0325 12.0692 13.9282 13.9427 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 ( 2461 PWs) bands (ev): -46.4235 -46.4235 -24.0448 -24.0424 -22.0221 -22.0168 -21.9199 -21.9183 -19.0272 -19.0270 -8.6443 -8.6421 -8.2446 -8.2438 -7.7163 -7.7054 -2.7241 -2.7219 -2.4814 -2.4803 -2.4344 -2.4327 3.9687 3.9796 5.0877 5.1068 5.5729 5.5973 5.8350 5.8406 6.0892 6.0927 6.7640 6.7684 6.9633 6.9668 7.0254 7.0294 7.3387 7.3424 11.1592 11.1683 11.9581 11.9723 12.2358 12.2688 14.5258 14.5298 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 0.3279 ( 2456 PWs) bands (ev): -46.4224 -46.4224 -24.0593 -24.0568 -22.0575 -22.0523 -21.9216 -21.9203 -19.0213 -19.0211 -8.5373 -8.5354 -7.8863 -7.8836 -7.7228 -7.7207 -2.7281 -2.7275 -2.4846 -2.4842 -2.4406 -2.4406 3.7464 3.7482 4.1685 4.1728 4.5984 4.6049 5.5070 5.5129 5.8625 5.8689 6.8127 6.8158 6.9722 6.9776 6.9867 6.9920 7.8248 7.8259 11.9477 11.9706 12.1557 12.1806 12.7943 12.8212 14.9430 14.9453 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 ( 2458 PWs) bands (ev): -46.4219 -46.4219 -24.0667 -24.0642 -22.0756 -22.0704 -21.9216 -21.9203 -19.0183 -19.0182 -8.5150 -8.5118 -7.7730 -7.7555 -7.6224 -7.6080 -2.7304 -2.7275 -2.4901 -2.4864 -2.4423 -2.4416 3.2565 3.2608 3.9375 3.9465 4.3779 4.4007 5.3394 5.3443 5.7934 5.7993 6.8474 6.8586 6.9602 6.9688 6.9891 6.9895 7.9631 7.9632 11.9910 11.9952 12.6331 12.6383 13.1534 13.1791 15.0262 15.0296 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): -46.4233 -46.4233 -24.0449 -24.0449 -22.0222 -22.0222 -21.9206 -21.9206 -19.0234 -19.0234 -8.7764 -8.7764 -8.3418 -8.3418 -7.4171 -7.4171 -2.7059 -2.7059 -2.4683 -2.4683 -2.4052 -2.4052 3.3244 3.3244 5.6143 5.6143 5.8376 5.8376 6.1338 6.1338 6.2303 6.2303 6.3146 6.3146 6.8132 6.8132 6.9077 6.9077 7.2437 7.2437 10.6873 10.6873 12.5142 12.5142 12.6575 12.6575 13.9134 13.9134 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): -46.4228 -46.4228 -24.0518 -24.0518 -22.0365 -22.0365 -21.9254 -21.9254 -19.0215 -19.0215 -8.6503 -8.6503 -8.2400 -8.2400 -7.4306 -7.4306 -2.7112 -2.7112 -2.4659 -2.4659 -2.4303 -2.4303 3.3172 3.3172 4.8839 4.8839 5.5096 5.5096 5.7753 5.7753 5.9105 5.9105 6.6640 6.6640 6.9153 6.9153 6.9963 6.9963 7.2860 7.2860 11.1913 11.1913 12.5291 12.5291 12.8004 12.8004 14.5465 14.5465 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 0.3279 ( 2468 PWs) bands (ev): -46.4220 -46.4220 -24.0659 -24.0659 -22.0685 -22.0685 -21.9303 -21.9303 -19.0176 -19.0176 -8.5164 -8.5164 -7.8848 -7.8848 -7.4550 -7.4550 -2.7278 -2.7278 -2.4881 -2.4881 -2.4437 -2.4437 3.2803 3.2803 4.0970 4.0970 4.1658 4.1658 5.4826 5.4826 5.6549 5.6549 6.8585 6.8585 6.9220 6.9220 6.9409 6.9409 7.9393 7.9393 12.1539 12.1539 12.5522 12.5522 13.2333 13.2333 15.0309 15.0309 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): -46.4214 -46.4214 -24.0731 -24.0731 -22.0854 -22.0854 -21.9313 -21.9313 -19.0156 -19.0156 -8.4816 -8.4816 -7.6612 -7.6612 -7.4587 -7.4587 -2.7390 -2.7390 -2.5072 -2.5072 -2.4371 -2.4371 3.1531 3.1531 3.5497 3.5497 3.9018 3.9018 5.3033 5.3033 5.5953 5.5953 6.9153 6.9153 6.9456 6.9456 6.9554 6.9554 8.1544 8.1544 12.5460 12.5460 12.6544 12.6544 13.5315 13.5315 15.1244 15.1244 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 ( 2446 PWs) bands (ev): -46.4243 -46.4243 -24.0296 -24.0264 -21.9804 -21.9752 -21.9176 -21.9175 -19.0380 -19.0376 -8.6963 -8.6805 -8.2551 -8.2263 -8.1396 -8.1373 -2.7471 -2.7404 -2.5022 -2.4997 -2.4596 -2.4496 5.3052 5.3224 5.4297 5.4311 5.9526 5.9674 6.1632 6.1882 6.3601 6.3632 6.4892 6.4957 7.1816 7.1885 7.3902 7.4391 7.4930 7.4940 10.7960 10.8922 11.0187 11.0516 11.2236 11.2656 14.3423 14.3651 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 ( 2472 PWs) bands (ev): -46.4242 -46.4242 -24.0370 -24.0336 -22.0014 -21.9961 -21.9163 -21.9163 -19.0336 -19.0333 -8.5552 -8.5453 -8.1948 -8.1721 -8.1299 -8.1273 -2.7505 -2.7447 -2.5175 -2.5172 -2.4319 -2.4249 5.1145 5.1830 5.2281 5.2858 5.3553 5.4142 5.9964 6.0057 6.0751 6.0782 6.4225 6.4497 7.2227 7.2297 7.3247 7.3318 7.4968 7.4987 11.1031 11.1572 11.3801 11.3990 11.4167 11.4855 15.3462 15.3633 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 0.3279 ( 2458 PWs) bands (ev): -46.4230 -46.4230 -24.0519 -24.0484 -22.0421 -22.0365 -21.9137 -21.9137 -19.0249 -19.0247 -8.4576 -8.4474 -8.1198 -8.1195 -7.8433 -7.8424 -2.7477 -2.7437 -2.5173 -2.5160 -2.4219 -2.4163 3.9290 3.9318 4.8874 4.8893 5.0229 5.0291 5.6871 5.6984 5.8397 5.8405 6.3894 6.3894 7.2184 7.2188 7.3427 7.3464 7.4942 7.4963 11.2414 11.2495 12.1970 12.2122 12.2695 12.3020 15.4214 15.4460 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): -46.4226 -46.4226 -24.0595 -24.0560 -22.0618 -22.0561 -21.9124 -21.9124 -19.0207 -19.0205 -8.4574 -8.4430 -8.1122 -8.1116 -7.6093 -7.6036 -2.7427 -2.7399 -2.4991 -2.4957 -2.4399 -2.4338 3.2829 3.2852 4.6911 4.7028 4.8872 4.8950 5.6052 5.6279 5.7859 5.7891 6.3988 6.4042 7.1932 7.1938 7.3353 7.3390 7.4570 7.4605 11.2744 11.2781 12.6571 12.6692 12.7331 12.7635 15.4186 15.4468 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 ( 2466 PWs) bands (ev): -46.4234 -46.4234 -24.0456 -24.0423 -22.0039 -21.9986 -21.9444 -21.9407 -19.0266 -19.0263 -8.6693 -8.6531 -8.2100 -8.1857 -7.7155 -7.7031 -2.7323 -2.7208 -2.4910 -2.4806 -2.4405 -2.4268 3.9852 3.9990 5.1625 5.1687 5.5847 5.5923 5.7431 5.7607 6.0712 6.1043 6.4649 6.4734 6.8435 6.8508 7.2949 7.3434 7.4987 7.5014 10.9503 11.0178 11.9925 12.0536 12.1881 12.2339 14.4274 14.4557 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 ( 2462 PWs) bands (ev): -46.4229 -46.4229 -24.0526 -24.0492 -22.0212 -22.0158 -21.9461 -21.9432 -19.0237 -19.0234 -8.4943 -8.4809 -8.1614 -8.1400 -7.7179 -7.7068 -2.7524 -2.7413 -2.5223 -2.5161 -2.4273 -2.4175 3.9633 3.9740 4.9826 5.0021 5.2400 5.2619 5.4771 5.4888 5.5884 5.6388 6.2408 6.2799 7.1967 7.2093 7.2738 7.2822 7.5293 7.5318 11.3827 11.4360 12.1415 12.2023 12.2753 12.3369 15.3393 15.3589 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 0.3279 ( 2459 PWs) bands (ev): -46.4219 -46.4219 -24.0669 -24.0634 -22.0582 -22.0526 -21.9461 -21.9441 -19.0178 -19.0177 -8.3063 -8.2974 -7.8704 -7.8673 -7.7093 -7.7076 -2.7804 -2.7695 -2.5547 -2.5486 -2.4521 -2.4410 3.7641 3.7655 4.1593 4.1608 4.6099 4.6228 5.0618 5.0747 5.3784 5.3850 6.0616 6.0680 7.2990 7.3025 7.4542 7.4567 7.8335 7.8349 12.1485 12.2030 12.3083 12.3600 12.8267 12.8553 16.0485 16.0697 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 ( 2460 PWs) bands (ev): -46.4214 -46.4214 -24.0742 -24.0707 -22.0769 -22.0713 -21.9454 -21.9437 -19.0149 -19.0148 -8.2806 -8.2661 -7.7542 -7.7351 -7.6113 -7.5944 -2.7896 -2.7788 -2.5536 -2.5436 -2.4905 -2.4741 3.2687 3.2719 3.9663 3.9760 4.4102 4.4322 4.9191 4.9271 5.3567 5.3627 6.0399 6.0538 7.3400 7.3462 7.4445 7.4494 7.9708 7.9713 12.2392 12.2511 12.7289 12.7613 13.1846 13.2105 16.1182 16.1424 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): -46.4229 -46.4229 -24.0533 -24.0510 -22.0209 -22.0202 -21.9488 -21.9444 -19.0209 -19.0209 -8.6746 -8.6589 -8.2063 -8.1823 -7.4294 -7.4287 -2.7231 -2.7072 -2.4810 -2.4601 -2.4353 -2.4306 3.3151 3.3168 4.9715 4.9743 5.5050 5.5141 5.5977 5.6056 5.9740 6.0099 6.5693 6.5806 6.5883 6.5894 7.2768 7.3272 7.4486 7.4503 10.9814 11.0467 12.5883 12.6520 12.7066 12.7675 14.4054 14.4253 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 ( 2464 PWs) bands (ev): -46.4223 -46.4223 -24.0601 -24.0578 -22.0348 -22.0347 -21.9534 -21.9497 -19.0186 -19.0186 -8.4965 -8.4832 -8.1526 -8.1315 -7.4349 -7.4343 -2.7494 -2.7336 -2.5068 -2.4946 -2.4454 -2.4413 3.3100 3.3117 4.8109 4.8125 5.1887 5.1930 5.2879 5.3151 5.4811 5.5534 6.2482 6.2872 7.1864 7.1938 7.2041 7.2095 7.4935 7.4966 11.4192 11.4695 12.6722 12.7171 12.8153 12.8579 15.3114 15.3283 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 0.3279 ( 2466 PWs) bands (ev): -46.4214 -46.4214 -24.0741 -24.0717 -22.0684 -22.0670 -21.9570 -21.9545 -19.0142 -19.0142 -8.2834 -8.2753 -7.8613 -7.8595 -7.4436 -7.4436 -2.7913 -2.7748 -2.5554 -2.5511 -2.4879 -2.4750 3.2788 3.2801 4.0837 4.0861 4.2697 4.2706 5.0681 5.0721 5.1531 5.1541 6.0466 6.0529 7.3224 7.3234 7.4462 7.4472 7.9472 7.9478 12.2788 12.3190 12.7423 12.7543 13.2560 13.2648 16.1166 16.1367 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 ( 2448 PWs) bands (ev): -46.4206 -46.4206 -24.0812 -24.0788 -22.0861 -22.0843 -21.9574 -21.9552 -19.0119 -19.0119 -8.2454 -8.2315 -7.6456 -7.6361 -7.4406 -7.4394 -2.8085 -2.7917 -2.5684 -2.5634 -2.5278 -2.5052 3.1574 3.1579 3.5417 3.5430 4.0498 4.0509 4.9150 4.9245 5.1646 5.1649 6.0089 6.0248 7.3770 7.3791 7.4754 7.4759 8.1632 8.1636 12.7058 12.7413 12.7937 12.7997 13.5563 13.5618 16.1993 16.2214 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 ( 2468 PWs) bands (ev): -46.4223 -46.4223 -24.0608 -24.0576 -22.0029 -21.9975 -21.9912 -21.9910 -19.0193 -19.0192 -8.5838 -8.5704 -7.7966 -7.7662 -7.6898 -7.6848 -2.7432 -2.7310 -2.5002 -2.4888 -2.4581 -2.4337 3.8202 3.8251 4.1709 4.1911 4.5121 4.5156 5.6138 5.6329 5.7505 5.7544 6.5261 6.5437 6.8826 6.8831 7.0051 7.0296 8.0128 8.0140 11.9091 11.9931 12.1300 12.1550 12.8238 12.8417 14.6598 14.6952 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 ( 2464 PWs) bands (ev): -46.4217 -46.4217 -24.0676 -24.0643 -22.0232 -22.0178 -21.9902 -21.9901 -19.0165 -19.0164 -8.3702 -8.3580 -7.7865 -7.7585 -7.6774 -7.6728 -2.7867 -2.7742 -2.5587 -2.5574 -2.4577 -2.4433 3.8148 3.8203 4.1393 4.1565 4.5604 4.5658 5.1601 5.1775 5.3479 5.3517 5.8761 5.9059 7.2271 7.2323 7.3216 7.3228 8.0113 8.0126 12.1901 12.2556 12.3497 12.3704 12.8460 12.8685 15.7315 15.7546 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 0.3279 ( 2447 PWs) bands (ev): -46.4205 -46.4205 -24.0815 -24.0780 -22.0636 -22.0580 -21.9874 -21.9874 -19.0109 -19.0108 -7.9359 -7.9261 -7.7305 -7.7304 -7.6457 -7.6452 -2.8589 -2.8456 -2.6348 -2.6333 -2.5322 -2.5170 3.7805 3.7904 3.8135 3.8166 4.3564 4.3620 4.7928 4.7933 4.8924 4.8937 4.9243 4.9287 7.7270 7.7277 7.8099 7.8102 8.0147 8.0168 12.7432 12.8008 12.8858 12.8982 12.9445 13.0084 17.2076 17.2170 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): -46.4198 -46.4198 -24.0885 -24.0850 -22.0832 -22.0775 -21.9860 -21.9860 -19.0080 -19.0080 -7.8298 -7.7850 -7.6682 -7.6456 -7.5740 -7.5602 -2.8880 -2.8743 -2.6545 -2.6435 -2.6034 -2.5788 3.2764 3.2776 3.7902 3.7970 4.2319 4.2389 4.6546 4.6759 4.7322 4.7395 4.8951 4.8954 7.8990 7.8996 7.9604 7.9625 8.0273 8.0308 12.8694 12.8901 13.1951 13.2106 13.2780 13.3133 17.3010 17.3246 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): -46.4217 -46.4217 -24.0682 -24.0659 -22.0198 -22.0181 -21.9980 -21.9926 -19.0157 -19.0157 -8.5623 -8.5516 -7.7617 -7.7401 -7.4500 -7.4477 -2.7462 -2.7329 -2.5055 -2.5025 -2.4526 -2.4421 3.2697 3.2738 4.0679 4.0860 4.2004 4.2004 5.5060 5.5104 5.6270 5.6447 6.6523 6.6745 6.7421 6.7440 6.9717 6.9863 8.1442 8.1450 12.0271 12.0863 12.6455 12.6642 13.2316 13.2461 14.6484 14.6751 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 ( 2464 PWs) bands (ev): -46.4211 -46.4211 -24.0748 -24.0725 -22.0316 -22.0311 -22.0039 -22.0006 -19.0129 -19.0129 -8.3471 -8.3374 -7.7432 -7.7234 -7.4399 -7.4378 -2.7980 -2.7839 -2.5640 -2.5597 -2.4902 -2.4801 3.2695 3.2735 4.0467 4.0634 4.2973 4.2975 5.0760 5.0786 5.2343 5.2529 5.8577 5.8829 7.2613 7.2662 7.2792 7.2810 8.1478 8.1487 12.2915 12.3357 12.8188 12.8394 13.2511 13.2682 15.7196 15.7368 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 0.3279 ( 2440 PWs) bands (ev): -46.4198 -46.4198 -24.0884 -24.0860 -22.0694 -22.0668 -22.0038 -22.0025 -19.0074 -19.0074 -7.8952 -7.8890 -7.6839 -7.6829 -7.4170 -7.4166 -2.8906 -2.8742 -2.6591 -2.6546 -2.5951 -2.5826 3.2565 3.2599 3.8104 3.8205 4.4230 4.4245 4.4367 4.4396 4.6581 4.6593 4.9432 4.9478 7.7755 7.7768 7.9178 7.9197 8.1582 8.1601 12.8802 12.9133 13.2091 13.2614 13.3276 13.3759 17.1025 17.1109 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): -46.4193 -46.4193 -24.0954 -24.0929 -22.0887 -22.0857 -22.0028 -22.0018 -19.0046 -19.0046 -7.7515 -7.7074 -7.5992 -7.5584 -7.4009 -7.3981 -2.9315 -2.9136 -2.6879 -2.6813 -2.6768 -2.6514 3.1660 3.1668 3.4289 3.4313 4.2332 4.2389 4.3410 4.3420 4.6665 4.6667 4.7634 4.7787 7.9652 7.9653 8.1334 8.1396 8.1823 8.1887 13.2197 13.2505 13.3022 13.3225 13.6102 13.6255 17.0633 17.0942 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): -46.4210 -46.4210 -24.0747 -24.0747 -22.0271 -22.0271 -22.0097 -22.0097 -19.0131 -19.0131 -8.5250 -8.5250 -7.5217 -7.5217 -7.4155 -7.4155 -2.7538 -2.7538 -2.5270 -2.5270 -2.4423 -2.4423 3.1153 3.1153 3.5397 3.5397 3.9190 3.9190 5.4494 5.4494 5.4702 5.4702 6.7599 6.7599 6.8117 6.8117 6.8257 6.8257 8.3580 8.3580 12.6271 12.6271 12.6991 12.6991 13.5903 13.5903 14.6360 14.6360 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): -46.4206 -46.4206 -24.0812 -24.0812 -22.0305 -22.0305 -22.0259 -22.0259 -19.0101 -19.0101 -8.3087 -8.3087 -7.5033 -7.5033 -7.3985 -7.3985 -2.8112 -2.8112 -2.5823 -2.5823 -2.5180 -2.5180 3.1183 3.1183 3.5329 3.5329 4.0622 4.0622 5.0826 5.0826 5.0971 5.0971 5.8094 5.8094 7.2871 7.2871 7.3038 7.3038 8.3663 8.3663 12.8115 12.8115 12.8838 12.8838 13.6093 13.6093 15.7027 15.7027 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 0.3279 ( 2456 PWs) bands (ev): -46.4194 -46.4194 -24.0946 -24.0946 -22.0711 -22.0711 -22.0233 -22.0233 -19.0040 -19.0040 -7.8451 -7.8451 -7.4590 -7.4590 -7.3637 -7.3637 -2.9262 -2.9262 -2.6928 -2.6928 -2.6612 -2.6612 3.1245 3.1245 3.4388 3.4388 4.3441 4.3441 4.3506 4.3506 4.6459 4.6459 4.6520 4.6520 7.9291 7.9291 7.9433 7.9433 8.3833 8.3833 13.2775 13.2775 13.3476 13.3476 13.6496 13.6496 16.9033 16.9033 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): -46.4189 -46.4189 -24.1015 -24.1015 -22.0908 -22.0908 -22.0220 -22.0220 -19.0009 -19.0009 -7.6111 -7.6111 -7.4151 -7.4151 -7.3459 -7.3459 -2.9837 -2.9837 -2.7480 -2.7480 -2.7295 -2.7295 3.1276 3.1276 3.1871 3.1871 3.9144 3.9144 4.4834 4.4834 4.4851 4.4851 4.4885 4.4885 8.1830 8.1830 8.1953 8.1953 8.3920 8.3920 13.5852 13.5852 13.6010 13.6010 13.7222 13.7222 16.9685 16.9685 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 9.3761 ev ! total energy = -274.54943940 Ry Harris-Foulkes estimate = -274.54943939 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.55508422 Ry hartree contribution = 58.67960182 Ry xc contribution = -52.32611038 Ry ewald contribution = -205.34784662 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KNbO3.save init_run : 13.13s CPU 19.64s WALL ( 1 calls) electrons : 48.53s CPU 53.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 3.96s WALL ( 1 calls) potinit : 0.02s CPU 1.72s WALL ( 1 calls) Called by electrons: c_bands : 38.38s CPU 39.52s WALL ( 11 calls) sum_band : 5.93s CPU 6.05s 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 : 0.84s CPU 0.84s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 920 calls) cegterg : 37.23s CPU 37.86s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.43s WALL ( 440 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 21.13s CPU 21.70s WALL ( 1924 calls) s_psi : 2.74s CPU 2.79s WALL ( 1924 calls) g_psi : 0.05s CPU 0.04s WALL ( 1444 calls) cdiaghg : 11.25s CPU 11.40s WALL ( 1884 calls) cegterg:over : 1.32s CPU 1.35s WALL ( 1444 calls) cegterg:upda : 1.13s CPU 1.07s WALL ( 1444 calls) cegterg:last : 0.44s CPU 0.46s WALL ( 440 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 1884 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 1884 calls) cdiaghg:para : 0.89s CPU 0.83s WALL ( 3768 calls) Called by h_psi: h_psi:vloc : 17.70s CPU 18.26s WALL ( 1924 calls) h_psi:vnl : 3.40s CPU 3.39s WALL ( 1924 calls) add_vuspsi : 1.68s CPU 1.64s WALL ( 1924 calls) General routines calbec : 2.33s CPU 2.36s WALL ( 2364 calls) fft : 0.09s CPU 0.11s WALL ( 356 calls) ffts : 0.00s CPU 0.02s WALL ( 92 calls) fftw : 19.89s CPU 20.41s WALL ( 260764 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 10.08s CPU 10.59s WALL ( 261212 calls) PWSCF : 1m 8.82s CPU 8m58.03s WALL This run was terminated on: 17:27:46 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=