Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:20:31 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 328 96 26 22170 3532 504 Max 329 97 27 22173 3553 507 Sum 11827 3463 955 798143 127465 18191 bravais-lattice index = 14 lattice parameter (alat) = 16.3919 a.u. unit-cell volume = 2926.5784 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.391861 celldm(2)= 1.000000 celldm(3)= 0.767264 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.767264 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.303333 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Cd 12.00 112.41100 Cd( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3836319 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4344442), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4344442), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4344442), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 798143 G-vectors FFT dimensions: ( 135, 135, 108) Smooth grid: 127465 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.97 Mb ( 900, 216) NL pseudopotentials 4.04 Mb ( 450, 588) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.17 Mb ( 22173) G-vector shells 0.07 Mb ( 9612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.87 Mb ( 900, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 3.88 Mb ( 588, 2, 216) Arrays for rho mixing 6.67 Mb ( 54675, 8) Initial potential from superposition of free atoms starting charge 179.76627, renormalised to 180.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 29.3 secs total energy = -1161.40001170 Ry Harris-Foulkes estimate = -1167.58095120 Ry estimated scf accuracy < 7.74485029 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 5.3 total cpu time spent up to now is 49.7 secs total energy = -1158.37555811 Ry Harris-Foulkes estimate = -1172.48982973 Ry estimated scf accuracy < 42.79888026 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 5.0 total cpu time spent up to now is 66.9 secs total energy = -1165.98176823 Ry Harris-Foulkes estimate = -1166.08544069 Ry estimated scf accuracy < 0.66784808 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.9 secs total energy = -1165.86712038 Ry Harris-Foulkes estimate = -1166.00608083 Ry estimated scf accuracy < 0.42290782 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 5.7 total cpu time spent up to now is 94.9 secs total energy = -1165.87341288 Ry Harris-Foulkes estimate = -1165.90768241 Ry estimated scf accuracy < 0.07546643 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 8.7 total cpu time spent up to now is 118.1 secs total energy = -1165.89193881 Ry Harris-Foulkes estimate = -1165.90501330 Ry estimated scf accuracy < 0.03113496 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.3 total cpu time spent up to now is 131.9 secs total energy = -1165.89750637 Ry Harris-Foulkes estimate = -1165.89752212 Ry estimated scf accuracy < 0.00036920 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 7.7 total cpu time spent up to now is 162.7 secs total energy = -1165.89775557 Ry Harris-Foulkes estimate = -1165.89800433 Ry estimated scf accuracy < 0.00061817 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.4 secs total energy = -1165.89785540 Ry Harris-Foulkes estimate = -1165.89785098 Ry estimated scf accuracy < 0.00001597 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 4.0 total cpu time spent up to now is 193.0 secs total energy = -1165.89785832 Ry Harris-Foulkes estimate = -1165.89786035 Ry estimated scf accuracy < 0.00000783 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 206.8 secs total energy = -1165.89786005 Ry Harris-Foulkes estimate = -1165.89786007 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 4.0 total cpu time spent up to now is 224.2 secs total energy = -1165.89786016 Ry Harris-Foulkes estimate = -1165.89786017 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.3 total cpu time spent up to now is 237.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15969 PWs) bands (ev): -23.6900 -23.6900 -23.5877 -23.5877 -23.5876 -23.5876 -23.5782 -23.5782 -23.5692 -23.5692 -23.5692 -23.5692 -23.4921 -23.4921 -23.4664 -23.4664 -23.4664 -23.4664 -23.4605 -23.4605 -23.4473 -23.4473 -23.4472 -23.4472 -9.5917 -9.5917 -9.4568 -9.4568 -9.4063 -9.4063 -9.3995 -9.3995 -9.3987 -9.3987 -9.3214 -9.3214 -9.3191 -9.3191 -9.2053 -9.2053 -7.5819 -7.5819 -7.5748 -7.5748 -7.5564 -7.5564 -7.5430 -7.5430 -7.4725 -7.4725 -7.4282 -7.4282 -7.3403 -7.3403 -7.3336 -7.3336 -7.3047 -7.3047 -7.2728 -7.2728 -7.2598 -7.2598 -7.1535 -7.1535 -7.1173 -7.1173 -7.1059 -7.1059 -7.0772 -7.0772 -7.0770 -7.0770 -7.0434 -7.0434 -7.0424 -7.0424 -7.0053 -7.0053 -6.9594 -6.9594 -6.9363 -6.9363 -6.9190 -6.9190 -6.9085 -6.9085 -6.8583 -6.8583 -6.8184 -6.8184 -6.7402 -6.7402 -6.7304 -6.7304 -6.7214 -6.7214 -6.7192 -6.7192 -6.7117 -6.7117 -6.6973 -6.6973 -6.6545 -6.6545 -6.6351 -6.6351 -6.5906 -6.5906 -6.5809 -6.5809 -6.5008 -6.5008 -0.9126 -0.9126 -0.9093 -0.9093 -0.9036 -0.9036 -0.8869 -0.8869 -0.2692 -0.2692 -0.2628 -0.2628 -0.2526 -0.2526 -0.2459 -0.2459 -0.2376 -0.2376 -0.2320 -0.2320 3.0869 3.0869 3.1144 3.1144 4.3624 4.3624 4.3922 4.3922 4.6659 4.6659 4.7170 4.7170 4.7918 4.7918 4.8128 4.8128 5.3013 5.3013 5.3095 5.3095 5.3209 5.3209 5.3521 5.3521 5.3645 5.3645 5.3950 5.3950 5.4105 5.4105 5.5165 5.5165 5.5230 5.5230 5.5803 5.5803 5.6266 5.6266 5.6361 5.6361 5.6594 5.6594 5.7187 5.7187 5.7190 5.7190 5.7458 5.7458 7.4549 7.4549 9.7828 9.7828 9.8783 9.8783 10.2889 10.2889 10.6346 10.6346 10.6365 10.6365 10.8800 10.8800 10.9263 10.9263 11.0477 11.0477 11.0545 11.0545 11.5186 11.5186 11.6421 11.6421 11.6849 11.6849 11.7494 11.7494 11.7648 11.7648 11.8294 11.8294 12.0916 12.0916 12.2748 12.2748 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4344 ( 15898 PWs) bands (ev): -23.6666 -23.6666 -23.6132 -23.6132 -23.5811 -23.5811 -23.5811 -23.5811 -23.5719 -23.5719 -23.5719 -23.5719 -23.4772 -23.4772 -23.4639 -23.4639 -23.4636 -23.4636 -23.4636 -23.4636 -23.4540 -23.4540 -23.4540 -23.4540 -9.5710 -9.5710 -9.4728 -9.4728 -9.3910 -9.3910 -9.3897 -9.3897 -9.3713 -9.3713 -9.3531 -9.3531 -9.3509 -9.3509 -9.2526 -9.2526 -7.5372 -7.5372 -7.5117 -7.5117 -7.4977 -7.4977 -7.4766 -7.4766 -7.4119 -7.4119 -7.3937 -7.3937 -7.3594 -7.3594 -7.3391 -7.3391 -7.2775 -7.2775 -7.2744 -7.2744 -7.2326 -7.2326 -7.1644 -7.1644 -7.1580 -7.1580 -7.1564 -7.1564 -7.0906 -7.0906 -7.0821 -7.0821 -7.0632 -7.0632 -7.0393 -7.0393 -7.0343 -7.0343 -6.9995 -6.9995 -6.9480 -6.9480 -6.9369 -6.9369 -6.8752 -6.8752 -6.8747 -6.8747 -6.8047 -6.8047 -6.7795 -6.7795 -6.7697 -6.7697 -6.7211 -6.7211 -6.7194 -6.7194 -6.7161 -6.7161 -6.6531 -6.6531 -6.6408 -6.6408 -6.6402 -6.6402 -6.6027 -6.6027 -6.5993 -6.5993 -6.5377 -6.5377 -0.9101 -0.9101 -0.9075 -0.9075 -0.9062 -0.9062 -0.8933 -0.8933 -0.2675 -0.2675 -0.2588 -0.2588 -0.2584 -0.2584 -0.2461 -0.2461 -0.2438 -0.2438 -0.2385 -0.2385 3.1014 3.1014 3.1071 3.1071 4.5042 4.5042 4.5348 4.5348 4.6984 4.6984 4.7030 4.7030 4.7395 4.7395 4.7645 4.7645 5.2304 5.2304 5.2432 5.2432 5.2564 5.2564 5.2712 5.2712 5.3924 5.3924 5.4027 5.4027 5.4090 5.4090 5.4448 5.4448 5.4462 5.4462 5.5134 5.5134 5.5271 5.5271 5.5759 5.5759 5.6987 5.6987 5.7015 5.7015 5.7402 5.7402 5.7415 5.7415 8.1423 8.1423 9.1684 9.1684 9.9965 9.9965 10.2384 10.2384 10.8972 10.8972 10.8995 10.8995 11.0243 11.0243 11.0908 11.0908 11.0935 11.0935 11.2019 11.2019 11.3427 11.3427 11.5467 11.5467 11.7971 11.7971 11.8361 11.8361 11.8441 11.8441 11.8572 11.8572 12.1560 12.1560 12.2764 12.2764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15933 PWs) bands (ev): -23.6692 -23.6692 -23.6191 -23.6191 -23.5972 -23.5972 -23.5728 -23.5728 -23.5670 -23.5670 -23.5580 -23.5580 -23.5027 -23.5027 -23.4801 -23.4801 -23.4684 -23.4684 -23.4469 -23.4469 -23.4462 -23.4462 -23.4342 -23.4342 -9.5546 -9.5528 -9.4748 -9.4743 -9.4353 -9.4348 -9.4063 -9.4037 -9.4030 -9.4000 -9.3284 -9.3237 -9.2820 -9.2815 -9.2174 -9.2161 -7.6263 -7.6023 -7.5933 -7.5784 -7.5552 -7.5394 -7.5113 -7.4991 -7.4653 -7.4498 -7.4243 -7.4162 -7.4010 -7.3700 -7.3649 -7.3301 -7.3211 -7.3049 -7.2857 -7.2714 -7.2442 -7.2232 -7.2229 -7.1877 -7.1666 -7.1639 -7.1623 -7.1128 -7.1100 -7.0995 -7.0815 -7.0575 -7.0430 -7.0401 -7.0107 -7.0094 -6.9859 -6.9804 -6.9598 -6.9553 -6.9196 -6.9109 -6.8939 -6.8748 -6.8478 -6.8393 -6.8162 -6.8022 -6.7983 -6.7933 -6.7692 -6.7603 -6.7408 -6.7356 -6.7261 -6.7214 -6.7135 -6.7091 -6.7079 -6.6933 -6.6798 -6.6792 -6.6664 -6.6573 -6.6459 -6.6449 -6.6060 -6.6018 -6.5995 -6.5892 -6.5397 -6.5374 -0.9156 -0.9142 -0.9096 -0.9059 -0.9033 -0.9002 -0.8944 -0.8942 -0.2674 -0.2649 -0.2629 -0.2585 -0.2559 -0.2528 -0.2502 -0.2498 -0.2476 -0.2412 -0.2391 -0.2362 3.1493 3.1509 3.1678 3.1693 4.4007 4.4319 4.5146 4.5212 4.5581 4.5905 4.7333 4.7529 4.7992 4.8110 4.8469 4.8631 5.2258 5.2261 5.2919 5.2933 5.2989 5.3041 5.3255 5.3284 5.3599 5.3617 5.3693 5.3707 5.4271 5.4329 5.4561 5.4568 5.4818 5.4883 5.5034 5.5092 5.5141 5.5194 5.6088 5.6109 5.6452 5.6484 5.6598 5.6662 5.6919 5.6936 5.7447 5.7501 8.0591 8.0602 9.3337 9.3353 9.8520 9.8524 10.0368 10.0368 10.5982 10.5984 10.7074 10.7093 10.9786 10.9819 11.0491 11.0524 11.1179 11.1210 11.1784 11.1807 11.4977 11.5026 11.5171 11.5173 11.5605 11.5624 11.6179 11.6228 11.7716 11.7792 11.8979 11.9002 11.9663 11.9699 12.4833 12.4999 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4344 ( 15929 PWs) bands (ev): -23.6488 -23.6488 -23.6118 -23.6118 -23.5943 -23.5943 -23.5866 -23.5866 -23.5780 -23.5780 -23.5669 -23.5669 -23.4971 -23.4971 -23.4865 -23.4865 -23.4639 -23.4639 -23.4532 -23.4532 -23.4405 -23.4405 -23.4348 -23.4348 -9.5621 -9.5613 -9.5062 -9.5056 -9.4012 -9.4009 -9.3951 -9.3934 -9.3629 -9.3617 -9.3578 -9.3558 -9.2996 -9.2986 -9.2539 -9.2531 -7.5762 -7.5722 -7.5475 -7.5434 -7.5261 -7.5050 -7.4929 -7.4758 -7.4496 -7.4404 -7.4260 -7.4219 -7.3479 -7.3238 -7.3223 -7.2956 -7.2827 -7.2812 -7.2714 -7.2584 -7.2311 -7.2137 -7.1968 -7.1886 -7.1634 -7.1629 -7.1521 -7.1491 -7.1280 -7.1066 -7.0875 -7.0800 -7.0784 -7.0563 -7.0552 -7.0264 -6.9760 -6.9741 -6.9653 -6.9475 -6.9389 -6.9215 -6.8970 -6.8819 -6.8710 -6.8586 -6.8382 -6.8326 -6.8236 -6.8201 -6.7992 -6.7851 -6.7736 -6.7698 -6.7394 -6.7265 -6.7228 -6.7203 -6.7044 -6.7030 -6.6738 -6.6586 -6.6453 -6.6422 -6.6389 -6.6287 -6.6138 -6.6133 -6.6008 -6.5989 -6.5635 -6.5628 -0.9188 -0.9179 -0.9148 -0.9146 -0.8979 -0.8976 -0.8929 -0.8927 -0.2751 -0.2710 -0.2701 -0.2676 -0.2587 -0.2578 -0.2506 -0.2492 -0.2405 -0.2369 -0.2360 -0.2342 3.1412 3.1418 3.1461 3.1469 4.5432 4.5657 4.6236 4.6432 4.6444 4.6555 4.7160 4.7290 4.7521 4.7821 4.7897 4.7948 5.1862 5.1928 5.2097 5.2129 5.2736 5.2738 5.2910 5.2929 5.3225 5.3261 5.3352 5.3381 5.3704 5.3730 5.4102 5.4142 5.4320 5.4331 5.4815 5.4846 5.4880 5.4906 5.5267 5.5304 5.6856 5.6902 5.7095 5.7102 5.7282 5.7295 5.7318 5.7337 8.5216 8.5245 9.3203 9.3228 9.7213 9.7218 10.1574 10.1578 10.7658 10.7664 10.8481 10.8481 10.8868 10.8916 11.0301 11.0316 11.1131 11.1184 11.1212 11.1232 11.3796 11.3885 11.4699 11.4727 11.7362 11.7367 11.7811 11.7863 11.8935 11.8936 12.0561 12.0605 12.0976 12.0979 12.1572 12.1646 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15930 PWs) bands (ev): -23.6384 -23.6384 -23.6384 -23.6384 -23.6220 -23.6220 -23.5685 -23.5685 -23.5587 -23.5587 -23.5587 -23.5587 -23.4938 -23.4938 -23.4938 -23.4938 -23.4746 -23.4746 -23.4469 -23.4469 -23.4341 -23.4341 -23.4341 -23.4341 -9.5025 -9.5007 -9.4995 -9.4995 -9.4600 -9.4590 -9.4590 -9.4576 -9.3276 -9.3225 -9.3225 -9.3208 -9.3031 -9.3031 -9.2235 -9.2235 -7.6276 -7.6276 -7.5736 -7.5514 -7.5514 -7.5429 -7.5429 -7.5210 -7.4771 -7.4771 -7.4160 -7.4050 -7.3994 -7.3994 -7.3101 -7.3093 -7.3093 -7.2843 -7.2668 -7.2668 -7.2613 -7.2433 -7.2345 -7.2345 -7.1995 -7.1995 -7.1227 -7.1227 -7.1220 -7.1064 -7.0588 -7.0517 -7.0517 -7.0144 -7.0144 -7.0028 -7.0028 -6.9936 -6.9624 -6.9624 -6.9598 -6.8849 -6.8380 -6.8380 -6.8278 -6.8149 -6.8149 -6.7857 -6.7857 -6.7782 -6.7603 -6.7598 -6.7598 -6.7493 -6.7456 -6.7282 -6.6938 -6.6938 -6.6799 -6.6793 -6.6793 -6.6740 -6.6654 -6.6654 -6.6519 -6.6519 -6.6419 -6.6419 -6.5886 -6.5753 -6.5579 -6.5579 -0.9140 -0.9140 -0.9097 -0.9059 -0.9059 -0.9001 -0.8972 -0.8972 -0.2645 -0.2645 -0.2602 -0.2560 -0.2560 -0.2535 -0.2523 -0.2523 -0.2517 -0.2481 -0.2404 -0.2404 3.1873 3.1906 3.1906 3.1907 4.4874 4.5244 4.5244 4.5377 4.5966 4.5966 4.6657 4.6657 4.8180 4.8537 4.8537 4.8567 5.2094 5.2094 5.2548 5.2601 5.2601 5.2617 5.3215 5.3215 5.3653 5.3653 5.3781 5.3790 5.3882 5.3882 5.4192 5.4194 5.4300 5.4300 5.5507 5.5507 5.5582 5.5645 5.5666 5.5666 5.5812 5.5812 5.6736 5.6736 5.7086 5.7089 5.7095 5.7095 8.5221 8.5221 9.3148 9.3152 9.3193 9.3193 9.8951 9.8951 10.7564 10.7569 10.7569 10.7586 11.0647 11.0713 11.0723 11.0723 11.3018 11.3018 11.3099 11.3099 11.3928 11.3928 11.3955 11.3960 11.5331 11.5331 11.6824 11.6842 11.6842 11.7034 11.7119 11.7119 12.2772 12.2773 12.4637 12.4650 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4344 ( 15903 PWs) bands (ev): -23.6238 -23.6238 -23.6238 -23.6238 -23.6086 -23.6086 -23.5819 -23.5819 -23.5754 -23.5753 -23.5753 -23.5753 -23.4946 -23.4946 -23.4946 -23.4946 -23.4678 -23.4678 -23.4539 -23.4539 -23.4312 -23.4312 -23.4312 -23.4312 -9.5406 -9.5392 -9.5387 -9.5387 -9.4050 -9.4041 -9.4027 -9.4027 -9.3490 -9.3481 -9.3481 -9.3475 -9.2916 -9.2916 -9.2518 -9.2518 -7.5969 -7.5969 -7.5361 -7.5361 -7.5267 -7.5149 -7.5149 -7.4923 -7.4739 -7.4416 -7.4416 -7.4413 -7.3833 -7.3833 -7.2856 -7.2856 -7.2703 -7.2495 -7.2495 -7.2313 -7.2133 -7.2133 -7.2043 -7.1835 -7.1791 -7.1791 -7.1481 -7.1481 -7.1174 -7.1077 -7.0943 -7.0738 -7.0738 -7.0490 -7.0490 -7.0190 -6.9620 -6.9620 -6.9545 -6.9545 -6.9176 -6.8962 -6.8962 -6.8840 -6.8611 -6.8519 -6.8519 -6.8256 -6.8121 -6.8067 -6.8067 -6.7813 -6.7678 -6.7635 -6.7635 -6.7401 -6.7189 -6.7189 -6.7023 -6.7023 -6.6578 -6.6578 -6.6515 -6.6494 -6.6390 -6.6390 -6.6233 -6.6233 -6.5966 -6.5795 -6.5789 -6.5789 -0.9243 -0.9243 -0.9089 -0.9065 -0.9065 -0.9054 -0.8887 -0.8887 -0.2744 -0.2744 -0.2741 -0.2738 -0.2615 -0.2615 -0.2476 -0.2476 -0.2375 -0.2361 -0.2361 -0.2337 3.1629 3.1644 3.1650 3.1650 4.6220 4.6352 4.6352 4.6611 4.6692 4.6692 4.6854 4.6854 4.7711 4.7992 4.8046 4.8046 5.1366 5.1366 5.2518 5.2530 5.2538 5.2538 5.2868 5.2868 5.3134 5.3149 5.3149 5.3168 5.3323 5.3323 5.3878 5.3934 5.3937 5.3937 5.4241 5.4241 5.5272 5.5326 5.5374 5.5374 5.6811 5.6811 5.7069 5.7108 5.7117 5.7117 5.7261 5.7261 8.8030 8.8030 9.4383 9.4383 9.7194 9.7211 9.7231 9.7231 10.7606 10.7609 10.7616 10.7616 11.0578 11.0598 11.0718 11.0718 11.1288 11.1311 11.1311 11.1372 11.3328 11.3328 11.4221 11.4221 11.6805 11.6869 11.6874 11.6874 11.8915 11.8915 11.9601 11.9601 12.1416 12.1516 12.1516 12.1535 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8640 ev ! total energy = -1165.89786017 Ry Harris-Foulkes estimate = -1165.89786017 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -421.52688165 Ry hartree contribution = 301.61322204 Ry xc contribution = -241.65418761 Ry ewald contribution = -804.33001294 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K6CdO4.save init_run : 10.74s CPU 7.57s WALL ( 1 calls) electrons : 304.26s CPU 225.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.86s CPU 4.04s WALL ( 1 calls) potinit : 0.67s CPU 0.58s WALL ( 1 calls) Called by electrons: c_bands : 193.85s CPU 161.01s WALL ( 13 calls) sum_band : 84.92s CPU 46.77s WALL ( 13 calls) v_of_rho : 1.44s CPU 0.76s WALL ( 14 calls) v_h : 0.09s CPU 0.05s WALL ( 14 calls) v_xc : 1.35s CPU 0.70s WALL ( 14 calls) newd : 23.90s CPU 16.59s WALL ( 14 calls) mix_rho : 0.73s CPU 0.40s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.48s WALL ( 162 calls) cegterg : 182.77s CPU 155.24s WALL ( 78 calls) Called by sum_band: sum_band:bec : 5.11s CPU 2.56s WALL ( 78 calls) addusdens : 20.10s CPU 13.34s WALL ( 13 calls) Called by *egterg: h_psi : 101.49s CPU 72.70s WALL ( 450 calls) s_psi : 12.31s CPU 12.26s WALL ( 450 calls) g_psi : 0.18s CPU 0.20s WALL ( 366 calls) cdiaghg : 48.96s CPU 49.88s WALL ( 444 calls) cegterg:over : 8.48s CPU 8.41s WALL ( 366 calls) cegterg:upda : 7.36s CPU 7.42s WALL ( 366 calls) cegterg:last : 2.75s CPU 2.76s WALL ( 79 calls) cdiaghg:chol : 3.24s CPU 3.40s WALL ( 444 calls) cdiaghg:inve : 2.56s CPU 2.56s WALL ( 444 calls) cdiaghg:para : 4.96s CPU 5.04s WALL ( 888 calls) Called by h_psi: h_psi:vloc : 78.32s CPU 50.21s WALL ( 450 calls) h_psi:vnl : 22.41s CPU 21.91s WALL ( 450 calls) add_vuspsi : 10.92s CPU 10.97s WALL ( 450 calls) General routines calbec : 21.55s CPU 16.07s WALL ( 528 calls) fft : 3.32s CPU 1.76s WALL ( 418 calls) ffts : 0.24s CPU 0.12s WALL ( 108 calls) fftw : 85.76s CPU 51.31s WALL ( 224860 calls) interpolate : 0.92s CPU 0.48s WALL ( 108 calls) Parallel routines fft_scatter : 34.48s CPU 23.61s WALL ( 225386 calls) PWSCF : 5m20.67s CPU 4m 3.00s WALL This run was terminated on: 19:24:34 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=