Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:23:49 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 166 115 30 11375 6521 892 Max 168 116 31 11379 6545 897 Sum 6001 4153 1097 409563 235221 32191 bravais-lattice index = 14 lattice parameter (alat) = 15.6961 a.u. unit-cell volume = 5234.0533 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 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)= 15.696064 celldm(2)= 1.103058 celldm(3)= 1.227065 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 1.103058 0.000000 ) a(3) = ( 0.000000 0.000000 1.227065 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.906571 -0.000000 ) b(3) = ( 0.000000 0.000000 0.814953 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Nb 13.00 92.90640 Nb( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6135324 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6135324 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 8 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 0.2716510), wk = 0.0740741 k( 3) = ( 0.0000000 0.3021902 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3021902 0.2716510), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2716510), wk = 0.1481481 k( 7) = ( 0.3333333 0.3021902 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3021902 0.2716510), wk = 0.2962963 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 409563 G-vectors FFT dimensions: ( 90, 96, 108) Smooth grid: 235221 G-vectors FFT dimensions: ( 72, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.73 Mb ( 1634, 230) NL pseudopotentials 8.18 Mb ( 817, 656) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.09 Mb ( 11376) G-vector shells 0.04 Mb ( 5633) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.94 Mb ( 1634, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.60 Mb ( 656, 2, 230) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 191.73187, renormalised to 192.00000 Starting wfc are 340 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 40.1 secs total energy = -1222.50744306 Ry Harris-Foulkes estimate = -1223.94966917 Ry estimated scf accuracy < 1.99488430 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.8 total cpu time spent up to now is 75.0 secs total energy = -1221.72363564 Ry Harris-Foulkes estimate = -1224.55553550 Ry estimated scf accuracy < 8.03445247 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 106.1 secs total energy = -1222.82471727 Ry Harris-Foulkes estimate = -1223.95199223 Ry estimated scf accuracy < 5.59085208 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.0 total cpu time spent up to now is 128.4 secs total energy = -1223.42387025 Ry Harris-Foulkes estimate = -1223.46064652 Ry estimated scf accuracy < 0.13552106 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 4.8 total cpu time spent up to now is 156.3 secs total energy = -1223.43094369 Ry Harris-Foulkes estimate = -1223.44125209 Ry estimated scf accuracy < 0.03258454 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 3.9 total cpu time spent up to now is 181.9 secs total energy = -1223.43412237 Ry Harris-Foulkes estimate = -1223.43718048 Ry estimated scf accuracy < 0.00947047 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 3.0 total cpu time spent up to now is 206.1 secs total energy = -1223.43572669 Ry Harris-Foulkes estimate = -1223.43605562 Ry estimated scf accuracy < 0.00079393 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 4.6 total cpu time spent up to now is 231.6 secs total energy = -1223.43586776 Ry Harris-Foulkes estimate = -1223.43590308 Ry estimated scf accuracy < 0.00008203 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 2.1 total cpu time spent up to now is 254.5 secs total energy = -1223.43588302 Ry Harris-Foulkes estimate = -1223.43588430 Ry estimated scf accuracy < 0.00000536 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 282.4 secs total energy = -1223.43588425 Ry Harris-Foulkes estimate = -1223.43588486 Ry estimated scf accuracy < 0.00000161 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 306.0 secs total energy = -1223.43588454 Ry Harris-Foulkes estimate = -1223.43588462 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 330.9 secs total energy = -1223.43588462 Ry Harris-Foulkes estimate = -1223.43588464 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 354.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29419 PWs) bands (ev): -49.8782 -49.8782 -49.8782 -49.8782 -27.4273 -27.4273 -27.4273 -27.4273 -26.1867 -26.1867 -26.1861 -26.1861 -26.0357 -26.0357 -26.0351 -26.0351 -25.9022 -25.9022 -25.9009 -25.9009 -25.6834 -25.6834 -25.6830 -25.6830 -25.6826 -25.6826 -25.6816 -25.6816 -25.5027 -25.5027 -25.5019 -25.5019 -25.4994 -25.4994 -25.4969 -25.4969 -25.3288 -25.3288 -25.3280 -25.3280 -25.3173 -25.3173 -25.3164 -25.3164 -9.9470 -9.9470 -9.9396 -9.9396 -9.8005 -9.8005 -9.7742 -9.7742 -9.7668 -9.7668 -9.7567 -9.7567 -9.6747 -9.6747 -9.6406 -9.6406 -9.5635 -9.5635 -9.5603 -9.5603 -9.5512 -9.5512 -9.5262 -9.5262 -9.4609 -9.4609 -9.4583 -9.4583 -9.4358 -9.4358 -9.4127 -9.4127 -9.4005 -9.4005 -9.3730 -9.3730 -9.3649 -9.3649 -9.3380 -9.3380 -9.3303 -9.3303 -9.3023 -9.3023 -9.2524 -9.2524 -9.2294 -9.2294 -9.2201 -9.2201 -9.1881 -9.1881 -9.1530 -9.1530 -9.1401 -9.1401 -9.1306 -9.1306 -9.1152 -9.1152 -9.1053 -9.1053 -9.1013 -9.1013 -9.0815 -9.0815 -9.0732 -9.0732 -8.9617 -8.9617 -8.9452 -8.9452 -8.9413 -8.9413 -8.9255 -8.9255 -8.9141 -8.9141 -8.8939 -8.8939 -8.8575 -8.8575 -8.8486 -8.8486 -4.4558 -4.4558 -4.2605 -4.2605 -3.9836 -3.9836 -3.9689 -3.9689 -3.9547 -3.9547 -3.9442 -3.9442 -3.9224 -3.9224 -3.9078 -3.9078 2.6583 2.6583 2.7998 2.7998 3.0676 3.0676 3.0718 3.0718 3.1535 3.1535 3.2071 3.2071 3.2629 3.2629 3.2991 3.2991 3.3528 3.3528 3.3875 3.3875 3.4674 3.4674 3.5031 3.5031 3.5242 3.5242 3.6727 3.6727 3.6830 3.6830 3.7416 3.7416 3.8424 3.8424 4.0015 4.0015 4.4269 4.4269 4.4924 4.4924 4.6024 4.6024 4.6420 4.6420 4.7644 4.7644 4.8285 4.8285 6.0696 6.0696 6.4746 6.4746 6.5166 6.5166 6.5458 6.5458 6.6319 6.6319 6.7397 6.7397 6.7947 6.7947 6.8269 6.8269 7.1761 7.1761 7.2713 7.2713 7.3707 7.3707 7.6707 7.6707 7.7831 7.7831 7.8722 7.8722 7.9169 7.9169 8.0725 8.0725 8.1310 8.1310 8.2946 8.2946 8.4372 8.4372 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2717 ( 29360 PWs) bands (ev): -49.8781 -49.8781 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1866 -26.1866 -26.1863 -26.1863 -26.0355 -26.0355 -26.0352 -26.0352 -25.9019 -25.9019 -25.9013 -25.9013 -25.6835 -25.6835 -25.6832 -25.6832 -25.6822 -25.6822 -25.6817 -25.6817 -25.5028 -25.5027 -25.5025 -25.5022 -25.4985 -25.4984 -25.4974 -25.4972 -25.3286 -25.3286 -25.3283 -25.3282 -25.3172 -25.3169 -25.3167 -25.3165 -9.9468 -9.9432 -9.9429 -9.9397 -9.7945 -9.7931 -9.7815 -9.7799 -9.7649 -9.7636 -9.7594 -9.7592 -9.6730 -9.6558 -9.6558 -9.6370 -9.5666 -9.5637 -9.5605 -9.5577 -9.5557 -9.5496 -9.5397 -9.5325 -9.4714 -9.4680 -9.4615 -9.4608 -9.4361 -9.4093 -9.4028 -9.3993 -9.3932 -9.3854 -9.3845 -9.3729 -9.3672 -9.3579 -9.3500 -9.3430 -9.3327 -9.3313 -9.3223 -9.3089 -9.2460 -9.2438 -9.2323 -9.2307 -9.2147 -9.2018 -9.1987 -9.1838 -9.1512 -9.1478 -9.1435 -9.1425 -9.1323 -9.1232 -9.1226 -9.1175 -9.1072 -9.1024 -9.0968 -9.0965 -9.0861 -9.0818 -9.0777 -9.0768 -8.9577 -8.9557 -8.9501 -8.9461 -8.9394 -8.9390 -8.9309 -8.9272 -8.9122 -8.9086 -8.9051 -8.8932 -8.8609 -8.8543 -8.8521 -8.8486 -4.4064 -4.4058 -4.3077 -4.3070 -3.9786 -3.9762 -3.9714 -3.9691 -3.9567 -3.9529 -3.9352 -3.9348 -3.9331 -3.9290 -3.9172 -3.9167 2.7074 2.7088 2.7879 2.7905 3.0701 3.0773 3.1512 3.1717 3.1746 3.1840 3.2150 3.2229 3.2560 3.2622 3.2787 3.2866 3.3163 3.3260 3.3790 3.3826 3.4568 3.4705 3.4895 3.4957 3.5097 3.5242 3.6059 3.6233 3.6588 3.6593 3.7625 3.7842 3.8456 3.8596 3.9732 3.9758 4.4208 4.4784 4.5120 4.5268 4.5591 4.5824 4.6227 4.6305 4.6548 4.6627 4.7243 4.7448 6.1451 6.1484 6.3414 6.3571 6.4859 6.4988 6.5162 6.5408 6.6599 6.6611 6.7593 6.7862 6.8532 6.9059 6.9846 7.0043 7.1021 7.1465 7.2374 7.2374 7.5302 7.5469 7.7872 7.7908 7.8216 7.8364 7.8919 7.8939 8.0254 8.0315 8.1376 8.1401 8.1764 8.1794 8.2465 8.2573 8.3353 8.3388 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 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 0.0000 0.0000 k = 0.0000 0.3022-0.0000 ( 29408 PWs) bands (ev): -49.8782 -49.8782 -49.8782 -49.8782 -27.4273 -27.4273 -27.4273 -27.4273 -26.1867 -26.1867 -26.1861 -26.1861 -26.0357 -26.0357 -26.0351 -26.0351 -25.9022 -25.9022 -25.9009 -25.9009 -25.6839 -25.6839 -25.6826 -25.6825 -25.6823 -25.6823 -25.6818 -25.6818 -25.5027 -25.5027 -25.5019 -25.5019 -25.4994 -25.4994 -25.4969 -25.4969 -25.3288 -25.3288 -25.3280 -25.3280 -25.3173 -25.3173 -25.3164 -25.3164 -9.9474 -9.9457 -9.9396 -9.9388 -9.8025 -9.7929 -9.7758 -9.7755 -9.7664 -9.7638 -9.7617 -9.7595 -9.6755 -9.6741 -9.6411 -9.6402 -9.5603 -9.5603 -9.5577 -9.5562 -9.5511 -9.5511 -9.5325 -9.5272 -9.4599 -9.4585 -9.4578 -9.4553 -9.4344 -9.4268 -9.4143 -9.4111 -9.4088 -9.3971 -9.3825 -9.3817 -9.3588 -9.3573 -9.3508 -9.3493 -9.3270 -9.3244 -9.3057 -9.3012 -9.2616 -9.2512 -9.2325 -9.2191 -9.2143 -9.2114 -9.1865 -9.1802 -9.1576 -9.1531 -9.1450 -9.1376 -9.1345 -9.1316 -9.1206 -9.1132 -9.1037 -9.1013 -9.0973 -9.0906 -9.0877 -9.0863 -9.0817 -9.0747 -8.9611 -8.9607 -8.9456 -8.9451 -8.9435 -8.9434 -8.9249 -8.9248 -8.9150 -8.9149 -8.8962 -8.8962 -8.8581 -8.8579 -8.8485 -8.8481 -4.4039 -4.4037 -4.2814 -4.2812 -3.9818 -3.9775 -3.9760 -3.9679 -3.9627 -3.9584 -3.9450 -3.9398 -3.9390 -3.9344 -3.9197 -3.9177 2.6812 2.6841 2.7944 2.7957 2.9961 3.0020 3.0630 3.0676 3.1549 3.1695 3.1745 3.1805 3.1983 3.2022 3.2700 3.2843 3.3129 3.3282 3.4369 3.4521 3.4569 3.4571 3.4714 3.4815 3.5220 3.5313 3.6473 3.6640 3.6990 3.7090 3.7242 3.7353 3.8927 3.8944 3.9747 3.9802 4.4938 4.4997 4.5402 4.5598 4.6533 4.6686 4.6987 4.7084 4.7538 4.7633 4.8091 4.8211 6.0924 6.1060 6.3538 6.3839 6.5439 6.5459 6.5704 6.6060 6.6270 6.6357 6.6717 6.6837 6.8244 6.8308 6.9570 6.9785 7.0833 7.0978 7.2796 7.2831 7.3214 7.3220 7.5376 7.5395 7.7691 7.7947 7.9390 7.9631 7.9896 7.9934 8.0780 8.0858 8.2248 8.2263 8.3325 8.3374 8.4327 8.4358 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 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 0.0000 0.0000 k = 0.0000 0.3022 0.2717 ( 29394 PWs) bands (ev): -49.8782 -49.8782 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1866 -26.1866 -26.1863 -26.1863 -26.0355 -26.0355 -26.0352 -26.0352 -25.9019 -25.9019 -25.9013 -25.9012 -25.6837 -25.6837 -25.6832 -25.6831 -25.6820 -25.6820 -25.6818 -25.6817 -25.5028 -25.5027 -25.5025 -25.5022 -25.4985 -25.4984 -25.4974 -25.4972 -25.3286 -25.3285 -25.3283 -25.3282 -25.3172 -25.3169 -25.3167 -25.3165 -9.9466 -9.9427 -9.9427 -9.9392 -9.7957 -9.7881 -9.7822 -9.7789 -9.7669 -9.7650 -9.7604 -9.7594 -9.6730 -9.6561 -9.6556 -9.6363 -9.5662 -9.5638 -9.5601 -9.5552 -9.5519 -9.5479 -9.5400 -9.5346 -9.4731 -9.4693 -9.4557 -9.4542 -9.4299 -9.4114 -9.4022 -9.4002 -9.3913 -9.3870 -9.3829 -9.3781 -9.3764 -9.3596 -9.3558 -9.3492 -9.3354 -9.3288 -9.3262 -9.3079 -9.2517 -9.2414 -9.2347 -9.2250 -9.2041 -9.1997 -9.1917 -9.1841 -9.1521 -9.1452 -9.1435 -9.1385 -9.1331 -9.1290 -9.1250 -9.1179 -9.1021 -9.1010 -9.0972 -9.0926 -9.0890 -9.0854 -9.0828 -9.0791 -8.9583 -8.9557 -8.9510 -8.9464 -8.9405 -8.9393 -8.9299 -8.9289 -8.9139 -8.9078 -8.9075 -8.8935 -8.8620 -8.8547 -8.8521 -8.8482 -4.3664 -4.3659 -4.3025 -4.3022 -3.9869 -3.9848 -3.9815 -3.9700 -3.9677 -3.9641 -3.9561 -3.9452 -3.9307 -3.9291 -3.9202 -3.9191 2.7437 2.7463 2.8397 2.8405 2.9343 2.9374 3.0847 3.0976 3.1365 3.1506 3.1743 3.1828 3.1930 3.2053 3.2534 3.2620 3.3224 3.3639 3.4082 3.4232 3.4789 3.4877 3.4906 3.5156 3.5862 3.5979 3.6300 3.6387 3.6635 3.6746 3.7852 3.8011 3.8451 3.8583 3.9314 3.9432 4.4300 4.4342 4.4991 4.5159 4.5997 4.6253 4.6659 4.6771 4.7080 4.7540 4.7811 4.8046 6.1549 6.1627 6.3206 6.3404 6.4869 6.5188 6.6167 6.6348 6.6413 6.6529 6.7162 6.7573 6.8213 6.8390 6.9993 7.0339 7.0505 7.0553 7.2031 7.2092 7.5765 7.5886 7.6246 7.6393 7.7266 7.7426 7.9458 7.9568 8.0286 8.0349 8.1330 8.1378 8.2451 8.2583 8.2892 8.2969 8.3972 8.4011 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 29430 PWs) bands (ev): -49.8782 -49.8782 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1866 -26.1866 -26.1862 -26.1862 -26.0356 -26.0356 -26.0353 -26.0353 -25.9019 -25.9019 -25.9013 -25.9013 -25.6833 -25.6833 -25.6831 -25.6831 -25.6823 -25.6823 -25.6818 -25.6818 -25.5018 -25.5018 -25.5008 -25.5008 -25.5001 -25.5001 -25.4982 -25.4982 -25.3286 -25.3286 -25.3282 -25.3282 -25.3171 -25.3171 -25.3166 -25.3166 -9.9445 -9.9445 -9.9407 -9.9407 -9.7943 -9.7943 -9.7788 -9.7788 -9.7638 -9.7638 -9.7560 -9.7560 -9.6666 -9.6666 -9.6474 -9.6474 -9.5657 -9.5657 -9.5584 -9.5584 -9.5494 -9.5494 -9.5339 -9.5339 -9.4770 -9.4770 -9.4711 -9.4711 -9.4173 -9.4173 -9.3931 -9.3931 -9.3904 -9.3904 -9.3753 -9.3753 -9.3688 -9.3688 -9.3461 -9.3461 -9.3399 -9.3399 -9.3200 -9.3200 -9.2321 -9.2321 -9.2206 -9.2206 -9.2165 -9.2165 -9.1954 -9.1954 -9.1510 -9.1510 -9.1403 -9.1403 -9.1310 -9.1310 -9.1176 -9.1176 -9.1013 -9.1013 -9.0958 -9.0958 -9.0863 -9.0863 -9.0807 -9.0807 -8.9558 -8.9558 -8.9461 -8.9461 -8.9377 -8.9377 -8.9248 -8.9248 -8.9071 -8.9071 -8.8870 -8.8870 -8.8729 -8.8729 -8.8608 -8.8608 -4.3872 -4.3872 -4.2827 -4.2827 -4.0038 -4.0038 -3.9897 -3.9897 -3.9463 -3.9463 -3.9345 -3.9345 -3.9289 -3.9289 -3.9161 -3.9161 2.6668 2.6668 2.7918 2.7918 3.0100 3.0100 3.0174 3.0174 3.0505 3.0505 3.0874 3.0874 3.1103 3.1103 3.2846 3.2846 3.3617 3.3617 3.4101 3.4101 3.4257 3.4257 3.4863 3.4863 3.6624 3.6624 3.6999 3.6999 3.7914 3.7914 3.8081 3.8081 3.9068 3.9068 3.9355 3.9355 4.5409 4.5409 4.5984 4.5984 4.6454 4.6454 4.6532 4.6532 4.7282 4.7282 4.7931 4.7931 6.2442 6.2442 6.3512 6.3512 6.3922 6.3922 6.4972 6.4972 6.5160 6.5160 6.6115 6.6115 6.9181 6.9181 7.0737 7.0737 7.1085 7.1085 7.3037 7.3037 7.4459 7.4459 7.5767 7.5767 7.6793 7.6793 7.9047 7.9047 8.3248 8.3248 8.3311 8.3311 8.3391 8.3391 8.3803 8.3803 8.5327 8.5328 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.2717 ( 29386 PWs) bands (ev): -49.8782 -49.8782 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1865 -26.1865 -26.1863 -26.1863 -26.0355 -26.0355 -26.0354 -26.0354 -25.9017 -25.9017 -25.9014 -25.9014 -25.6834 -25.6834 -25.6833 -25.6832 -25.6821 -25.6820 -25.6819 -25.6818 -25.5020 -25.5020 -25.5017 -25.5014 -25.4991 -25.4990 -25.4983 -25.4982 -25.3285 -25.3285 -25.3283 -25.3283 -25.3170 -25.3169 -25.3168 -25.3166 -9.9452 -9.9443 -9.9416 -9.9391 -9.7953 -9.7896 -9.7842 -9.7757 -9.7669 -9.7626 -9.7605 -9.7528 -9.6643 -9.6558 -9.6520 -9.6405 -9.5861 -9.5792 -9.5552 -9.5501 -9.5459 -9.5446 -9.5377 -9.5361 -9.4846 -9.4824 -9.4638 -9.4583 -9.4182 -9.4024 -9.4023 -9.3963 -9.3893 -9.3865 -9.3808 -9.3742 -9.3659 -9.3655 -9.3542 -9.3480 -9.3369 -9.3342 -9.3173 -9.3118 -9.2455 -9.2432 -9.2274 -9.2272 -9.2106 -9.2043 -9.1972 -9.1904 -9.1556 -9.1459 -9.1393 -9.1367 -9.1355 -9.1264 -9.1258 -9.1198 -9.1008 -9.0991 -9.0968 -9.0923 -9.0889 -9.0832 -9.0824 -9.0817 -8.9544 -8.9536 -8.9461 -8.9458 -8.9391 -8.9366 -8.9293 -8.9288 -8.9057 -8.8973 -8.8965 -8.8864 -8.8748 -8.8662 -8.8649 -8.8605 -4.3549 -4.3546 -4.3008 -4.3005 -4.0076 -4.0063 -3.9983 -3.9970 -3.9481 -3.9463 -3.9359 -3.9344 -3.9294 -3.9291 -3.9183 -3.9181 2.7240 2.7245 2.8037 2.8044 2.9563 2.9573 3.0043 3.0053 3.0540 3.0553 3.1035 3.1059 3.1767 3.1787 3.2295 3.2322 3.3563 3.3593 3.3908 3.3944 3.4400 3.4431 3.4715 3.4718 3.6273 3.6290 3.7037 3.7095 3.8296 3.8308 3.8620 3.8738 3.8906 3.8980 3.9619 3.9646 4.4768 4.4958 4.5109 4.5210 4.6245 4.6419 4.6657 4.6754 4.6941 4.6986 4.7341 4.7395 6.1693 6.1747 6.2295 6.2467 6.3731 6.3820 6.4851 6.4931 6.6176 6.6251 6.6341 6.6367 7.0057 7.0275 7.0636 7.0705 7.1414 7.1458 7.2153 7.2181 7.6183 7.6410 7.6705 7.6787 7.9291 7.9539 8.0112 8.0144 8.1512 8.1581 8.1861 8.1873 8.4165 8.4231 8.4517 8.4527 8.5401 8.5436 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 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 0.0000 0.0000 k = 0.3333 0.3022-0.0000 ( 29367 PWs) bands (ev): -49.8781 -49.8781 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1866 -26.1865 -26.1862 -26.1862 -26.0356 -26.0356 -26.0353 -26.0353 -25.9019 -25.9019 -25.9013 -25.9012 -25.6835 -25.6835 -25.6829 -25.6829 -25.6822 -25.6822 -25.6820 -25.6820 -25.5018 -25.5018 -25.5008 -25.5008 -25.5001 -25.5001 -25.4982 -25.4982 -25.3286 -25.3286 -25.3282 -25.3282 -25.3171 -25.3171 -25.3166 -25.3166 -9.9443 -9.9429 -9.9401 -9.9394 -9.7947 -9.7891 -9.7771 -9.7768 -9.7663 -9.7657 -9.7590 -9.7586 -9.6666 -9.6661 -9.6474 -9.6470 -9.5654 -9.5634 -9.5597 -9.5557 -9.5497 -9.5459 -9.5393 -9.5347 -9.4761 -9.4752 -9.4701 -9.4684 -9.4179 -9.4132 -9.3962 -9.3942 -9.3865 -9.3816 -9.3812 -9.3788 -9.3749 -9.3663 -9.3522 -9.3498 -9.3417 -9.3399 -9.3245 -9.3200 -9.2370 -9.2312 -9.2203 -9.2152 -9.2119 -9.2086 -9.1925 -9.1903 -9.1528 -9.1513 -9.1459 -9.1428 -9.1337 -9.1290 -9.1219 -9.1205 -9.1013 -9.0972 -9.0946 -9.0930 -9.0890 -9.0871 -9.0823 -9.0815 -8.9558 -8.9555 -8.9479 -8.9476 -8.9376 -8.9370 -8.9256 -8.9250 -8.9071 -8.9062 -8.8884 -8.8882 -8.8726 -8.8724 -8.8608 -8.8604 -4.3491 -4.3489 -4.2822 -4.2820 -4.0053 -4.0040 -3.9955 -3.9924 -3.9555 -3.9547 -3.9470 -3.9431 -3.9335 -3.9334 -3.9234 -3.9224 2.6907 2.6945 2.7840 2.7855 2.9467 2.9486 3.0010 3.0025 3.0242 3.0243 3.0447 3.0490 3.0833 3.0869 3.1372 3.1437 3.3721 3.3727 3.4042 3.4113 3.4261 3.4283 3.4596 3.4661 3.7334 3.7400 3.7784 3.7788 3.7928 3.8018 3.8929 3.8997 3.9071 3.9120 3.9358 3.9362 4.5771 4.5802 4.5998 4.6400 4.6694 4.7000 4.7129 4.7192 4.7568 4.7722 4.8056 4.8174 6.1195 6.1285 6.2497 6.2660 6.4593 6.4679 6.4880 6.4920 6.5263 6.5371 6.6518 6.6533 6.9279 6.9345 7.1400 7.1512 7.1579 7.1704 7.2820 7.2831 7.3438 7.3465 7.6759 7.6808 7.7941 7.8008 7.9343 7.9483 8.1346 8.1499 8.1841 8.1881 8.3991 8.4055 8.4464 8.4500 8.5607 8.5635 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 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 0.0000 0.0000 k = 0.3333 0.3022 0.2717 ( 29403 PWs) bands (ev): -49.8782 -49.8782 -49.8781 -49.8781 -27.4273 -27.4273 -27.4273 -27.4273 -26.1865 -26.1865 -26.1863 -26.1863 -26.0355 -26.0355 -26.0354 -26.0353 -25.9017 -25.9017 -25.9014 -25.9014 -25.6835 -25.6835 -25.6832 -25.6832 -25.6820 -25.6820 -25.6819 -25.6819 -25.5020 -25.5020 -25.5017 -25.5014 -25.4991 -25.4990 -25.4983 -25.4982 -25.3285 -25.3285 -25.3283 -25.3283 -25.3170 -25.3169 -25.3168 -25.3166 -9.9445 -9.9435 -9.9404 -9.9381 -9.7928 -9.7873 -9.7818 -9.7742 -9.7693 -9.7648 -9.7609 -9.7567 -9.6642 -9.6560 -9.6530 -9.6404 -9.5843 -9.5760 -9.5555 -9.5522 -9.5457 -9.5422 -9.5397 -9.5360 -9.4852 -9.4794 -9.4637 -9.4568 -9.4184 -9.4083 -9.3988 -9.3941 -9.3927 -9.3904 -9.3780 -9.3740 -9.3689 -9.3660 -9.3522 -9.3491 -9.3435 -9.3350 -9.3206 -9.3134 -9.2443 -9.2350 -9.2268 -9.2224 -9.2095 -9.2060 -9.1920 -9.1878 -9.1526 -9.1466 -9.1434 -9.1403 -9.1351 -9.1298 -9.1258 -9.1222 -9.1034 -9.0997 -9.0973 -9.0946 -9.0892 -9.0846 -9.0795 -9.0783 -8.9555 -8.9547 -8.9479 -8.9474 -8.9389 -8.9356 -8.9294 -8.9279 -8.9062 -8.8973 -8.8965 -8.8859 -8.8758 -8.8666 -8.8646 -8.8602 -4.3252 -4.3247 -4.2905 -4.2900 -4.0000 -3.9972 -3.9957 -3.9922 -3.9643 -3.9642 -3.9517 -3.9479 -3.9376 -3.9362 -3.9283 -3.9274 2.7426 2.7470 2.8120 2.8137 2.9016 2.9078 2.9824 2.9892 3.0078 3.0193 3.0389 3.0484 3.1070 3.1215 3.1414 3.1541 3.3476 3.3568 3.4020 3.4201 3.4400 3.4487 3.4646 3.4835 3.6989 3.7260 3.7596 3.7746 3.8221 3.8394 3.8468 3.8555 3.9188 3.9286 4.0088 4.0203 4.5268 4.5383 4.5718 4.5833 4.6351 4.6439 4.6751 4.7053 4.7282 4.7580 4.7723 4.7792 6.1268 6.1358 6.2048 6.2229 6.3757 6.4012 6.4347 6.4410 6.6132 6.6420 6.7143 6.7315 6.9009 6.9173 7.0420 7.0521 7.1077 7.1124 7.2083 7.2177 7.6045 7.6113 7.7540 7.7618 7.8904 7.9096 8.0815 8.1097 8.1312 8.1406 8.2832 8.2939 8.3770 8.3893 8.4276 8.4373 8.5803 8.5887 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 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 0.0000 0.0000 the Fermi energy is 5.4155 ev ! total energy = -1223.43588463 Ry Harris-Foulkes estimate = -1223.43588464 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -486.20088947 Ry hartree contribution = 292.22844710 Ry xc contribution = -287.06556403 Ry ewald contribution = -742.39787823 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K7NbAs4.save init_run : 16.19s CPU 12.21s WALL ( 1 calls) electrons : 448.37s CPU 340.12s WALL ( 1 calls) Called by init_run: wfcinit : 13.00s CPU 10.03s WALL ( 1 calls) potinit : 0.36s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 325.66s CPU 272.58s WALL ( 13 calls) sum_band : 105.12s CPU 56.27s WALL ( 13 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 14 calls) v_h : 0.04s CPU 0.02s WALL ( 14 calls) v_xc : 0.54s CPU 0.28s WALL ( 14 calls) newd : 16.76s CPU 10.35s WALL ( 14 calls) mix_rho : 0.56s CPU 0.28s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.35s CPU 1.21s WALL ( 216 calls) cegterg : 295.64s CPU 256.95s WALL ( 104 calls) Called by sum_band: sum_band:bec : 7.76s CPU 3.91s WALL ( 104 calls) addusdens : 10.42s CPU 7.09s WALL ( 13 calls) Called by *egterg: h_psi : 182.27s CPU 143.43s WALL ( 475 calls) s_psi : 26.93s CPU 26.88s WALL ( 475 calls) g_psi : 0.48s CPU 0.51s WALL ( 363 calls) cdiaghg : 42.69s CPU 43.41s WALL ( 467 calls) cegterg:over : 17.38s CPU 17.37s WALL ( 363 calls) cegterg:upda : 14.58s CPU 14.82s WALL ( 363 calls) cegterg:last : 6.31s CPU 6.29s WALL ( 104 calls) cdiaghg:chol : 2.87s CPU 2.93s WALL ( 467 calls) cdiaghg:inve : 2.17s CPU 2.20s WALL ( 467 calls) cdiaghg:para : 4.16s CPU 4.20s WALL ( 934 calls) Called by h_psi: h_psi:vloc : 132.65s CPU 94.13s WALL ( 475 calls) h_psi:vnl : 48.02s CPU 48.10s WALL ( 475 calls) add_vuspsi : 24.17s CPU 24.24s WALL ( 475 calls) General routines calbec : 50.37s CPU 37.32s WALL ( 579 calls) fft : 2.03s CPU 1.02s WALL ( 418 calls) ffts : 0.21s CPU 0.13s WALL ( 108 calls) fftw : 175.97s CPU 113.90s WALL ( 294684 calls) interpolate : 0.54s CPU 0.28s WALL ( 108 calls) Parallel routines fft_scatter : 50.24s CPU 38.85s WALL ( 295210 calls) PWSCF : 7m54.14s CPU 6m 8.09s WALL This run was terminated on: 20:29:57 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=