Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:50: 4 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 189 116 31 9839 4696 661 Max 190 117 32 9842 4716 664 Sum 6829 4177 1135 354269 169417 23833 bravais-lattice index = 14 lattice parameter (alat) = 16.0211 a.u. unit-cell volume = 2766.1119 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 16.021097 celldm(2)= 1.000000 celldm(3)= 0.776716 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 0.776716 ) 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 1.287472 ) 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 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.3883581 ) 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 ) ( 0.3883581 ) 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 ) ( 0.3883581 ) 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 ) ( 0.3883581 ) 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 ) ( 0.3883581 ) 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 ) ( 0.3883581 ) 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 0.4291572), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4291572), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4291572), 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: 354269 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 169417 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.81 Mb ( 1178, 212) NL pseudopotentials 4.93 Mb ( 589, 548) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 9842) G-vector shells 0.03 Mb ( 4411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.24 Mb ( 1178, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.55 Mb ( 548, 2, 212) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 175.77215, renormalised to 176.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 25.9 secs total energy = -1214.28754126 Ry Harris-Foulkes estimate = -1220.91488558 Ry estimated scf accuracy < 8.27749163 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.0 total cpu time spent up to now is 45.6 secs total energy = -1210.19988729 Ry Harris-Foulkes estimate = -1225.85255104 Ry estimated scf accuracy < 48.17555278 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.2 total cpu time spent up to now is 61.6 secs total energy = -1219.14532259 Ry Harris-Foulkes estimate = -1219.37440079 Ry estimated scf accuracy < 1.10926210 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 72.9 secs total energy = -1218.88204000 Ry Harris-Foulkes estimate = -1219.17028873 Ry estimated scf accuracy < 0.64091728 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 5.7 total cpu time spent up to now is 89.4 secs total energy = -1218.99407332 Ry Harris-Foulkes estimate = -1219.00394978 Ry estimated scf accuracy < 0.04090695 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 9.3 total cpu time spent up to now is 113.3 secs total energy = -1218.98162419 Ry Harris-Foulkes estimate = -1219.00894728 Ry estimated scf accuracy < 0.04288391 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 5.5 total cpu time spent up to now is 133.1 secs total energy = -1218.99552150 Ry Harris-Foulkes estimate = -1219.00084102 Ry estimated scf accuracy < 0.01312725 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 3.7 total cpu time spent up to now is 146.9 secs total energy = -1218.99700855 Ry Harris-Foulkes estimate = -1218.99718351 Ry estimated scf accuracy < 0.00089909 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 3.5 total cpu time spent up to now is 159.9 secs total energy = -1218.99703951 Ry Harris-Foulkes estimate = -1218.99711048 Ry estimated scf accuracy < 0.00021217 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 172.9 secs total energy = -1218.99708120 Ry Harris-Foulkes estimate = -1218.99708177 Ry estimated scf accuracy < 0.00000397 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 4.2 total cpu time spent up to now is 191.7 secs total energy = -1218.99708433 Ry Harris-Foulkes estimate = -1218.99708467 Ry estimated scf accuracy < 0.00000131 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-10, avg # of iterations = 2.8 total cpu time spent up to now is 203.1 secs total energy = -1218.99708437 Ry Harris-Foulkes estimate = -1218.99708446 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 219.1 secs total energy = -1218.99708447 Ry Harris-Foulkes estimate = -1218.99708450 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 1.3 total cpu time spent up to now is 229.9 secs total energy = -1218.99708445 Ry Harris-Foulkes estimate = -1218.99708448 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 4.3 total cpu time spent up to now is 245.4 secs total energy = -1218.99708447 Ry Harris-Foulkes estimate = -1218.99708450 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 4.3 total cpu time spent up to now is 259.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21109 PWs) bands (ev): -66.5760 -66.5760 -66.5759 -66.5759 -33.5279 -33.5279 -33.5279 -33.5279 -33.2425 -33.2425 -33.2425 -33.2425 -33.2395 -33.2395 -33.2394 -33.2394 -23.8886 -23.8886 -23.7931 -23.7931 -23.7890 -23.7890 -23.7890 -23.7890 -23.7889 -23.7889 -23.7889 -23.7889 -23.5344 -23.5344 -23.5318 -23.5318 -23.5171 -23.5171 -23.5171 -23.5171 -23.4736 -23.4736 -23.4736 -23.4736 -9.6257 -9.6257 -9.3502 -9.3502 -9.3471 -9.3471 -9.3467 -9.3467 -9.2565 -9.2565 -9.2199 -9.2199 -9.2142 -9.2142 -9.1562 -9.1562 -7.8089 -7.8089 -7.7971 -7.7971 -7.7503 -7.7503 -7.6979 -7.6979 -7.6842 -7.6842 -7.5836 -7.5836 -7.5439 -7.5439 -7.5091 -7.5091 -7.4828 -7.4828 -7.4593 -7.4593 -7.4180 -7.4180 -7.3328 -7.3328 -7.2899 -7.2899 -7.2610 -7.2610 -7.2163 -7.2163 -7.2048 -7.2048 -7.1500 -7.1500 -7.1084 -7.1084 -7.1012 -7.1012 -7.0785 -7.0785 -7.0294 -7.0294 -7.0138 -7.0138 -6.9820 -6.9820 -6.9226 -6.9226 -6.8715 -6.8715 -6.8390 -6.8390 -6.8070 -6.8070 -6.7880 -6.7880 -6.7767 -6.7767 -6.7364 -6.7364 -6.7257 -6.7257 -6.7063 -6.7063 -6.6639 -6.6639 -6.6367 -6.6367 -6.6257 -6.6257 -6.5496 -6.5496 3.7469 3.7469 3.7708 3.7708 4.4209 4.4209 4.4255 4.4255 4.7261 4.7261 4.7687 4.7687 4.8159 4.8159 4.8225 4.8225 5.0915 5.0915 5.0934 5.0934 5.1303 5.1303 5.1389 5.1389 5.3400 5.3400 5.3754 5.3754 5.3855 5.3855 5.3925 5.3925 5.4267 5.4267 5.4446 5.4446 5.4508 5.4508 5.4628 5.4628 5.5123 5.5123 5.5731 5.5731 5.5755 5.5755 5.7728 5.7728 7.5722 7.5722 9.3992 9.3992 10.2802 10.2802 10.4326 10.4326 10.4389 10.4389 10.7875 10.7875 10.8297 10.8297 10.8352 10.8352 11.2517 11.2517 11.3865 11.3865 11.6939 11.6939 11.9244 11.9244 11.9509 11.9509 11.9531 11.9531 11.9690 11.9690 11.9697 11.9697 12.0568 12.0569 12.0604 12.0604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4292 ( 21198 PWs) bands (ev): -66.5760 -66.5760 -66.5760 -66.5760 -33.5279 -33.5279 -33.5279 -33.5279 -33.2426 -33.2426 -33.2426 -33.2426 -33.2395 -33.2395 -33.2395 -33.2395 -23.8659 -23.8659 -23.8184 -23.8184 -23.7882 -23.7882 -23.7882 -23.7882 -23.7882 -23.7882 -23.7882 -23.7882 -23.5325 -23.5325 -23.5314 -23.5314 -23.5072 -23.5072 -23.5072 -23.5072 -23.4854 -23.4854 -23.4854 -23.4854 -9.5826 -9.5826 -9.4179 -9.4179 -9.3342 -9.3342 -9.3297 -9.3297 -9.2719 -9.2719 -9.2666 -9.2666 -9.2513 -9.2513 -9.1385 -9.1385 -7.7426 -7.7426 -7.7160 -7.7160 -7.6976 -7.6976 -7.6495 -7.6495 -7.6098 -7.6098 -7.5700 -7.5700 -7.5591 -7.5591 -7.4721 -7.4721 -7.4577 -7.4577 -7.4248 -7.4248 -7.3891 -7.3891 -7.3378 -7.3378 -7.3169 -7.3169 -7.2891 -7.2891 -7.2360 -7.2360 -7.2247 -7.2247 -7.2132 -7.2132 -7.2068 -7.2068 -7.1253 -7.1253 -7.1141 -7.1141 -7.0222 -7.0222 -6.9789 -6.9789 -6.9600 -6.9600 -6.9248 -6.9248 -6.8638 -6.8638 -6.8466 -6.8466 -6.8329 -6.8329 -6.7897 -6.7897 -6.7542 -6.7542 -6.7483 -6.7483 -6.7218 -6.7218 -6.7007 -6.7007 -6.6896 -6.6896 -6.6627 -6.6627 -6.6390 -6.6390 -6.5961 -6.5961 3.7769 3.7769 3.7982 3.7982 4.5412 4.5412 4.5461 4.5461 4.7195 4.7195 4.7329 4.7329 4.7384 4.7384 4.7839 4.7839 5.0544 5.0544 5.0560 5.0560 5.0659 5.0659 5.0695 5.0695 5.2693 5.2693 5.2773 5.2773 5.4066 5.4066 5.4204 5.4204 5.4310 5.4310 5.4435 5.4435 5.4743 5.4743 5.4876 5.4876 5.4956 5.4956 5.4986 5.4986 5.5045 5.5045 5.6761 5.6761 8.1339 8.1339 8.9218 8.9218 10.5804 10.5804 10.6308 10.6308 10.6361 10.6361 10.8052 10.8052 10.8087 10.8087 10.8222 10.8222 11.1375 11.1375 11.5264 11.5264 11.7148 11.7148 11.9141 11.9141 11.9320 11.9320 11.9351 11.9351 11.9841 11.9841 11.9862 11.9862 12.4566 12.4568 12.4570 12.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21158 PWs) bands (ev): -66.5760 -66.5760 -66.5759 -66.5759 -33.5279 -33.5279 -33.5279 -33.5279 -33.2426 -33.2426 -33.2425 -33.2425 -33.2395 -33.2395 -33.2394 -33.2394 -23.8675 -23.8675 -23.8213 -23.8213 -23.8033 -23.8033 -23.7906 -23.7906 -23.7820 -23.7820 -23.7744 -23.7744 -23.5499 -23.5499 -23.5403 -23.5403 -23.5173 -23.5173 -23.4922 -23.4922 -23.4735 -23.4735 -23.4729 -23.4729 -9.5877 -9.5851 -9.4151 -9.4102 -9.3447 -9.3403 -9.3321 -9.3305 -9.2636 -9.2595 -9.2364 -9.2300 -9.1891 -9.1889 -9.1462 -9.1421 -7.8630 -7.8356 -7.8090 -7.8042 -7.7686 -7.7273 -7.7207 -7.7008 -7.6553 -7.6136 -7.5939 -7.5841 -7.5468 -7.5456 -7.5309 -7.5142 -7.4961 -7.4733 -7.4568 -7.4346 -7.4326 -7.4148 -7.3651 -7.3623 -7.3435 -7.3302 -7.3241 -7.3112 -7.2765 -7.2580 -7.2492 -7.2384 -7.1867 -7.1641 -7.0969 -7.0899 -7.0489 -7.0447 -7.0363 -7.0360 -6.9851 -6.9427 -6.9369 -6.9324 -6.9194 -6.9192 -6.8933 -6.8727 -6.8642 -6.8559 -6.8504 -6.8425 -6.8144 -6.8101 -6.7944 -6.7898 -6.7775 -6.7744 -6.7585 -6.7563 -6.7364 -6.7354 -6.7119 -6.6972 -6.6654 -6.6602 -6.6537 -6.6452 -6.6366 -6.6309 -6.5964 -6.5902 3.8383 3.8394 3.8496 3.8512 4.4478 4.4480 4.5546 4.5564 4.6015 4.6046 4.7890 4.7948 4.8196 4.8197 4.8817 4.8886 4.9818 4.9842 5.0805 5.0824 5.1045 5.1048 5.1433 5.1464 5.1821 5.1890 5.3021 5.3077 5.3236 5.3362 5.3806 5.3827 5.3958 5.4076 5.4265 5.4271 5.4356 5.4381 5.4836 5.4906 5.5264 5.5317 5.5329 5.5335 5.5997 5.5998 5.6842 5.6922 8.0236 8.0240 9.4471 9.4472 9.7293 9.7309 10.4032 10.4039 10.5828 10.5831 10.8382 10.8427 10.9350 10.9353 10.9598 10.9622 11.2649 11.2649 11.3452 11.3477 11.4824 11.4831 11.6674 11.6679 11.6965 11.6975 11.7622 11.7629 11.8706 11.8711 12.1779 12.1789 12.4301 12.4305 12.4508 12.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4292 ( 21185 PWs) bands (ev): -66.5760 -66.5760 -66.5759 -66.5759 -33.5279 -33.5279 -33.5279 -33.5279 -33.2426 -33.2426 -33.2425 -33.2425 -33.2395 -33.2395 -33.2395 -33.2395 -23.8488 -23.8488 -23.8152 -23.8152 -23.8054 -23.8054 -23.7956 -23.7956 -23.7909 -23.7909 -23.7812 -23.7812 -23.5482 -23.5482 -23.5430 -23.5430 -23.5070 -23.5070 -23.4875 -23.4875 -23.4850 -23.4850 -23.4781 -23.4781 -9.5744 -9.5730 -9.4868 -9.4862 -9.3331 -9.3309 -9.2810 -9.2779 -9.2749 -9.2699 -9.2507 -9.2496 -9.2024 -9.2018 -9.1567 -9.1531 -7.7939 -7.7857 -7.7607 -7.7598 -7.7386 -7.6997 -7.6954 -7.6767 -7.6314 -7.6112 -7.6051 -7.6003 -7.5250 -7.4974 -7.4950 -7.4699 -7.4589 -7.4571 -7.4358 -7.4203 -7.3963 -7.3751 -7.3634 -7.3584 -7.3380 -7.3201 -7.3058 -7.3044 -7.2875 -7.2685 -7.2612 -7.2295 -7.2175 -7.1948 -7.1738 -7.1734 -7.0710 -7.0578 -7.0382 -7.0275 -6.9888 -6.9769 -6.9530 -6.9526 -6.9298 -6.9273 -6.9124 -6.8891 -6.8803 -6.8633 -6.8555 -6.8382 -6.8376 -6.8320 -6.8028 -6.8007 -6.7918 -6.7792 -6.7529 -6.7475 -6.7188 -6.7177 -6.7032 -6.6980 -6.6851 -6.6722 -6.6666 -6.6622 -6.6425 -6.6407 -6.6247 -6.6181 3.8404 3.8414 3.8494 3.8499 4.5621 4.5628 4.6417 4.6430 4.6592 4.6605 4.7033 4.7071 4.7485 4.7551 4.7927 4.7941 4.9699 4.9729 4.9947 4.9956 5.0783 5.0797 5.0980 5.0985 5.2073 5.2111 5.2477 5.2506 5.3346 5.3377 5.4009 5.4037 5.4187 5.4196 5.4376 5.4383 5.4668 5.4685 5.4815 5.4834 5.4924 5.4924 5.5296 5.5309 5.5357 5.5379 5.6153 5.6214 8.3713 8.3714 9.0090 9.0091 10.1556 10.1568 10.5477 10.5483 10.6034 10.6036 10.8532 10.8545 10.9381 10.9406 11.1012 11.1015 11.2778 11.2789 11.4427 11.4431 11.6437 11.6439 11.6655 11.6661 11.8498 11.8498 11.9693 11.9697 12.0721 12.0724 12.1397 12.1402 12.2773 12.2779 12.4756 12.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21210 PWs) bands (ev): -66.5760 -66.5760 -66.5760 -66.5760 -33.5279 -33.5279 -33.5279 -33.5279 -33.2426 -33.2426 -33.2426 -33.2426 -33.2395 -33.2395 -33.2395 -33.2395 -23.8381 -23.8381 -23.8320 -23.8320 -23.8320 -23.8320 -23.7892 -23.7892 -23.7744 -23.7744 -23.7744 -23.7744 -23.5483 -23.5483 -23.5483 -23.5483 -23.5191 -23.5191 -23.4780 -23.4780 -23.4780 -23.4780 -23.4735 -23.4735 -9.5218 -9.5191 -9.5191 -9.5181 -9.3001 -9.2996 -9.2996 -9.2955 -9.2518 -9.2451 -9.2451 -9.2389 -9.2298 -9.2298 -9.1364 -9.1364 -7.8600 -7.8600 -7.8002 -7.7726 -7.7726 -7.7475 -7.7475 -7.7433 -7.6659 -7.6659 -7.5699 -7.5641 -7.5638 -7.5638 -7.4997 -7.4871 -7.4871 -7.4497 -7.4497 -7.4393 -7.3970 -7.3921 -7.3921 -7.3817 -7.3436 -7.3436 -7.3242 -7.3173 -7.3173 -7.2903 -7.2315 -7.2315 -7.1860 -7.1860 -7.1857 -7.1504 -7.0104 -7.0104 -6.9807 -6.9807 -6.9693 -6.9255 -6.9182 -6.9182 -6.9114 -6.9114 -6.8538 -6.8489 -6.8413 -6.8316 -6.8316 -6.8227 -6.8175 -6.8175 -6.8141 -6.7888 -6.7801 -6.7747 -6.7747 -6.7657 -6.7532 -6.7532 -6.7189 -6.7189 -6.6714 -6.6714 -6.6546 -6.6546 -6.6249 -6.6172 -6.6172 -6.6119 3.8917 3.8938 3.8947 3.8947 4.5418 4.5418 4.5433 4.5452 4.6307 4.6307 4.6541 4.6541 4.8847 4.8847 4.8879 4.8951 4.8951 4.8995 5.0912 5.0927 5.1001 5.1001 5.1080 5.1080 5.2304 5.2341 5.2365 5.2365 5.3107 5.3107 5.3399 5.3459 5.3462 5.3462 5.4065 5.4065 5.5095 5.5095 5.5130 5.5184 5.5184 5.5207 5.5569 5.5569 5.5892 5.5984 5.5984 5.5996 8.2486 8.2486 9.4749 9.4749 9.8581 9.8587 9.8636 9.8636 10.7880 10.7895 10.7907 10.7907 11.0712 11.0712 11.1969 11.1969 11.1998 11.2008 11.2539 11.2539 11.3876 11.3876 11.5412 11.5413 11.5418 11.5418 11.9751 11.9751 12.0604 12.0618 12.0640 12.0641 12.2313 12.2313 12.4852 12.4859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4292 ( 21144 PWs) bands (ev): -66.5759 -66.5759 -66.5759 -66.5759 -33.5279 -33.5279 -33.5279 -33.5279 -33.2425 -33.2425 -33.2425 -33.2425 -33.2395 -33.2394 -33.2394 -33.2394 -23.8258 -23.8258 -23.8205 -23.8205 -23.8205 -23.8205 -23.8013 -23.8013 -23.7846 -23.7846 -23.7846 -23.7846 -23.5500 -23.5500 -23.5500 -23.5500 -23.5079 -23.5079 -23.4851 -23.4851 -23.4778 -23.4778 -23.4778 -23.4778 -9.5432 -9.5416 -9.5413 -9.5413 -9.3155 -9.3141 -9.3141 -9.3125 -9.2202 -9.2202 -9.2133 -9.2133 -9.2132 -9.2131 -9.1709 -9.1709 -7.8220 -7.8220 -7.7558 -7.7558 -7.7228 -7.7116 -7.7116 -7.7024 -7.6443 -7.6332 -7.6332 -7.6294 -7.5577 -7.5577 -7.4701 -7.4626 -7.4626 -7.4352 -7.4214 -7.4214 -7.3869 -7.3869 -7.3664 -7.3460 -7.3460 -7.3298 -7.3100 -7.3100 -7.2500 -7.2480 -7.2276 -7.2276 -7.1982 -7.1935 -7.1935 -7.1689 -7.0654 -7.0654 -6.9780 -6.9780 -6.9767 -6.9727 -6.9727 -6.9381 -6.9253 -6.9213 -6.9213 -6.9039 -6.8689 -6.8505 -6.8329 -6.8329 -6.8253 -6.8183 -6.8183 -6.8103 -6.7918 -6.7918 -6.7481 -6.7481 -6.7374 -6.7175 -6.7175 -6.7081 -6.6833 -6.6833 -6.6644 -6.6644 -6.6482 -6.6292 -6.6292 -6.6207 3.8748 3.8759 3.8771 3.8771 4.6386 4.6386 4.6419 4.6422 4.6598 4.6598 4.6702 4.6702 4.7808 4.7828 4.7849 4.7849 4.8288 4.8288 5.0621 5.0638 5.0638 5.0645 5.0934 5.0934 5.2095 5.2150 5.2150 5.2162 5.3273 5.3273 5.3864 5.3864 5.4114 5.4123 5.4164 5.4164 5.4756 5.4775 5.4828 5.4828 5.4886 5.4886 5.5474 5.5495 5.5510 5.5510 5.5683 5.5683 8.4947 8.4947 9.0580 9.0580 10.2169 10.2173 10.2204 10.2204 10.7094 10.7111 10.7121 10.7121 11.2533 11.2533 11.2624 11.2624 11.3027 11.3027 11.3033 11.3035 11.5936 11.5941 11.5941 11.5946 11.8451 11.8451 11.9951 11.9954 11.9954 11.9956 12.0716 12.0716 12.3643 12.3653 12.3667 12.3667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3321 ev ! total energy = -1218.99708447 Ry Harris-Foulkes estimate = -1218.99708448 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -573.05998264 Ry hartree contribution = 356.05734360 Ry xc contribution = -231.47366711 Ry ewald contribution = -770.52077832 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file K6MgO4.save init_run : 9.58s CPU 6.43s WALL ( 1 calls) electrons : 342.30s CPU 250.94s WALL ( 1 calls) Called by init_run: wfcinit : 6.80s CPU 4.59s WALL ( 1 calls) potinit : 0.33s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 256.02s CPU 204.29s WALL ( 16 calls) sum_band : 70.24s CPU 37.20s WALL ( 16 calls) v_of_rho : 0.81s CPU 0.43s WALL ( 17 calls) v_h : 0.07s CPU 0.03s WALL ( 17 calls) v_xc : 0.74s CPU 0.40s WALL ( 17 calls) newd : 14.91s CPU 8.73s WALL ( 17 calls) mix_rho : 0.56s CPU 0.31s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.22s CPU 0.65s WALL ( 198 calls) cegterg : 239.82s CPU 195.79s WALL ( 96 calls) Called by sum_band: sum_band:bec : 5.44s CPU 2.77s WALL ( 96 calls) addusdens : 7.86s CPU 5.06s WALL ( 16 calls) Called by *egterg: h_psi : 144.79s CPU 99.61s WALL ( 525 calls) s_psi : 15.63s CPU 15.61s WALL ( 525 calls) g_psi : 0.25s CPU 0.28s WALL ( 423 calls) cdiaghg : 48.74s CPU 49.54s WALL ( 519 calls) cegterg:over : 12.16s CPU 12.22s WALL ( 423 calls) cegterg:upda : 10.53s CPU 10.76s WALL ( 423 calls) cegterg:last : 4.06s CPU 4.08s WALL ( 96 calls) cdiaghg:chol : 3.34s CPU 3.38s WALL ( 519 calls) cdiaghg:inve : 2.45s CPU 2.53s WALL ( 519 calls) cdiaghg:para : 4.79s CPU 4.82s WALL ( 1038 calls) Called by h_psi: h_psi:vloc : 115.43s CPU 70.29s WALL ( 525 calls) h_psi:vnl : 28.38s CPU 28.59s WALL ( 525 calls) add_vuspsi : 13.97s CPU 14.22s WALL ( 525 calls) General routines calbec : 28.96s CPU 21.77s WALL ( 621 calls) fft : 2.74s CPU 1.47s WALL ( 511 calls) ffts : 0.30s CPU 0.15s WALL ( 132 calls) fftw : 137.66s CPU 79.32s WALL ( 262132 calls) interpolate : 0.72s CPU 0.38s WALL ( 132 calls) Parallel routines fft_scatter : 45.50s CPU 30.70s WALL ( 262775 calls) PWSCF : 5m57.56s CPU 4m26.12s WALL This run was terminated on: 19:54:30 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=