Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 37 10 3238 1449 215 Max 65 38 11 3242 1482 220 Sum 4621 2711 753 233267 105673 15589 bravais-lattice index = 14 lattice parameter (alat) = 14.8654 a.u. unit-cell volume = 2979.8663 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 41.0000 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)= 14.865370 celldm(2)= 1.000000 celldm(3)= 1.078001 celldm(4)= 0.259744 celldm(5)= 0.259744 celldm(6)= -0.334412 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.334412 0.942427 0.000000 ) a(3) = ( 0.280004 0.396467 0.962547 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.354842 -0.437056 ) b(2) = ( 0.000000 1.061090 -0.437056 ) b(3) = ( 0.000000 0.000000 1.038910 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Ge 4.00 72.64000 Ge( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3463034), wk = 0.0740741 k( 3) = ( 0.0000000 0.3536968 -0.1456854), wk = 0.0740741 k( 4) = ( 0.0000000 0.3536968 0.2006180), wk = 0.0740741 k( 5) = ( 0.0000000 0.3536968 -0.4919888), wk = 0.0740741 k( 6) = ( 0.3333333 0.1182806 -0.1456854), wk = 0.0740741 k( 7) = ( 0.3333333 0.1182806 0.2006180), wk = 0.0740741 k( 8) = ( 0.3333333 0.1182806 -0.4919888), wk = 0.0740741 k( 9) = ( 0.3333333 0.4719774 -0.2913708), wk = 0.0740741 k( 10) = ( 0.3333333 0.4719774 0.0549326), wk = 0.0740741 k( 11) = ( 0.3333333 0.4719774 -0.6376742), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2354162 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2354162 0.3463034), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2354162 -0.3463034), wk = 0.0740741 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 233267 G-vectors FFT dimensions: ( 80, 80, 90) Smooth grid: 105673 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 372, 118) NL pseudopotentials 0.90 Mb ( 186, 316) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 3242) G-vector shells 0.02 Mb ( 3152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 372, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.14 Mb ( 316, 2, 118) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 97.88515, renormalised to 98.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 61.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 3.7 total cpu time spent up to now is 22.9 secs total energy = -502.03177444 Ry Harris-Foulkes estimate = -502.31973172 Ry estimated scf accuracy < 0.47638992 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.7 secs total energy = -502.13104622 Ry Harris-Foulkes estimate = -502.23074105 Ry estimated scf accuracy < 0.17803561 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 3.6 total cpu time spent up to now is 41.7 secs total energy = -502.17019944 Ry Harris-Foulkes estimate = -502.18868201 Ry estimated scf accuracy < 0.03924510 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 4.2 total cpu time spent up to now is 51.1 secs total energy = -502.18022810 Ry Harris-Foulkes estimate = -502.18191044 Ry estimated scf accuracy < 0.00565942 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 7.3 total cpu time spent up to now is 62.5 secs total energy = -502.18124218 Ry Harris-Foulkes estimate = -502.18123361 Ry estimated scf accuracy < 0.00004804 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 3.1 total cpu time spent up to now is 71.6 secs total energy = -502.18126218 Ry Harris-Foulkes estimate = -502.18126170 Ry estimated scf accuracy < 0.00000881 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 80.4 secs total energy = -502.18126587 Ry Harris-Foulkes estimate = -502.18126632 Ry estimated scf accuracy < 0.00000383 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.1 secs total energy = -502.18126681 Ry Harris-Foulkes estimate = -502.18126677 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 97.4 secs total energy = -502.18126687 Ry Harris-Foulkes estimate = -502.18126687 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 105.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13187 PWs) bands (ev): -26.2133 -26.2133 -26.2009 -26.2009 -26.0178 -26.0178 -26.0130 -26.0130 -25.9802 -25.9802 -25.9791 -25.9791 -9.9463 -9.9463 -9.9220 -9.9220 -9.8229 -9.8229 -9.7769 -9.7769 -9.7411 -9.7411 -9.6925 -9.6925 -9.6912 -9.6912 -9.6594 -9.6594 -9.6191 -9.6191 -9.5784 -9.5784 -9.5373 -9.5373 -9.5243 -9.5243 -9.4703 -9.4703 -9.4656 -9.4656 -9.4405 -9.4405 -9.4202 -9.4202 -9.3882 -9.3882 -9.3648 -9.3648 -9.0700 -9.0700 -8.4606 -8.4606 -7.7539 -7.7539 -7.7277 -7.7277 -7.7159 -7.7159 -7.7049 -7.7049 -4.3382 -4.3382 -2.5396 -2.5396 0.4017 0.4017 0.4094 0.4094 0.5725 0.5725 0.7426 0.7426 0.8907 0.8907 2.0732 2.0732 2.1551 2.1551 2.3079 2.3079 2.3725 2.3725 2.4650 2.4650 2.6505 2.6505 2.6764 2.6764 2.8532 2.8532 2.8977 2.8977 3.0403 3.0403 3.1307 3.1307 3.2117 3.2117 6.0430 6.0430 6.3794 6.3794 7.1262 7.1262 7.3312 7.3312 7.6501 7.6501 8.0759 8.0759 8.2031 8.2031 8.4119 8.4119 8.4953 8.4953 8.5085 8.5085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3463 ( 13194 PWs) bands (ev): -26.2131 -26.2131 -26.2010 -26.2010 -26.0170 -26.0170 -26.0139 -26.0139 -25.9810 -25.9810 -25.9783 -25.9783 -9.9430 -9.9430 -9.9223 -9.9223 -9.8019 -9.8019 -9.7866 -9.7866 -9.7401 -9.7401 -9.7145 -9.7145 -9.6846 -9.6846 -9.6710 -9.6710 -9.6200 -9.6200 -9.5994 -9.5994 -9.5374 -9.5374 -9.5261 -9.5261 -9.4930 -9.4930 -9.4528 -9.4528 -9.4417 -9.4417 -9.4258 -9.4258 -9.4023 -9.4023 -9.3739 -9.3739 -8.8949 -8.8949 -8.5420 -8.5420 -7.7745 -7.7745 -7.7363 -7.7363 -7.7211 -7.7211 -7.7069 -7.7069 -4.2495 -4.2495 -2.6443 -2.6443 0.3668 0.3668 0.3942 0.3942 0.4671 0.4671 0.7731 0.7731 0.9141 0.9141 2.0496 2.0496 2.2470 2.2470 2.3048 2.3048 2.4346 2.4346 2.4527 2.4527 2.6916 2.6916 2.7282 2.7282 2.8719 2.8719 2.9673 2.9673 3.0483 3.0483 3.0893 3.0893 3.3586 3.3586 5.7794 5.7794 6.3642 6.3642 7.2667 7.2667 7.3280 7.3280 7.4713 7.4713 7.8613 7.8613 7.9661 7.9661 8.0802 8.0802 8.5476 8.5476 8.5561 8.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3537-0.1457 ( 13210 PWs) bands (ev): -26.2131 -26.2131 -26.2011 -26.2011 -26.0172 -26.0172 -26.0137 -26.0137 -25.9799 -25.9799 -25.9794 -25.9794 -9.9496 -9.9496 -9.9200 -9.9200 -9.8133 -9.8133 -9.7854 -9.7854 -9.7434 -9.7434 -9.7226 -9.7226 -9.6780 -9.6780 -9.6589 -9.6589 -9.6262 -9.6262 -9.5973 -9.5973 -9.5401 -9.5401 -9.5171 -9.5171 -9.4965 -9.4965 -9.4759 -9.4759 -9.4274 -9.4274 -9.4185 -9.4185 -9.3995 -9.3995 -9.3872 -9.3872 -8.8503 -8.8503 -8.5325 -8.5325 -7.7978 -7.7978 -7.7539 -7.7539 -7.7265 -7.7265 -7.7020 -7.7020 -4.2497 -4.2497 -2.6238 -2.6238 0.2939 0.2939 0.4144 0.4144 0.5183 0.5183 0.9360 0.9360 1.0627 1.0627 1.9243 1.9243 2.0047 2.0047 2.1742 2.1742 2.3583 2.3583 2.5441 2.5441 2.6345 2.6345 2.7604 2.7604 2.8154 2.8154 2.9241 2.9241 3.0166 3.0166 3.2041 3.2041 3.3203 3.3203 5.8987 5.8987 6.8046 6.8046 7.0485 7.0485 7.1806 7.1806 7.5905 7.5905 7.9619 7.9619 8.0066 8.0066 8.1876 8.1876 8.4310 8.4310 8.4930 8.4930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3537 0.2006 ( 13212 PWs) bands (ev): -26.2132 -26.2132 -26.2010 -26.2010 -26.0172 -26.0172 -26.0137 -26.0137 -25.9799 -25.9799 -25.9794 -25.9794 -9.9593 -9.9593 -9.9329 -9.9329 -9.8178 -9.8178 -9.7946 -9.7946 -9.7443 -9.7443 -9.7123 -9.7123 -9.6789 -9.6789 -9.6489 -9.6489 -9.6176 -9.6176 -9.5947 -9.5947 -9.5338 -9.5338 -9.5179 -9.5179 -9.4925 -9.4925 -9.4717 -9.4717 -9.4371 -9.4371 -9.4115 -9.4115 -9.4052 -9.4052 -9.3817 -9.3817 -8.8730 -8.8730 -8.4777 -8.4777 -7.8224 -7.8224 -7.7767 -7.7767 -7.7239 -7.7239 -7.6963 -7.6963 -4.2384 -4.2384 -2.6532 -2.6532 0.3379 0.3379 0.4288 0.4288 0.5292 0.5292 0.8119 0.8119 1.0608 1.0608 2.0908 2.0908 2.1269 2.1269 2.2679 2.2679 2.3708 2.3708 2.4370 2.4370 2.5454 2.5454 2.7694 2.7694 2.8433 2.8433 2.9106 2.9106 3.0224 3.0224 3.1315 3.1315 3.2012 3.2012 5.8790 5.8790 6.7452 6.7452 7.1172 7.1172 7.4333 7.4333 7.5037 7.5037 7.9179 7.9179 7.9534 7.9534 8.1963 8.1963 8.2905 8.2905 8.4949 8.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3537-0.4920 ( 13211 PWs) bands (ev): -26.2131 -26.2131 -26.2011 -26.2011 -26.0168 -26.0168 -26.0141 -26.0141 -25.9808 -25.9808 -25.9786 -25.9786 -9.9552 -9.9552 -9.9260 -9.9260 -9.8203 -9.8203 -9.7848 -9.7848 -9.7422 -9.7422 -9.7241 -9.7241 -9.6803 -9.6803 -9.6518 -9.6518 -9.6235 -9.6235 -9.6017 -9.6017 -9.5419 -9.5419 -9.5175 -9.5175 -9.4858 -9.4858 -9.4741 -9.4741 -9.4460 -9.4460 -9.4193 -9.4193 -9.4068 -9.4068 -9.3727 -9.3727 -8.7821 -8.7821 -8.5540 -8.5540 -7.8191 -7.8191 -7.7635 -7.7635 -7.7246 -7.7246 -7.7129 -7.7129 -4.1979 -4.1979 -2.6894 -2.6894 0.3200 0.3200 0.3833 0.3833 0.4723 0.4723 0.8573 0.8573 1.1231 1.1231 1.9054 1.9054 2.1346 2.1346 2.2921 2.2921 2.3886 2.3886 2.4418 2.4418 2.5710 2.5710 2.7538 2.7538 2.8559 2.8559 2.9489 2.9489 3.0978 3.0978 3.1325 3.1325 3.4227 3.4227 5.6399 5.6399 6.8188 6.8188 7.1092 7.1092 7.2031 7.2031 7.6453 7.6453 7.8184 7.8184 7.9562 7.9562 8.1360 8.1360 8.3255 8.3255 8.4182 8.4182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1183-0.1457 ( 13210 PWs) bands (ev): -26.2131 -26.2131 -26.2011 -26.2011 -26.0172 -26.0172 -26.0137 -26.0137 -25.9799 -25.9799 -25.9794 -25.9794 -9.9496 -9.9496 -9.9200 -9.9200 -9.8133 -9.8133 -9.7854 -9.7854 -9.7434 -9.7434 -9.7226 -9.7226 -9.6780 -9.6780 -9.6589 -9.6589 -9.6262 -9.6262 -9.5973 -9.5973 -9.5401 -9.5401 -9.5171 -9.5171 -9.4965 -9.4965 -9.4759 -9.4759 -9.4274 -9.4274 -9.4185 -9.4185 -9.3995 -9.3995 -9.3872 -9.3872 -8.8503 -8.8503 -8.5325 -8.5325 -7.7978 -7.7978 -7.7539 -7.7539 -7.7265 -7.7265 -7.7020 -7.7020 -4.2497 -4.2497 -2.6238 -2.6238 0.2939 0.2939 0.4144 0.4144 0.5183 0.5183 0.9360 0.9360 1.0627 1.0627 1.9243 1.9243 2.0047 2.0047 2.1742 2.1742 2.3583 2.3583 2.5441 2.5441 2.6345 2.6345 2.7604 2.7604 2.8154 2.8154 2.9241 2.9241 3.0166 3.0166 3.2041 3.2041 3.3203 3.3203 5.8987 5.8987 6.8046 6.8046 7.0485 7.0485 7.1806 7.1806 7.5905 7.5905 7.9619 7.9619 8.0066 8.0066 8.1876 8.1876 8.4310 8.4310 8.4930 8.4930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1183 0.2006 ( 13212 PWs) bands (ev): -26.2132 -26.2132 -26.2010 -26.2010 -26.0172 -26.0172 -26.0137 -26.0137 -25.9799 -25.9799 -25.9794 -25.9794 -9.9593 -9.9593 -9.9329 -9.9329 -9.8178 -9.8178 -9.7946 -9.7946 -9.7443 -9.7443 -9.7123 -9.7123 -9.6789 -9.6789 -9.6489 -9.6489 -9.6176 -9.6176 -9.5947 -9.5947 -9.5338 -9.5338 -9.5179 -9.5179 -9.4925 -9.4925 -9.4717 -9.4717 -9.4371 -9.4371 -9.4115 -9.4115 -9.4052 -9.4052 -9.3817 -9.3817 -8.8730 -8.8730 -8.4777 -8.4777 -7.8224 -7.8224 -7.7767 -7.7767 -7.7239 -7.7239 -7.6963 -7.6963 -4.2384 -4.2384 -2.6532 -2.6532 0.3379 0.3379 0.4288 0.4288 0.5292 0.5292 0.8119 0.8119 1.0608 1.0608 2.0908 2.0908 2.1269 2.1269 2.2679 2.2679 2.3708 2.3708 2.4370 2.4370 2.5454 2.5454 2.7694 2.7694 2.8433 2.8433 2.9106 2.9106 3.0224 3.0224 3.1315 3.1315 3.2012 3.2012 5.8790 5.8790 6.7452 6.7452 7.1172 7.1172 7.4333 7.4333 7.5037 7.5037 7.9179 7.9179 7.9534 7.9534 8.1963 8.1963 8.2905 8.2905 8.4949 8.4949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1183-0.4920 ( 13211 PWs) bands (ev): -26.2131 -26.2131 -26.2011 -26.2011 -26.0168 -26.0168 -26.0141 -26.0141 -25.9808 -25.9808 -25.9786 -25.9786 -9.9552 -9.9552 -9.9260 -9.9260 -9.8203 -9.8203 -9.7848 -9.7848 -9.7422 -9.7422 -9.7241 -9.7241 -9.6803 -9.6803 -9.6518 -9.6518 -9.6235 -9.6235 -9.6017 -9.6017 -9.5419 -9.5419 -9.5175 -9.5175 -9.4858 -9.4858 -9.4741 -9.4741 -9.4460 -9.4460 -9.4193 -9.4193 -9.4068 -9.4068 -9.3727 -9.3727 -8.7821 -8.7821 -8.5540 -8.5540 -7.8191 -7.8191 -7.7635 -7.7635 -7.7246 -7.7246 -7.7129 -7.7129 -4.1979 -4.1979 -2.6894 -2.6894 0.3200 0.3200 0.3833 0.3833 0.4723 0.4723 0.8573 0.8573 1.1231 1.1231 1.9054 1.9054 2.1346 2.1346 2.2921 2.2921 2.3886 2.3886 2.4418 2.4418 2.5710 2.5710 2.7538 2.7538 2.8559 2.8559 2.9489 2.9489 3.0978 3.0978 3.1325 3.1325 3.4227 3.4227 5.6399 5.6399 6.8188 6.8188 7.1092 7.1092 7.2031 7.2031 7.6453 7.6453 7.8184 7.8184 7.9562 7.9562 8.1360 8.1360 8.3255 8.3255 8.4182 8.4182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4720-0.2914 ( 13221 PWs) bands (ev): -26.2131 -26.2131 -26.2011 -26.2011 -26.0165 -26.0165 -26.0145 -26.0145 -25.9799 -25.9799 -25.9794 -25.9794 -9.9496 -9.9496 -9.9179 -9.9179 -9.8256 -9.8256 -9.7836 -9.7836 -9.7600 -9.7600 -9.7285 -9.7285 -9.6770 -9.6770 -9.6522 -9.6522 -9.6227 -9.6227 -9.5990 -9.5990 -9.5473 -9.5473 -9.5132 -9.5132 -9.4933 -9.4933 -9.4774 -9.4774 -9.4310 -9.4310 -9.4204 -9.4204 -9.4044 -9.4044 -9.3797 -9.3797 -8.7514 -8.7514 -8.5751 -8.5751 -7.8076 -7.8076 -7.8005 -7.8005 -7.7084 -7.7084 -7.7041 -7.7041 -4.2051 -4.2051 -2.6509 -2.6509 0.2612 0.2612 0.3123 0.3123 0.5256 0.5256 0.9946 0.9946 1.1050 1.1050 1.9428 1.9428 1.9781 1.9781 2.1086 2.1086 2.3642 2.3642 2.4689 2.4689 2.6304 2.6304 2.7606 2.7606 2.8627 2.8627 2.9485 2.9485 3.0222 3.0222 3.3076 3.3076 3.4563 3.4563 5.8449 5.8449 6.8108 6.8108 6.8813 6.8813 7.0226 7.0226 7.6567 7.6567 7.7428 7.7428 7.9403 7.9403 8.1443 8.1443 8.3252 8.3252 8.4927 8.4927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4720 0.0549 ( 13201 PWs) bands (ev): -26.2131 -26.2131 -26.2010 -26.2010 -26.0173 -26.0173 -26.0136 -26.0136 -25.9808 -25.9808 -25.9786 -25.9786 -9.9579 -9.9579 -9.9346 -9.9346 -9.8328 -9.8328 -9.8001 -9.8001 -9.7551 -9.7551 -9.7162 -9.7162 -9.6815 -9.6815 -9.6338 -9.6338 -9.6230 -9.6230 -9.6001 -9.6001 -9.5415 -9.5415 -9.5101 -9.5101 -9.5039 -9.5039 -9.4590 -9.4590 -9.4336 -9.4336 -9.4239 -9.4239 -9.4014 -9.4014 -9.3705 -9.3705 -8.7580 -8.7580 -8.5314 -8.5314 -7.8449 -7.8449 -7.7954 -7.7954 -7.7197 -7.7197 -7.7043 -7.7043 -4.2371 -4.2371 -2.6121 -2.6121 0.3607 0.3607 0.5042 0.5042 0.5600 0.5600 0.8526 0.8526 0.9880 0.9880 1.9031 1.9031 1.9662 1.9662 2.1382 2.1382 2.4620 2.4620 2.5393 2.5393 2.5903 2.5903 2.6017 2.6017 2.8073 2.8073 2.9833 2.9833 3.0081 3.0081 3.1428 3.1428 3.2727 3.2727 5.9429 5.9429 7.0611 7.0611 7.1798 7.1798 7.3776 7.3776 7.5689 7.5689 7.8453 7.8453 8.1368 8.1369 8.1778 8.1778 8.5248 8.5248 8.6529 8.6535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4720-0.6377 ( 13202 PWs) bands (ev): -26.2132 -26.2132 -26.2010 -26.2010 -26.0165 -26.0165 -26.0145 -26.0145 -25.9799 -25.9799 -25.9794 -25.9794 -9.9583 -9.9583 -9.9365 -9.9365 -9.8179 -9.8179 -9.7952 -9.7952 -9.7629 -9.7629 -9.7208 -9.7208 -9.6697 -9.6697 -9.6442 -9.6442 -9.6183 -9.6183 -9.5973 -9.5973 -9.5395 -9.5395 -9.5073 -9.5073 -9.4968 -9.4968 -9.4767 -9.4767 -9.4432 -9.4432 -9.4180 -9.4180 -9.4023 -9.4023 -9.3782 -9.3782 -8.7777 -8.7777 -8.5078 -8.5078 -7.8470 -7.8470 -7.8235 -7.8235 -7.7247 -7.7247 -7.6684 -7.6684 -4.1953 -4.1953 -2.6749 -2.6749 0.2720 0.2720 0.3612 0.3612 0.4912 0.4912 0.9286 0.9286 1.0534 1.0534 2.0466 2.0466 2.1630 2.1630 2.2479 2.2479 2.3462 2.3462 2.4195 2.4195 2.5261 2.5261 2.6907 2.6907 2.8865 2.8865 3.0202 3.0202 3.0767 3.0767 3.1952 3.1952 3.3115 3.3115 5.7594 5.7594 6.8531 6.8531 6.9364 6.9364 7.3509 7.3509 7.4721 7.4721 7.6847 7.6847 7.7454 7.7454 8.0595 8.0595 8.5505 8.5505 8.5687 8.5687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2354 0.0000 ( 13239 PWs) bands (ev): -26.2132 -26.2132 -26.2010 -26.2010 -26.0168 -26.0168 -26.0142 -26.0142 -25.9802 -25.9802 -25.9791 -25.9791 -9.9475 -9.9475 -9.9195 -9.9195 -9.8069 -9.8069 -9.7853 -9.7853 -9.7607 -9.7607 -9.7283 -9.7283 -9.6813 -9.6813 -9.6603 -9.6603 -9.6200 -9.6200 -9.5844 -9.5844 -9.5393 -9.5393 -9.5146 -9.5146 -9.4972 -9.4972 -9.4817 -9.4817 -9.4481 -9.4481 -9.4266 -9.4266 -9.3985 -9.3985 -9.3649 -9.3649 -8.8464 -8.8464 -8.5237 -8.5237 -7.8405 -7.8405 -7.7359 -7.7359 -7.7334 -7.7334 -7.6700 -7.6700 -4.2526 -4.2526 -2.5918 -2.5918 0.2486 0.2486 0.4165 0.4165 0.4334 0.4334 0.7558 0.7558 1.1083 1.1083 2.0300 2.0300 2.0880 2.0880 2.2096 2.2096 2.3930 2.3930 2.4838 2.4838 2.5975 2.5975 2.7861 2.7861 2.8636 2.8636 2.9113 2.9113 3.0129 3.0129 3.3387 3.3387 3.3869 3.3869 6.0890 6.0890 6.5298 6.5298 6.8904 6.8904 7.0464 7.0464 7.2875 7.2875 7.7389 7.7390 7.7945 7.7945 8.1970 8.1970 8.5424 8.5424 8.5624 8.5624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2354 0.3463 ( 13217 PWs) bands (ev): -26.2131 -26.2131 -26.2010 -26.2010 -26.0169 -26.0169 -26.0140 -26.0140 -25.9811 -25.9811 -25.9783 -25.9783 -9.9445 -9.9445 -9.9363 -9.9363 -9.8338 -9.8338 -9.7789 -9.7789 -9.7576 -9.7576 -9.7235 -9.7235 -9.6880 -9.6880 -9.6462 -9.6462 -9.6205 -9.6205 -9.5984 -9.5984 -9.5380 -9.5380 -9.5144 -9.5144 -9.5014 -9.5014 -9.4702 -9.4702 -9.4304 -9.4304 -9.4196 -9.4196 -9.4005 -9.4005 -9.3741 -9.3741 -8.7699 -8.7699 -8.5584 -8.5584 -7.8010 -7.8010 -7.7794 -7.7794 -7.7304 -7.7304 -7.7105 -7.7105 -4.2421 -4.2421 -2.5927 -2.5927 0.3684 0.3684 0.4209 0.4209 0.4955 0.4955 0.7682 0.7682 0.9507 0.9507 1.9939 1.9939 2.0995 2.0995 2.2247 2.2247 2.3559 2.3559 2.4986 2.4986 2.5791 2.5791 2.7506 2.7506 2.7926 2.7926 2.9678 2.9678 3.0110 3.0110 3.2073 3.2073 3.3646 3.3646 6.1084 6.1084 6.6752 6.6752 7.0248 7.0248 7.2746 7.2746 7.6577 7.6577 7.8108 7.8108 7.9017 7.9017 8.3083 8.3083 8.3529 8.3529 8.4584 8.4585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2354-0.3463 ( 13217 PWs) bands (ev): -26.2131 -26.2131 -26.2010 -26.2010 -26.0169 -26.0169 -26.0140 -26.0140 -25.9811 -25.9811 -25.9783 -25.9783 -9.9445 -9.9445 -9.9363 -9.9363 -9.8338 -9.8338 -9.7789 -9.7789 -9.7576 -9.7576 -9.7235 -9.7235 -9.6880 -9.6880 -9.6462 -9.6462 -9.6205 -9.6205 -9.5984 -9.5984 -9.5380 -9.5380 -9.5144 -9.5144 -9.5014 -9.5014 -9.4702 -9.4702 -9.4304 -9.4304 -9.4196 -9.4196 -9.4005 -9.4005 -9.3741 -9.3741 -8.7699 -8.7699 -8.5584 -8.5584 -7.8010 -7.8010 -7.7794 -7.7794 -7.7304 -7.7304 -7.7105 -7.7105 -4.2421 -4.2421 -2.5927 -2.5927 0.3684 0.3684 0.4209 0.4209 0.4955 0.4955 0.7682 0.7682 0.9507 0.9507 1.9939 1.9939 2.0995 2.0995 2.2247 2.2247 2.3559 2.3559 2.4986 2.4986 2.5791 2.5791 2.7506 2.7506 2.7926 2.7926 2.9678 2.9678 3.0110 3.0110 3.2073 3.2073 3.3646 3.3646 6.1084 6.1084 6.6752 6.6752 7.0248 7.0248 7.2746 7.2746 7.6577 7.6577 7.8108 7.8108 7.9017 7.9017 8.3082 8.3083 8.3529 8.3529 8.4584 8.4584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.3156 ev ! total energy = -502.18126688 Ry Harris-Foulkes estimate = -502.18126688 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.94424567 Ry hartree contribution = 105.69142066 Ry xc contribution = -119.91659144 Ry ewald contribution = -337.01185044 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K3GeSe3.save init_run : 3.72s CPU 3.85s WALL ( 1 calls) electrons : 98.48s CPU 99.52s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 3.16s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 83.85s CPU 84.64s WALL ( 11 calls) sum_band : 13.11s CPU 13.32s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 1.28s CPU 1.31s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 322 calls) cegterg : 81.61s CPU 82.35s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 154 calls) addusdens : 0.80s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 52.38s CPU 53.08s WALL ( 734 calls) s_psi : 3.37s CPU 3.40s WALL ( 734 calls) g_psi : 0.08s CPU 0.07s WALL ( 566 calls) cdiaghg : 20.16s CPU 20.21s WALL ( 706 calls) cegterg:over : 3.28s CPU 3.28s WALL ( 566 calls) cegterg:upda : 2.06s CPU 2.08s WALL ( 566 calls) cegterg:last : 0.93s CPU 0.92s WALL ( 154 calls) cdiaghg:chol : 0.85s CPU 0.81s WALL ( 706 calls) cdiaghg:inve : 0.60s CPU 0.60s WALL ( 706 calls) cdiaghg:para : 1.27s CPU 1.34s WALL ( 1412 calls) Called by h_psi: h_psi:vloc : 44.78s CPU 45.50s WALL ( 734 calls) h_psi:vnl : 7.45s CPU 7.45s WALL ( 734 calls) add_vuspsi : 3.70s CPU 3.71s WALL ( 734 calls) General routines calbec : 5.15s CPU 5.12s WALL ( 888 calls) fft : 0.38s CPU 0.39s WALL ( 335 calls) ffts : 0.06s CPU 0.04s WALL ( 88 calls) fftw : 51.14s CPU 52.13s WALL ( 229792 calls) interpolate : 0.14s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 34.62s CPU 35.24s WALL ( 230215 calls) PWSCF : 1m48.66s CPU 1m51.47s WALL This run was terminated on: 22:49:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=