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 58 34 9 2894 1300 192 Max 59 35 10 2903 1330 199 Sum 4239 2511 709 208755 94585 14073 bravais-lattice index = 14 lattice parameter (alat) = 14.2734 a.u. unit-cell volume = 2666.1290 (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)= 14.273398 celldm(2)= 1.000000 celldm(3)= 1.088816 celldm(4)= 0.258201 celldm(5)= 0.258201 celldm(6)= -0.335874 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.335874 0.941907 0.000000 ) a(3) = ( 0.281133 0.398721 0.973399 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.356589 -0.434881 ) b(2) = ( 0.000000 1.061676 -0.434881 ) b(3) = ( 0.000000 0.000000 1.027328 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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. # 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 S 6.00 32.06500 S( 1.00) Ge 4.00 72.64000 Ge( 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 0.3424425), wk = 0.0740741 k( 3) = ( 0.0000000 0.3538920 -0.1449603), wk = 0.0740741 k( 4) = ( 0.0000000 0.3538920 0.1974822), wk = 0.0740741 k( 5) = ( 0.0000000 0.3538920 -0.4874028), wk = 0.0740741 k( 6) = ( 0.3333333 0.1188631 -0.1449603), wk = 0.0740741 k( 7) = ( 0.3333333 0.1188631 0.1974822), wk = 0.0740741 k( 8) = ( 0.3333333 0.1188631 -0.4874028), wk = 0.0740741 k( 9) = ( 0.3333333 0.4727551 -0.2899206), wk = 0.0740741 k( 10) = ( 0.3333333 0.4727551 0.0525220), wk = 0.0740741 k( 11) = ( 0.3333333 0.4727551 -0.6323631), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2350289 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2350289 0.3424425), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2350289 -0.3424425), 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: 208755 G-vectors FFT dimensions: ( 75, 75, 90) Smooth grid: 94585 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 340, 118) NL pseudopotentials 1.13 Mb ( 170, 436) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2901) G-vector shells 0.02 Mb ( 2779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 340, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.57 Mb ( 436, 2, 118) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 97.88541, renormalised to 98.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -502.61718393 Ry Harris-Foulkes estimate = -503.11503281 Ry estimated scf accuracy < 0.75376344 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 4.9 total cpu time spent up to now is 30.9 secs total energy = -502.79018394 Ry Harris-Foulkes estimate = -502.99971393 Ry estimated scf accuracy < 0.39539195 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs total energy = -502.87728315 Ry Harris-Foulkes estimate = -502.89679846 Ry estimated scf accuracy < 0.04039185 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 5.9 total cpu time spent up to now is 48.6 secs total energy = -502.88798887 Ry Harris-Foulkes estimate = -502.88964351 Ry estimated scf accuracy < 0.00572389 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 4.2 total cpu time spent up to now is 57.3 secs total energy = -502.88906293 Ry Harris-Foulkes estimate = -502.88906289 Ry estimated scf accuracy < 0.00004959 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-08, avg # of iterations = 3.3 total cpu time spent up to now is 66.5 secs total energy = -502.88908789 Ry Harris-Foulkes estimate = -502.88908752 Ry estimated scf accuracy < 0.00000796 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 74.7 secs total energy = -502.88909063 Ry Harris-Foulkes estimate = -502.88909079 Ry estimated scf accuracy < 0.00000232 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.6 total cpu time spent up to now is 82.2 secs total energy = -502.88909125 Ry Harris-Foulkes estimate = -502.88909124 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -502.88909130 Ry Harris-Foulkes estimate = -502.88909130 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 98.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11839 PWs) bands (ev): -25.8657 -25.8657 -25.8505 -25.8505 -25.6706 -25.6706 -25.6660 -25.6660 -25.5631 -25.5631 -25.5590 -25.5590 -9.6134 -9.6134 -9.6062 -9.6062 -9.5212 -9.5212 -9.4454 -9.4454 -9.3945 -9.3945 -9.3645 -9.3645 -9.3228 -9.3228 -9.3040 -9.3040 -9.2668 -9.2668 -9.2218 -9.2218 -9.1827 -9.1827 -9.1357 -9.1357 -9.1155 -9.1155 -9.0980 -9.0980 -9.0728 -9.0728 -9.0375 -9.0375 -8.9881 -8.9881 -8.9690 -8.9690 -8.9515 -8.9515 -8.2153 -8.2153 -7.2809 -7.2809 -7.2724 -7.2724 -7.2601 -7.2601 -7.2462 -7.2462 -3.8001 -3.8001 -2.0890 -2.0890 0.4415 0.4415 0.4852 0.4852 0.6172 0.6172 0.7946 0.7946 0.9105 0.9105 2.2082 2.2082 2.2297 2.2297 2.3747 2.3747 2.4721 2.4721 2.5196 2.5196 2.7768 2.7768 2.7981 2.7981 2.9809 2.9809 3.0302 3.0302 3.0835 3.0835 3.1547 3.1547 3.2165 3.2165 6.6560 6.6560 7.0600 7.0600 7.8489 7.8489 7.8708 7.8708 8.2401 8.2401 8.5503 8.5503 8.6885 8.6885 8.9068 8.9068 8.9294 8.9294 9.0646 9.0646 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 0.3424 ( 11817 PWs) bands (ev): -25.8654 -25.8654 -25.8507 -25.8507 -25.6699 -25.6699 -25.6666 -25.6666 -25.5637 -25.5637 -25.5584 -25.5584 -9.6140 -9.6140 -9.6071 -9.6071 -9.4844 -9.4844 -9.4522 -9.4522 -9.4212 -9.4212 -9.3755 -9.3755 -9.3489 -9.3489 -9.3150 -9.3150 -9.2784 -9.2784 -9.2291 -9.2291 -9.1790 -9.1790 -9.1611 -9.1611 -9.1443 -9.1443 -9.1002 -9.1002 -9.0737 -9.0737 -9.0547 -9.0547 -8.9948 -8.9948 -8.9812 -8.9812 -8.6785 -8.6785 -8.3141 -8.3141 -7.3143 -7.3143 -7.2844 -7.2844 -7.2666 -7.2666 -7.2346 -7.2346 -3.6904 -3.6904 -2.2104 -2.2104 0.3966 0.3966 0.4896 0.4896 0.5291 0.5291 0.8238 0.8238 0.9198 0.9198 2.1286 2.1286 2.3406 2.3406 2.3587 2.3587 2.5038 2.5038 2.5163 2.5163 2.8197 2.8197 2.8305 2.8305 2.9668 2.9668 2.9908 2.9908 3.0657 3.0657 3.1018 3.1018 3.5816 3.5816 6.4986 6.4986 7.0003 7.0003 7.8518 7.8518 7.9045 7.9046 8.0696 8.0696 8.4171 8.4171 8.4585 8.4585 8.6232 8.6232 9.0426 9.0426 9.0846 9.0846 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 0.3539-0.1450 ( 11820 PWs) bands (ev): -25.8653 -25.8653 -25.8507 -25.8507 -25.6694 -25.6694 -25.6671 -25.6671 -25.5629 -25.5629 -25.5593 -25.5593 -9.6428 -9.6428 -9.5994 -9.5994 -9.5031 -9.5031 -9.4578 -9.4578 -9.4200 -9.4200 -9.3917 -9.3917 -9.3222 -9.3222 -9.2972 -9.2972 -9.2797 -9.2797 -9.2446 -9.2446 -9.1912 -9.1912 -9.1559 -9.1559 -9.1312 -9.1312 -9.1185 -9.1185 -9.0565 -9.0565 -9.0331 -9.0331 -9.0084 -9.0084 -8.9897 -8.9897 -8.6181 -8.6181 -8.2940 -8.2940 -7.3547 -7.3547 -7.3017 -7.3017 -7.2747 -7.2747 -7.2354 -7.2354 -3.6941 -3.6941 -2.1733 -2.1733 0.3888 0.3888 0.4861 0.4861 0.5506 0.5506 0.9850 0.9850 1.0515 1.0515 2.0312 2.0312 2.0899 2.0899 2.2490 2.2490 2.4427 2.4427 2.6025 2.6025 2.6964 2.6964 2.8366 2.8366 2.9087 2.9087 2.9941 2.9941 3.0653 3.0653 3.2374 3.2374 3.5083 3.5083 6.6569 6.6569 7.4178 7.4178 7.6354 7.6354 7.7955 7.7955 8.1028 8.1028 8.3751 8.3751 8.4772 8.4772 8.6567 8.6567 8.9115 8.9115 9.0198 9.0198 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 0.3539 0.1975 ( 11833 PWs) bands (ev): -25.8655 -25.8655 -25.8506 -25.8506 -25.6695 -25.6695 -25.6671 -25.6671 -25.5629 -25.5629 -25.5593 -25.5593 -9.6460 -9.6460 -9.6364 -9.6364 -9.5066 -9.5066 -9.4842 -9.4842 -9.3950 -9.3950 -9.3727 -9.3727 -9.3234 -9.3234 -9.2850 -9.2850 -9.2651 -9.2651 -9.2427 -9.2427 -9.1752 -9.1752 -9.1593 -9.1593 -9.1414 -9.1414 -9.1161 -9.1161 -9.0602 -9.0602 -9.0287 -9.0287 -9.0048 -9.0048 -8.9863 -8.9863 -8.6623 -8.6623 -8.2242 -8.2242 -7.3765 -7.3765 -7.3310 -7.3310 -7.2746 -7.2746 -7.2268 -7.2268 -3.6850 -3.6850 -2.2057 -2.2057 0.4243 0.4243 0.4844 0.4844 0.5868 0.5868 0.8602 0.8602 1.0528 1.0528 2.1808 2.1808 2.2463 2.2463 2.3691 2.3691 2.4386 2.4386 2.4574 2.4574 2.6148 2.6148 2.8705 2.8705 2.9224 2.9224 2.9730 2.9730 3.0939 3.0939 3.1633 3.1633 3.3712 3.3712 6.6570 6.6570 7.3338 7.3338 7.7608 7.7608 7.9961 7.9961 8.0412 8.0412 8.3536 8.3536 8.4170 8.4170 8.6554 8.6554 8.7823 8.7823 8.9980 8.9981 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 0.3539-0.4874 ( 11830 PWs) bands (ev): -25.8653 -25.8653 -25.8508 -25.8508 -25.6688 -25.6688 -25.6678 -25.6678 -25.5633 -25.5633 -25.5588 -25.5588 -9.6625 -9.6625 -9.6066 -9.6066 -9.5098 -9.5098 -9.4612 -9.4612 -9.4073 -9.4073 -9.3861 -9.3861 -9.3248 -9.3248 -9.3022 -9.3022 -9.2692 -9.2692 -9.2376 -9.2376 -9.1834 -9.1834 -9.1663 -9.1663 -9.1407 -9.1407 -9.1158 -9.1158 -9.0678 -9.0678 -9.0367 -9.0367 -9.0144 -9.0144 -8.9679 -8.9679 -8.5471 -8.5471 -8.3170 -8.3170 -7.3668 -7.3668 -7.3197 -7.3197 -7.2754 -7.2754 -7.2472 -7.2472 -3.6316 -3.6316 -2.2495 -2.2495 0.4160 0.4160 0.4686 0.4686 0.5070 0.5070 0.8929 0.8929 1.1068 1.1068 1.9995 1.9995 2.2204 2.2204 2.3504 2.3504 2.4735 2.4735 2.4985 2.4985 2.6439 2.6439 2.8430 2.8430 2.9456 2.9456 3.0020 3.0020 3.1246 3.1246 3.1655 3.1655 3.6200 3.6200 6.4392 6.4392 7.4729 7.4729 7.6775 7.6775 7.8065 7.8065 8.1591 8.1591 8.3161 8.3161 8.4672 8.4672 8.6622 8.6622 8.7940 8.7940 8.8834 8.8834 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 0.1189-0.1450 ( 11820 PWs) bands (ev): -25.8653 -25.8653 -25.8507 -25.8507 -25.6694 -25.6694 -25.6671 -25.6671 -25.5629 -25.5629 -25.5593 -25.5593 -9.6428 -9.6428 -9.5994 -9.5994 -9.5031 -9.5031 -9.4578 -9.4578 -9.4200 -9.4200 -9.3917 -9.3917 -9.3222 -9.3222 -9.2972 -9.2972 -9.2797 -9.2797 -9.2446 -9.2446 -9.1912 -9.1912 -9.1559 -9.1559 -9.1312 -9.1312 -9.1185 -9.1185 -9.0565 -9.0565 -9.0331 -9.0331 -9.0084 -9.0084 -8.9897 -8.9897 -8.6181 -8.6181 -8.2940 -8.2940 -7.3547 -7.3547 -7.3017 -7.3017 -7.2747 -7.2747 -7.2354 -7.2354 -3.6941 -3.6941 -2.1733 -2.1733 0.3888 0.3888 0.4861 0.4861 0.5506 0.5506 0.9850 0.9850 1.0515 1.0515 2.0312 2.0312 2.0899 2.0899 2.2490 2.2490 2.4427 2.4427 2.6025 2.6025 2.6963 2.6963 2.8366 2.8366 2.9087 2.9087 2.9941 2.9941 3.0653 3.0653 3.2374 3.2374 3.5083 3.5083 6.6569 6.6569 7.4178 7.4178 7.6354 7.6354 7.7955 7.7955 8.1028 8.1028 8.3751 8.3751 8.4772 8.4772 8.6567 8.6567 8.9115 8.9115 9.0197 9.0198 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 0.1189 0.1975 ( 11833 PWs) bands (ev): -25.8655 -25.8655 -25.8506 -25.8506 -25.6695 -25.6695 -25.6671 -25.6671 -25.5629 -25.5629 -25.5593 -25.5593 -9.6460 -9.6460 -9.6364 -9.6364 -9.5066 -9.5066 -9.4842 -9.4842 -9.3950 -9.3950 -9.3727 -9.3727 -9.3234 -9.3234 -9.2850 -9.2850 -9.2651 -9.2651 -9.2427 -9.2427 -9.1752 -9.1752 -9.1593 -9.1593 -9.1414 -9.1414 -9.1161 -9.1161 -9.0602 -9.0602 -9.0287 -9.0287 -9.0048 -9.0048 -8.9863 -8.9863 -8.6623 -8.6623 -8.2242 -8.2242 -7.3765 -7.3765 -7.3310 -7.3310 -7.2746 -7.2746 -7.2268 -7.2268 -3.6850 -3.6850 -2.2057 -2.2057 0.4243 0.4243 0.4844 0.4844 0.5868 0.5868 0.8602 0.8602 1.0528 1.0528 2.1808 2.1808 2.2463 2.2463 2.3691 2.3691 2.4386 2.4386 2.4574 2.4574 2.6148 2.6148 2.8705 2.8705 2.9224 2.9224 2.9730 2.9730 3.0939 3.0939 3.1633 3.1633 3.3712 3.3712 6.6570 6.6570 7.3338 7.3338 7.7608 7.7608 7.9961 7.9961 8.0412 8.0412 8.3536 8.3536 8.4170 8.4170 8.6554 8.6554 8.7823 8.7823 8.9981 8.9981 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 0.1189-0.4874 ( 11830 PWs) bands (ev): -25.8653 -25.8653 -25.8508 -25.8508 -25.6688 -25.6688 -25.6678 -25.6678 -25.5633 -25.5633 -25.5588 -25.5588 -9.6625 -9.6625 -9.6066 -9.6066 -9.5098 -9.5098 -9.4612 -9.4612 -9.4073 -9.4073 -9.3861 -9.3861 -9.3248 -9.3248 -9.3022 -9.3022 -9.2692 -9.2692 -9.2376 -9.2376 -9.1834 -9.1834 -9.1663 -9.1663 -9.1407 -9.1407 -9.1158 -9.1158 -9.0678 -9.0678 -9.0367 -9.0367 -9.0144 -9.0144 -8.9679 -8.9679 -8.5471 -8.5471 -8.3170 -8.3170 -7.3668 -7.3668 -7.3197 -7.3197 -7.2754 -7.2754 -7.2472 -7.2472 -3.6316 -3.6316 -2.2495 -2.2495 0.4160 0.4160 0.4686 0.4686 0.5070 0.5070 0.8929 0.8929 1.1068 1.1068 1.9995 1.9995 2.2204 2.2204 2.3504 2.3504 2.4735 2.4735 2.4985 2.4985 2.6439 2.6439 2.8430 2.8430 2.9456 2.9456 3.0020 3.0020 3.1246 3.1246 3.1655 3.1655 3.6200 3.6200 6.4392 6.4392 7.4729 7.4729 7.6775 7.6775 7.8065 7.8065 8.1591 8.1591 8.3161 8.3161 8.4672 8.4672 8.6622 8.6622 8.7940 8.7940 8.8834 8.8834 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 0.4728-0.2899 ( 11815 PWs) bands (ev): -25.8652 -25.8652 -25.8508 -25.8508 -25.6696 -25.6696 -25.6670 -25.6670 -25.5627 -25.5627 -25.5595 -25.5595 -9.6524 -9.6524 -9.5950 -9.5950 -9.5344 -9.5344 -9.4546 -9.4546 -9.4335 -9.4335 -9.3787 -9.3787 -9.3450 -9.3450 -9.2914 -9.2914 -9.2709 -9.2709 -9.2388 -9.2388 -9.1916 -9.1916 -9.1623 -9.1623 -9.1313 -9.1313 -9.1038 -9.1038 -9.0580 -9.0580 -9.0373 -9.0373 -9.0215 -9.0215 -8.9735 -8.9735 -8.5004 -8.5004 -8.3446 -8.3446 -7.3560 -7.3560 -7.3502 -7.3502 -7.2585 -7.2585 -7.2504 -7.2504 -3.6388 -3.6388 -2.2030 -2.2030 0.3506 0.3506 0.4050 0.4050 0.5643 0.5643 1.0385 1.0385 1.0855 1.0855 2.0427 2.0427 2.1008 2.1008 2.1371 2.1371 2.4373 2.4373 2.5398 2.5398 2.7083 2.7083 2.7433 2.7433 2.9508 2.9508 3.0382 3.0382 3.0727 3.0727 3.3361 3.3361 3.6653 3.6653 6.6257 6.6257 7.4663 7.4663 7.5392 7.5392 7.6189 7.6189 8.1421 8.1421 8.2305 8.2305 8.2784 8.2784 8.6308 8.6308 8.7796 8.7796 9.0189 9.0189 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 0.4728 0.0525 ( 11848 PWs) bands (ev): -25.8654 -25.8654 -25.8507 -25.8507 -25.6690 -25.6690 -25.6677 -25.6677 -25.5620 -25.5620 -25.5602 -25.5602 -9.6851 -9.6851 -9.6177 -9.6177 -9.5346 -9.5346 -9.4743 -9.4743 -9.4066 -9.4066 -9.3687 -9.3687 -9.3344 -9.3344 -9.2798 -9.2798 -9.2653 -9.2653 -9.2391 -9.2391 -9.1894 -9.1894 -9.1594 -9.1594 -9.1174 -9.1174 -9.1044 -9.1044 -9.0778 -9.0778 -9.0240 -9.0240 -9.0117 -9.0117 -8.9706 -8.9706 -8.5236 -8.5236 -8.2920 -8.2920 -7.4096 -7.4096 -7.3552 -7.3552 -7.2542 -7.2542 -7.2436 -7.2436 -3.6751 -3.6751 -2.1620 -2.1620 0.4459 0.4459 0.5604 0.5604 0.5947 0.5947 0.9027 0.9027 0.9938 0.9938 2.0303 2.0303 2.0707 2.0707 2.2063 2.2063 2.5571 2.5571 2.5861 2.5861 2.6166 2.6166 2.6577 2.6577 2.9539 2.9539 3.0329 3.0329 3.0501 3.0501 3.2965 3.2965 3.3708 3.3708 6.7123 6.7123 7.6281 7.6281 7.8378 7.8378 7.8876 7.8876 8.0003 8.0003 8.3130 8.3130 8.4619 8.4619 8.5902 8.5902 9.0239 9.0239 9.2551 9.2553 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 0.4728-0.6324 ( 11814 PWs) bands (ev): -25.8653 -25.8653 -25.8507 -25.8507 -25.6695 -25.6695 -25.6670 -25.6670 -25.5627 -25.5627 -25.5595 -25.5595 -9.6656 -9.6656 -9.6332 -9.6332 -9.5184 -9.5184 -9.4722 -9.4722 -9.4152 -9.4152 -9.3703 -9.3703 -9.3271 -9.3271 -9.2908 -9.2908 -9.2594 -9.2594 -9.2411 -9.2411 -9.1845 -9.1845 -9.1647 -9.1647 -9.1304 -9.1304 -9.1187 -9.1187 -9.0554 -9.0554 -9.0352 -9.0352 -9.0155 -9.0155 -8.9738 -8.9738 -8.5457 -8.5457 -8.2568 -8.2568 -7.4078 -7.4078 -7.3802 -7.3802 -7.2716 -7.2716 -7.2023 -7.2023 -3.6317 -3.6317 -2.2291 -2.2291 0.3646 0.3646 0.4492 0.4492 0.5393 0.5393 0.9682 0.9682 1.0343 1.0343 2.1630 2.1630 2.2612 2.2612 2.2862 2.2862 2.3846 2.3846 2.5012 2.5012 2.5882 2.5882 2.7245 2.7245 2.9873 2.9873 3.0998 3.0998 3.1144 3.1144 3.2218 3.2218 3.5202 3.5202 6.5472 6.5472 7.4454 7.4454 7.6974 7.6974 7.9069 7.9069 7.9911 7.9911 8.1103 8.1103 8.1549 8.1549 8.5920 8.5920 8.9658 8.9658 9.0096 9.0096 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 = 0.3333-0.2350 0.0000 ( 11808 PWs) bands (ev): -25.8654 -25.8654 -25.8506 -25.8506 -25.6707 -25.6707 -25.6659 -25.6659 -25.5627 -25.5627 -25.5594 -25.5594 -9.6199 -9.6199 -9.5983 -9.5983 -9.5177 -9.5177 -9.4796 -9.4796 -9.4171 -9.4171 -9.3952 -9.3952 -9.3429 -9.3429 -9.3004 -9.3004 -9.2735 -9.2735 -9.2254 -9.2254 -9.2016 -9.2016 -9.1632 -9.1632 -9.1236 -9.1236 -9.1001 -9.1001 -9.0759 -9.0759 -9.0459 -9.0459 -9.0117 -9.0117 -8.9618 -8.9618 -8.6150 -8.6150 -8.2860 -8.2860 -7.3989 -7.3989 -7.2873 -7.2873 -7.2646 -7.2646 -7.2060 -7.2060 -3.6946 -3.6946 -2.1453 -2.1453 0.3313 0.3313 0.4799 0.4799 0.4968 0.4968 0.7979 0.7979 1.1045 1.1045 2.1424 2.1424 2.2092 2.2092 2.2435 2.2435 2.5125 2.5125 2.5298 2.5298 2.6167 2.6167 2.8893 2.8893 2.9073 2.9073 2.9529 2.9529 3.0548 3.0548 3.3854 3.3854 3.5732 3.5732 6.8250 6.8250 7.2857 7.2857 7.4988 7.4988 7.6137 7.6137 7.8255 7.8255 8.1576 8.1576 8.2689 8.2689 8.6337 8.6337 8.9405 8.9405 9.0478 9.0479 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 = 0.3333-0.2350 0.3424 ( 11828 PWs) bands (ev): -25.8653 -25.8653 -25.8507 -25.8507 -25.6701 -25.6701 -25.6665 -25.6665 -25.5626 -25.5626 -25.5596 -25.5596 -9.6657 -9.6657 -9.6064 -9.6064 -9.5357 -9.5357 -9.4471 -9.4471 -9.4150 -9.4150 -9.3800 -9.3800 -9.3474 -9.3474 -9.3008 -9.3008 -9.2687 -9.2687 -9.2305 -9.2305 -9.1869 -9.1869 -9.1573 -9.1573 -9.1392 -9.1392 -9.1008 -9.1008 -9.0612 -9.0612 -9.0308 -9.0308 -9.0046 -9.0046 -8.9824 -8.9824 -8.5316 -8.5316 -8.3331 -8.3331 -7.3589 -7.3589 -7.3365 -7.3365 -7.2669 -7.2669 -7.2387 -7.2387 -3.6755 -3.6755 -2.1520 -2.1520 0.4437 0.4437 0.4696 0.4696 0.5475 0.5475 0.8204 0.8204 0.9640 0.9640 2.1090 2.1090 2.1895 2.1895 2.2736 2.2736 2.4435 2.4435 2.5703 2.5703 2.6290 2.6290 2.8320 2.8320 2.8751 2.8751 3.0093 3.0093 3.0665 3.0665 3.2621 3.2621 3.5698 3.5698 6.8186 6.8186 7.3809 7.3809 7.5837 7.5837 7.7881 7.7881 8.1265 8.1265 8.2785 8.2785 8.4346 8.4346 8.7313 8.7313 8.8546 8.8546 8.9523 8.9523 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 = 0.3333-0.2350-0.3424 ( 11828 PWs) bands (ev): -25.8653 -25.8653 -25.8507 -25.8507 -25.6701 -25.6701 -25.6665 -25.6665 -25.5626 -25.5626 -25.5596 -25.5596 -9.6657 -9.6657 -9.6064 -9.6064 -9.5357 -9.5357 -9.4471 -9.4471 -9.4150 -9.4150 -9.3800 -9.3800 -9.3474 -9.3474 -9.3008 -9.3008 -9.2687 -9.2687 -9.2305 -9.2305 -9.1869 -9.1869 -9.1573 -9.1573 -9.1392 -9.1392 -9.1008 -9.1008 -9.0612 -9.0612 -9.0308 -9.0308 -9.0046 -9.0046 -8.9824 -8.9824 -8.5316 -8.5316 -8.3331 -8.3331 -7.3589 -7.3589 -7.3365 -7.3365 -7.2669 -7.2669 -7.2387 -7.2387 -3.6755 -3.6755 -2.1520 -2.1520 0.4437 0.4437 0.4696 0.4696 0.5475 0.5475 0.8204 0.8204 0.9640 0.9640 2.1090 2.1090 2.1895 2.1895 2.2736 2.2736 2.4435 2.4435 2.5703 2.5703 2.6290 2.6290 2.8320 2.8320 2.8751 2.8751 3.0093 3.0093 3.0665 3.0665 3.2621 3.2621 3.5698 3.5698 6.8186 6.8186 7.3809 7.3809 7.5837 7.5837 7.7881 7.7881 8.1265 8.1265 8.2785 8.2785 8.4346 8.4346 8.7313 8.7313 8.8546 8.8546 8.9523 8.9523 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 4.8856 ev ! total energy = -502.88909131 Ry Harris-Foulkes estimate = -502.88909131 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.80512927 Ry hartree contribution = 105.80101996 Ry xc contribution = -111.90475756 Ry ewald contribution = -348.98022443 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K3GeS3.save init_run : 3.49s CPU 3.61s WALL ( 1 calls) electrons : 91.31s CPU 92.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.91s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 76.02s CPU 76.75s WALL ( 11 calls) sum_band : 13.08s CPU 13.21s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.10s CPU 2.15s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 322 calls) cegterg : 72.79s CPU 73.44s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.24s WALL ( 154 calls) addusdens : 1.18s CPU 1.19s WALL ( 11 calls) Called by *egterg: h_psi : 47.02s CPU 47.62s WALL ( 714 calls) s_psi : 5.06s CPU 5.06s WALL ( 714 calls) g_psi : 0.06s CPU 0.06s WALL ( 546 calls) cdiaghg : 16.14s CPU 16.23s WALL ( 686 calls) cegterg:over : 2.85s CPU 2.82s WALL ( 546 calls) cegterg:upda : 1.74s CPU 1.79s WALL ( 546 calls) cegterg:last : 0.75s CPU 0.76s WALL ( 154 calls) cdiaghg:chol : 0.70s CPU 0.75s WALL ( 686 calls) cdiaghg:inve : 0.50s CPU 0.54s WALL ( 686 calls) cdiaghg:para : 1.12s CPU 1.08s WALL ( 1372 calls) Called by h_psi: h_psi:vloc : 36.68s CPU 37.25s WALL ( 714 calls) h_psi:vnl : 10.19s CPU 10.27s WALL ( 714 calls) add_vuspsi : 5.45s CPU 5.49s WALL ( 714 calls) General routines calbec : 6.54s CPU 6.55s WALL ( 868 calls) fft : 0.28s CPU 0.32s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 41.69s CPU 42.41s WALL ( 231180 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 27.18s CPU 28.20s WALL ( 231603 calls) PWSCF : 1m40.64s CPU 1m43.46s WALL This run was terminated on: 22:49:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=