Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:33:41 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 47 29 8 2404 1154 175 Max 48 30 9 2412 1181 179 Sum 3417 2105 595 173275 84129 12707 bravais-lattice index = 14 lattice parameter (alat) = 14.2655 a.u. unit-cell volume = 2461.8995 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 259.0000 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)= 14.265470 celldm(2)= 1.000000 celldm(3)= 1.275384 celldm(4)= 0.511617 celldm(5)= 0.511617 celldm(6)= 0.582514 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.582514 0.812821 0.000000 ) a(3) = ( 0.652508 0.335145 1.043320 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.716657 -0.395204 ) b(2) = ( 0.000000 1.230284 -0.395204 ) b(3) = ( 0.000000 0.000000 0.958479 ) 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 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3194930), wk = 0.0416667 k( 3) = ( 0.0000000 0.3075709 -0.0988009), wk = 0.0416667 k( 4) = ( 0.0000000 0.3075709 0.2206921), wk = 0.0416667 k( 5) = ( 0.0000000 0.3075709 -0.4182939), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6151418 0.1976018), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6151418 0.5170948), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1791644 -0.0988009), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1791644 0.2206921), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1791644 -0.4182939), wk = 0.0416667 k( 11) = ( 0.2500000 0.1284066 -0.1976018), wk = 0.0416667 k( 12) = ( 0.2500000 0.1284066 0.1218912), wk = 0.0416667 k( 13) = ( 0.2500000 0.1284066 -0.5170948), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7943062 0.0988009), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7943062 0.4182939), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7943062 -0.2206921), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4867353 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4867353 0.3194930), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4867353 -0.3194930), wk = 0.0416667 k( 20) = ( -0.5000000 0.3583287 0.1976018), wk = 0.0208333 k( 21) = ( -0.5000000 0.3583287 0.5170948), wk = 0.0416667 k( 22) = ( -0.5000000 0.6658997 0.0988009), wk = 0.0416667 k( 23) = ( -0.5000000 0.6658997 0.4182939), wk = 0.0416667 k( 24) = ( -0.5000000 0.6658997 -0.2206921), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2568131 0.3952036), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2568131 0.7146967), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 173275 G-vectors FFT dimensions: ( 75, 75, 96) Smooth grid: 84129 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 310, 96) NL pseudopotentials 0.87 Mb ( 155, 368) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2405) G-vector shells 0.02 Mb ( 2360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 310, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.08 Mb ( 368, 2, 96) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.90701, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 68.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 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 = 8.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.1 secs total energy = -386.52133316 Ry Harris-Foulkes estimate = -386.95069354 Ry estimated scf accuracy < 0.64870994 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 4.0 total cpu time spent up to now is 55.5 secs total energy = -386.64175515 Ry Harris-Foulkes estimate = -386.86132065 Ry estimated scf accuracy < 0.40942974 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.4 secs total energy = -386.74048300 Ry Harris-Foulkes estimate = -386.76919987 Ry estimated scf accuracy < 0.06345417 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 4.4 total cpu time spent up to now is 86.4 secs total energy = -386.75421599 Ry Harris-Foulkes estimate = -386.75432336 Ry estimated scf accuracy < 0.00194380 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 6.9 total cpu time spent up to now is 105.8 secs total energy = -386.75452628 Ry Harris-Foulkes estimate = -386.75467344 Ry estimated scf accuracy < 0.00031654 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 119.1 secs total energy = -386.75459486 Ry Harris-Foulkes estimate = -386.75460221 Ry estimated scf accuracy < 0.00002559 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 133.2 secs total energy = -386.75460180 Ry Harris-Foulkes estimate = -386.75460070 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 149.7 secs total energy = -386.75460221 Ry Harris-Foulkes estimate = -386.75460234 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.3 secs total energy = -386.75460229 Ry Harris-Foulkes estimate = -386.75460229 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 177.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10541 PWs) bands (ev): -22.3478 -22.3478 -22.3411 -22.3411 -22.1964 -22.1964 -22.1883 -22.1883 -10.2631 -10.2631 -8.7817 -8.7817 -8.3126 -8.3126 -8.0748 -8.0748 -7.8010 -7.8010 -7.7562 -7.7562 -7.0621 -7.0621 -7.0101 -7.0101 -6.8836 -6.8836 -6.8826 -6.8826 -6.2555 -6.2555 -6.2117 -6.2117 -6.1914 -6.1914 -6.1296 -6.1296 -6.0548 -6.0548 -6.0335 -6.0335 -6.0155 -6.0155 -5.9881 -5.9881 -3.5471 -3.5471 -2.9876 -2.9876 -0.5023 -0.5023 -0.4425 -0.4425 -0.0460 -0.0460 0.6998 0.6998 0.7435 0.7435 1.7063 1.7063 1.9805 1.9805 2.3018 2.3018 2.3712 2.3712 2.6410 2.6410 2.7303 2.7303 2.8070 2.8070 2.8148 2.8148 2.9767 2.9767 3.0260 3.0260 3.2635 3.2635 5.7458 5.7458 6.0588 6.0588 7.2659 7.2659 7.9304 7.9304 8.0653 8.0653 8.2857 8.2857 8.7040 8.7040 8.8330 8.8330 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 0.0000 0.0000 0.0000 0.0000 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 0.3195 ( 10525 PWs) bands (ev): -22.3472 -22.3472 -22.3416 -22.3416 -22.1964 -22.1964 -22.1883 -22.1883 -10.2695 -10.2695 -8.8062 -8.8062 -8.3141 -8.3141 -8.0336 -8.0336 -7.7715 -7.7715 -7.7035 -7.7035 -7.0762 -7.0762 -7.0474 -7.0474 -6.8937 -6.8937 -6.8700 -6.8700 -6.2609 -6.2609 -6.2437 -6.2437 -6.1884 -6.1884 -6.1505 -6.1505 -6.0681 -6.0681 -6.0406 -6.0406 -6.0182 -6.0182 -5.9962 -5.9962 -3.5547 -3.5547 -2.9168 -2.9168 -0.4913 -0.4913 -0.4093 -0.4093 -0.0154 -0.0154 0.7092 0.7092 0.7643 0.7643 1.5756 1.5756 1.9668 1.9668 2.2331 2.2331 2.3123 2.3123 2.5192 2.5192 2.7369 2.7369 2.7885 2.7885 2.9157 2.9157 3.0327 3.0327 3.0923 3.0923 3.1531 3.1531 5.8414 5.8414 6.5329 6.5329 7.4332 7.4332 7.7646 7.7646 8.0751 8.0751 8.3459 8.3459 8.4065 8.4065 8.4900 8.4900 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 0.0000 0.0000 0.0000 0.0000 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 0.3076-0.0988 ( 10546 PWs) bands (ev): -22.3467 -22.3467 -22.3420 -22.3420 -22.1961 -22.1961 -22.1887 -22.1887 -10.2467 -10.2467 -8.7958 -8.7958 -8.4171 -8.4171 -8.0436 -8.0436 -7.8405 -7.8405 -7.7922 -7.7922 -7.0354 -7.0354 -6.9954 -6.9954 -6.8836 -6.8836 -6.8518 -6.8518 -6.2282 -6.2282 -6.1895 -6.1895 -6.1632 -6.1632 -6.1138 -6.1138 -6.0635 -6.0635 -6.0323 -6.0323 -5.9937 -5.9937 -5.9598 -5.9598 -3.5710 -3.5710 -2.7945 -2.7945 -0.5599 -0.5599 -0.3776 -0.3776 -0.0083 -0.0083 0.6958 0.6958 0.7806 0.7806 1.3164 1.3164 1.8348 1.8348 2.2846 2.2846 2.3449 2.3449 2.4510 2.4510 2.5875 2.5875 2.7847 2.7847 2.8201 2.8201 2.8528 2.8528 3.0372 3.0372 3.1450 3.1450 5.9298 5.9298 6.4747 6.4747 7.1762 7.1762 7.8994 7.8994 8.4514 8.4514 8.6070 8.6070 8.7105 8.7105 8.8548 8.8548 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 0.0000 0.0000 0.0000 0.0000 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 0.3076 0.2207 ( 10506 PWs) bands (ev): -22.3465 -22.3465 -22.3421 -22.3421 -22.1961 -22.1961 -22.1887 -22.1887 -10.2476 -10.2476 -8.8315 -8.8315 -8.4122 -8.4122 -8.0188 -8.0188 -7.7962 -7.7962 -7.7569 -7.7569 -7.0514 -7.0514 -7.0090 -7.0090 -6.8922 -6.8922 -6.8562 -6.8562 -6.2354 -6.2354 -6.2103 -6.2103 -6.1745 -6.1745 -6.1309 -6.1309 -6.0600 -6.0600 -6.0272 -6.0272 -6.0085 -6.0085 -5.9666 -5.9666 -3.5413 -3.5413 -2.7740 -2.7740 -0.5605 -0.5605 -0.3068 -0.3068 -0.0245 -0.0245 0.7431 0.7431 0.7540 0.7540 1.3046 1.3046 1.8498 1.8498 2.1410 2.1410 2.2580 2.2580 2.4438 2.4438 2.6235 2.6235 2.7703 2.7703 2.8238 2.8238 2.9143 2.9143 3.0423 3.0423 3.1181 3.1181 5.9550 5.9550 6.6700 6.6700 7.2160 7.2160 8.1769 8.1769 8.1921 8.1921 8.3721 8.3721 8.4950 8.4950 8.8533 8.8533 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 0.0000 0.0000 0.0000 0.0000 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 0.3076-0.4183 ( 10521 PWs) bands (ev): -22.3461 -22.3461 -22.3425 -22.3425 -22.1961 -22.1961 -22.1887 -22.1887 -10.2519 -10.2519 -8.8225 -8.8225 -8.4102 -8.4102 -8.0209 -8.0209 -7.8121 -7.8121 -7.7371 -7.7371 -7.0523 -7.0523 -7.0198 -7.0198 -6.8855 -6.8855 -6.8498 -6.8498 -6.2447 -6.2447 -6.2019 -6.2019 -6.1757 -6.1757 -6.1303 -6.1303 -6.0737 -6.0737 -6.0235 -6.0235 -6.0099 -6.0099 -5.9664 -5.9664 -3.5671 -3.5671 -2.7363 -2.7363 -0.5504 -0.5504 -0.3283 -0.3283 0.0104 0.0104 0.6797 0.6797 0.8193 0.8193 1.2623 1.2623 1.8338 1.8338 2.0733 2.0733 2.2393 2.2393 2.4394 2.4394 2.6642 2.6642 2.6888 2.6888 2.9072 2.9072 2.9698 2.9698 3.0325 3.0325 3.1152 3.1152 6.0133 6.0133 6.7885 6.7885 7.3371 7.3371 7.9464 7.9464 8.1842 8.1842 8.4461 8.4461 8.5483 8.5483 8.7994 8.7994 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6151 0.1976 ( 10506 PWs) bands (ev): -22.3444 -22.3444 -22.3439 -22.3439 -22.1958 -22.1958 -22.1892 -22.1892 -10.2298 -10.2298 -8.8095 -8.8095 -8.4944 -8.4944 -8.0468 -8.0468 -7.8756 -7.8756 -7.8218 -7.8218 -7.0031 -7.0031 -6.9935 -6.9935 -6.8520 -6.8520 -6.8480 -6.8480 -6.2003 -6.2003 -6.1791 -6.1791 -6.1274 -6.1274 -6.1093 -6.1093 -6.0677 -6.0677 -6.0208 -6.0208 -5.9552 -5.9552 -5.9466 -5.9466 -3.5932 -3.5932 -2.5922 -2.5922 -0.6096 -0.6096 -0.2155 -0.2155 0.0219 0.0219 0.6502 0.6502 0.8120 0.8120 0.8823 0.8823 1.6987 1.6987 1.9789 1.9789 2.3503 2.3503 2.4636 2.4636 2.5109 2.5109 2.7165 2.7165 2.7503 2.7503 2.8434 2.8434 3.0270 3.0270 3.1245 3.1245 6.1720 6.1720 6.6768 6.6768 7.1475 7.1475 7.9968 7.9968 8.5782 8.5782 8.6851 8.6851 8.6872 8.6872 9.0732 9.0732 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6151 0.5171 ( 10515 PWs) bands (ev): -22.3445 -22.3445 -22.3439 -22.3439 -22.1957 -22.1957 -22.1892 -22.1892 -10.2290 -10.2290 -8.8479 -8.8479 -8.4924 -8.4924 -8.0197 -8.0197 -7.8317 -7.8317 -7.7902 -7.7902 -7.0184 -7.0184 -7.0022 -7.0022 -6.8751 -6.8751 -6.8414 -6.8414 -6.2182 -6.2182 -6.1858 -6.1858 -6.1382 -6.1382 -6.1240 -6.1240 -6.0747 -6.0747 -6.0175 -6.0175 -5.9664 -5.9664 -5.9471 -5.9471 -3.5542 -3.5542 -2.5808 -2.5808 -0.6173 -0.6173 -0.1371 -0.1371 0.0000 0.0000 0.7062 0.7062 0.7809 0.7809 0.8608 0.8608 1.7393 1.7393 1.9594 1.9594 2.2092 2.2092 2.4124 2.4124 2.5248 2.5248 2.6872 2.6872 2.7725 2.7725 2.9118 2.9118 3.0037 3.0037 3.1148 3.1148 6.1577 6.1577 6.8809 6.8809 7.1234 7.1234 8.0579 8.0579 8.4343 8.4343 8.5104 8.5104 8.8531 8.8531 9.0300 9.0300 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1792-0.0988 ( 10546 PWs) bands (ev): -22.3467 -22.3467 -22.3420 -22.3420 -22.1961 -22.1961 -22.1887 -22.1887 -10.2467 -10.2467 -8.7958 -8.7958 -8.4171 -8.4171 -8.0436 -8.0436 -7.8405 -7.8405 -7.7922 -7.7922 -7.0354 -7.0354 -6.9954 -6.9954 -6.8836 -6.8836 -6.8518 -6.8518 -6.2282 -6.2282 -6.1895 -6.1895 -6.1632 -6.1632 -6.1138 -6.1138 -6.0635 -6.0635 -6.0323 -6.0323 -5.9937 -5.9937 -5.9598 -5.9598 -3.5710 -3.5710 -2.7945 -2.7945 -0.5599 -0.5599 -0.3776 -0.3776 -0.0083 -0.0083 0.6958 0.6958 0.7806 0.7806 1.3164 1.3164 1.8348 1.8348 2.2846 2.2846 2.3449 2.3449 2.4510 2.4510 2.5875 2.5875 2.7847 2.7847 2.8201 2.8201 2.8528 2.8528 3.0372 3.0372 3.1450 3.1450 5.9298 5.9298 6.4747 6.4747 7.1762 7.1762 7.8994 7.8994 8.4514 8.4514 8.6070 8.6070 8.7105 8.7105 8.8548 8.8548 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1792 0.2207 ( 10506 PWs) bands (ev): -22.3465 -22.3465 -22.3421 -22.3421 -22.1961 -22.1961 -22.1887 -22.1887 -10.2476 -10.2476 -8.8315 -8.8315 -8.4122 -8.4122 -8.0188 -8.0188 -7.7962 -7.7962 -7.7569 -7.7569 -7.0514 -7.0514 -7.0090 -7.0090 -6.8922 -6.8922 -6.8562 -6.8562 -6.2354 -6.2354 -6.2103 -6.2103 -6.1745 -6.1745 -6.1309 -6.1309 -6.0600 -6.0600 -6.0272 -6.0272 -6.0085 -6.0085 -5.9666 -5.9666 -3.5413 -3.5413 -2.7740 -2.7740 -0.5605 -0.5605 -0.3068 -0.3068 -0.0245 -0.0245 0.7431 0.7431 0.7540 0.7540 1.3046 1.3046 1.8498 1.8498 2.1410 2.1410 2.2580 2.2580 2.4438 2.4438 2.6235 2.6235 2.7703 2.7703 2.8238 2.8238 2.9143 2.9143 3.0423 3.0423 3.1181 3.1181 5.9550 5.9550 6.6700 6.6700 7.2160 7.2160 8.1769 8.1769 8.1921 8.1921 8.3721 8.3721 8.4950 8.4950 8.8533 8.8533 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1792-0.4183 ( 10521 PWs) bands (ev): -22.3461 -22.3461 -22.3425 -22.3425 -22.1961 -22.1961 -22.1887 -22.1887 -10.2519 -10.2519 -8.8225 -8.8225 -8.4102 -8.4102 -8.0209 -8.0209 -7.8121 -7.8121 -7.7371 -7.7371 -7.0523 -7.0523 -7.0198 -7.0198 -6.8855 -6.8855 -6.8498 -6.8498 -6.2447 -6.2447 -6.2019 -6.2019 -6.1757 -6.1757 -6.1303 -6.1303 -6.0737 -6.0737 -6.0235 -6.0235 -6.0099 -6.0099 -5.9664 -5.9664 -3.5671 -3.5671 -2.7363 -2.7363 -0.5504 -0.5504 -0.3283 -0.3283 0.0104 0.0104 0.6797 0.6797 0.8193 0.8193 1.2623 1.2623 1.8338 1.8338 2.0733 2.0733 2.2393 2.2393 2.4394 2.4394 2.6642 2.6642 2.6888 2.6888 2.9072 2.9072 2.9698 2.9698 3.0325 3.0325 3.1152 3.1152 6.0133 6.0133 6.7885 6.7885 7.3371 7.3371 7.9464 7.9464 8.1842 8.1842 8.4461 8.4461 8.5483 8.5483 8.7994 8.7994 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1284-0.1976 ( 10520 PWs) bands (ev): -22.3473 -22.3473 -22.3413 -22.3413 -22.1959 -22.1959 -22.1891 -22.1891 -10.2698 -10.2698 -8.7765 -8.7765 -8.3169 -8.3169 -8.0711 -8.0711 -7.8072 -7.8072 -7.7480 -7.7480 -7.0469 -7.0469 -7.0207 -7.0207 -6.9001 -6.9001 -6.8646 -6.8646 -6.2339 -6.2339 -6.2072 -6.2072 -6.1880 -6.1880 -6.1147 -6.1147 -6.0914 -6.0914 -6.0458 -6.0458 -6.0191 -6.0191 -5.9818 -5.9818 -3.5874 -3.5874 -2.9144 -2.9144 -0.5215 -0.5215 -0.4789 -0.4789 0.0237 0.0237 0.6583 0.6583 0.7999 0.7999 1.6187 1.6187 2.0067 2.0067 2.1213 2.1213 2.4349 2.4349 2.6097 2.6097 2.7007 2.7007 2.7241 2.7241 2.8958 2.8958 3.0629 3.0629 3.0850 3.0850 3.1839 3.1839 5.7548 5.7548 6.4208 6.4208 7.1880 7.1880 7.7131 7.7131 7.9910 7.9910 8.2812 8.2812 8.2984 8.2984 8.8452 8.8453 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1284 0.1219 ( 10516 PWs) bands (ev): -22.3475 -22.3475 -22.3411 -22.3411 -22.1958 -22.1958 -22.1892 -22.1892 -10.2671 -10.2671 -8.7976 -8.7976 -8.3158 -8.3158 -8.0893 -8.0893 -7.7585 -7.7585 -7.7127 -7.7127 -7.0738 -7.0738 -7.0198 -7.0198 -6.8935 -6.8935 -6.8825 -6.8825 -6.2592 -6.2592 -6.2064 -6.2064 -6.1972 -6.1972 -6.1429 -6.1429 -6.0711 -6.0711 -6.0485 -6.0485 -6.0119 -6.0119 -5.9769 -5.9769 -3.5575 -3.5575 -2.9314 -2.9314 -0.4989 -0.4989 -0.4332 -0.4332 -0.0023 -0.0023 0.6937 0.6937 0.7884 0.7884 1.6993 1.6993 2.0144 2.0144 2.0909 2.0909 2.2884 2.2884 2.6525 2.6525 2.7150 2.7150 2.7341 2.7341 2.8932 2.8932 2.9770 2.9770 3.0684 3.0684 3.2153 3.2153 5.6853 5.6853 6.4458 6.4458 7.1624 7.1624 7.7807 7.7807 8.0915 8.0915 8.1601 8.1601 8.2509 8.2509 8.4843 8.4843 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1284-0.5171 ( 10492 PWs) bands (ev): -22.3469 -22.3469 -22.3416 -22.3416 -22.1958 -22.1958 -22.1892 -22.1892 -10.2713 -10.2713 -8.8296 -8.8296 -8.3176 -8.3176 -7.9969 -7.9969 -7.7626 -7.7626 -7.7103 -7.7103 -7.0648 -7.0648 -7.0330 -7.0330 -6.8998 -6.8998 -6.8928 -6.8928 -6.2359 -6.2359 -6.2174 -6.2174 -6.1974 -6.1974 -6.1469 -6.1469 -6.0945 -6.0945 -6.0452 -6.0452 -6.0307 -6.0307 -6.0139 -6.0139 -3.5382 -3.5382 -2.8874 -2.8874 -0.4891 -0.4891 -0.4359 -0.4359 0.0033 0.0033 0.7000 0.7000 0.7607 0.7607 1.5516 1.5516 2.0012 2.0012 2.0834 2.0834 2.2626 2.2626 2.5775 2.5775 2.7204 2.7204 2.8549 2.8549 2.9656 2.9656 3.0169 3.0169 3.0657 3.0657 3.1624 3.1624 5.8761 5.8761 6.6505 6.6505 7.2476 7.2476 7.8719 7.8719 8.0440 8.0440 8.1408 8.1408 8.1826 8.1826 8.2483 8.2483 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7943 0.0988 ( 10503 PWs) bands (ev): -22.3461 -22.3461 -22.3423 -22.3423 -22.1954 -22.1954 -22.1896 -22.1896 -10.2515 -10.2515 -8.8193 -8.8193 -8.4134 -8.4134 -8.0074 -8.0074 -7.8424 -7.8424 -7.7779 -7.7779 -7.0309 -7.0309 -6.9950 -6.9950 -6.8859 -6.8859 -6.8636 -6.8636 -6.1993 -6.1993 -6.1888 -6.1888 -6.1691 -6.1691 -6.1199 -6.1199 -6.0767 -6.0767 -6.0407 -6.0407 -5.9929 -5.9929 -5.9829 -5.9829 -3.5686 -3.5686 -2.7389 -2.7389 -0.5480 -0.5480 -0.4151 -0.4151 0.0209 0.0209 0.6408 0.6408 0.8248 0.8248 1.2780 1.2780 1.7976 1.7976 2.1493 2.1493 2.3054 2.3054 2.5098 2.5098 2.5546 2.5546 2.7389 2.7389 2.8690 2.8690 2.9026 2.9026 3.0923 3.0923 3.1525 3.1525 6.0139 6.0139 6.5991 6.5991 7.0973 7.0973 8.0296 8.0296 8.2178 8.2178 8.4666 8.4666 8.6093 8.6093 8.7289 8.7289 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7943 0.4183 ( 10527 PWs) bands (ev): -22.3465 -22.3465 -22.3419 -22.3419 -22.1953 -22.1953 -22.1897 -22.1897 -10.2505 -10.2505 -8.7985 -8.7985 -8.4232 -8.4232 -8.0858 -8.0858 -7.8122 -7.8122 -7.7293 -7.7293 -7.0572 -7.0572 -7.0023 -7.0023 -6.8843 -6.8843 -6.8460 -6.8460 -6.2460 -6.2460 -6.1875 -6.1875 -6.1700 -6.1700 -6.1296 -6.1296 -6.0704 -6.0704 -6.0265 -6.0265 -5.9876 -5.9876 -5.9459 -5.9459 -3.5907 -3.5907 -2.7353 -2.7353 -0.5566 -0.5566 -0.3830 -0.3830 0.0340 0.0340 0.7111 0.7111 0.8063 0.8063 1.3378 1.3378 1.7648 1.7648 2.1536 2.1536 2.3244 2.3244 2.4981 2.4981 2.5266 2.5266 2.7360 2.7360 2.7705 2.7705 2.9266 2.9266 3.0809 3.0809 3.1413 3.1413 5.8041 5.8041 6.6374 6.6374 7.0720 7.0720 8.0379 8.0379 8.1512 8.1512 8.3692 8.3692 8.7789 8.7789 8.9259 8.9259 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7943-0.2207 ( 10514 PWs) bands (ev): -22.3462 -22.3462 -22.3422 -22.3422 -22.1954 -22.1954 -22.1897 -22.1897 -10.2507 -10.2507 -8.8415 -8.8415 -8.4129 -8.4129 -8.0115 -8.0115 -7.7985 -7.7985 -7.7436 -7.7436 -7.0449 -7.0449 -7.0083 -7.0083 -6.8920 -6.8920 -6.8642 -6.8642 -6.2219 -6.2219 -6.1914 -6.1914 -6.1794 -6.1794 -6.1341 -6.1341 -6.0756 -6.0756 -6.0386 -6.0386 -5.9947 -5.9947 -5.9811 -5.9811 -3.5457 -3.5457 -2.7317 -2.7317 -0.5531 -0.5531 -0.3574 -0.3574 0.0117 0.0117 0.6847 0.6847 0.8038 0.8038 1.2950 1.2950 1.8046 1.8046 2.1187 2.1187 2.2349 2.2349 2.4260 2.4260 2.5909 2.5909 2.7688 2.7688 2.8432 2.8432 2.9515 2.9515 3.0585 3.0585 3.1351 3.1351 5.9542 5.9542 6.7529 6.7529 7.1159 7.1159 7.9212 7.9212 8.2895 8.2895 8.3913 8.3913 8.5106 8.5106 8.6716 8.6716 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4867-0.0000 ( 10523 PWs) bands (ev): -22.3445 -22.3445 -22.3439 -22.3439 -22.1958 -22.1958 -22.1892 -22.1892 -10.2273 -10.2273 -8.8378 -8.8378 -8.4946 -8.4946 -7.9987 -7.9987 -7.8729 -7.8729 -7.8218 -7.8218 -7.0137 -7.0137 -6.9754 -6.9754 -6.8831 -6.8831 -6.8424 -6.8424 -6.1951 -6.1951 -6.1787 -6.1787 -6.1403 -6.1403 -6.1087 -6.1087 -6.0602 -6.0602 -6.0350 -6.0350 -5.9657 -5.9657 -5.9466 -5.9466 -3.5517 -3.5517 -2.6115 -2.6115 -0.6176 -0.6176 -0.1837 -0.1837 -0.0091 -0.0091 0.6710 0.6710 0.7789 0.7789 0.8610 0.8610 1.7121 1.7121 2.0652 2.0652 2.2893 2.2893 2.3800 2.3800 2.5813 2.5813 2.6803 2.6803 2.8134 2.8134 2.8555 2.8555 2.9824 2.9824 3.1427 3.1427 6.2370 6.2370 6.6826 6.6826 7.0944 7.0944 8.2259 8.2259 8.3812 8.3812 8.6852 8.6852 8.7814 8.7814 8.9584 8.9590 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4867 0.3195 ( 10532 PWs) bands (ev): -22.3445 -22.3445 -22.3439 -22.3439 -22.1957 -22.1957 -22.1892 -22.1892 -10.2303 -10.2303 -8.8332 -8.8332 -8.4940 -8.4940 -8.0453 -8.0453 -7.8479 -7.8479 -7.7664 -7.7664 -7.0403 -7.0403 -6.9893 -6.9893 -6.8783 -6.8783 -6.8257 -6.8257 -6.2423 -6.2423 -6.1839 -6.1839 -6.1400 -6.1400 -6.1156 -6.1156 -6.0582 -6.0582 -6.0086 -6.0086 -5.9759 -5.9759 -5.9358 -5.9358 -3.5745 -3.5745 -2.5702 -2.5702 -0.6155 -0.6155 -0.1603 -0.1603 0.0216 0.0216 0.6876 0.6876 0.8030 0.8030 0.8719 0.8719 1.6709 1.6709 2.0215 2.0215 2.2615 2.2615 2.3327 2.3327 2.5410 2.5410 2.6826 2.6826 2.7620 2.7620 2.9479 2.9479 2.9765 2.9765 3.1337 3.1337 6.1293 6.1293 6.8416 6.8416 7.1579 7.1579 8.0315 8.0315 8.3807 8.3807 8.5723 8.5723 8.9241 8.9241 8.9605 8.9605 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4867-0.3195 ( 10532 PWs) bands (ev): -22.3445 -22.3445 -22.3439 -22.3439 -22.1957 -22.1957 -22.1892 -22.1892 -10.2303 -10.2303 -8.8332 -8.8332 -8.4940 -8.4940 -8.0453 -8.0453 -7.8479 -7.8479 -7.7664 -7.7664 -7.0403 -7.0403 -6.9893 -6.9893 -6.8783 -6.8783 -6.8257 -6.8257 -6.2423 -6.2423 -6.1839 -6.1839 -6.1400 -6.1400 -6.1156 -6.1156 -6.0582 -6.0582 -6.0086 -6.0086 -5.9759 -5.9759 -5.9358 -5.9358 -3.5745 -3.5745 -2.5702 -2.5702 -0.6155 -0.6155 -0.1603 -0.1603 0.0216 0.0216 0.6876 0.6876 0.8030 0.8030 0.8719 0.8719 1.6709 1.6709 2.0215 2.0215 2.2615 2.2615 2.3327 2.3327 2.5410 2.5410 2.6826 2.6826 2.7620 2.7620 2.9479 2.9479 2.9765 2.9765 3.1337 3.1337 6.1293 6.1293 6.8416 6.8416 7.1579 7.1579 8.0315 8.0315 8.3807 8.3807 8.5723 8.5723 8.9241 8.9241 8.9605 8.9606 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3583 0.1976 ( 10506 PWs) bands (ev): -22.3444 -22.3444 -22.3439 -22.3439 -22.1958 -22.1958 -22.1892 -22.1892 -10.2298 -10.2298 -8.8095 -8.8095 -8.4944 -8.4944 -8.0468 -8.0468 -7.8756 -7.8756 -7.8218 -7.8218 -7.0031 -7.0031 -6.9935 -6.9935 -6.8520 -6.8520 -6.8480 -6.8480 -6.2003 -6.2003 -6.1791 -6.1791 -6.1274 -6.1274 -6.1093 -6.1093 -6.0677 -6.0677 -6.0208 -6.0208 -5.9552 -5.9552 -5.9466 -5.9466 -3.5932 -3.5932 -2.5922 -2.5922 -0.6096 -0.6096 -0.2155 -0.2155 0.0219 0.0219 0.6502 0.6502 0.8120 0.8120 0.8823 0.8823 1.6987 1.6987 1.9789 1.9789 2.3503 2.3503 2.4636 2.4636 2.5109 2.5109 2.7165 2.7165 2.7503 2.7503 2.8434 2.8434 3.0270 3.0270 3.1245 3.1245 6.1720 6.1720 6.6768 6.6768 7.1475 7.1475 7.9968 7.9968 8.5782 8.5782 8.6851 8.6851 8.6872 8.6872 9.0732 9.0732 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3583 0.5171 ( 10515 PWs) bands (ev): -22.3445 -22.3445 -22.3439 -22.3439 -22.1957 -22.1957 -22.1892 -22.1892 -10.2290 -10.2290 -8.8479 -8.8479 -8.4924 -8.4924 -8.0197 -8.0197 -7.8317 -7.8317 -7.7902 -7.7902 -7.0184 -7.0184 -7.0022 -7.0022 -6.8751 -6.8751 -6.8414 -6.8414 -6.2182 -6.2182 -6.1858 -6.1858 -6.1382 -6.1382 -6.1240 -6.1240 -6.0747 -6.0747 -6.0175 -6.0175 -5.9664 -5.9664 -5.9471 -5.9471 -3.5542 -3.5542 -2.5808 -2.5808 -0.6173 -0.6173 -0.1371 -0.1371 0.0000 0.0000 0.7062 0.7062 0.7809 0.7809 0.8608 0.8608 1.7393 1.7393 1.9594 1.9594 2.2092 2.2092 2.4124 2.4124 2.5248 2.5248 2.6872 2.6872 2.7725 2.7725 2.9118 2.9118 3.0037 3.0037 3.1148 3.1148 6.1577 6.1577 6.8809 6.8809 7.1234 7.1234 8.0579 8.0579 8.4343 8.4343 8.5104 8.5104 8.8531 8.8531 9.0299 9.0300 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.6659 0.0988 ( 10503 PWs) bands (ev): -22.3461 -22.3461 -22.3423 -22.3423 -22.1954 -22.1954 -22.1896 -22.1896 -10.2515 -10.2515 -8.8193 -8.8193 -8.4134 -8.4134 -8.0074 -8.0074 -7.8424 -7.8424 -7.7779 -7.7779 -7.0309 -7.0309 -6.9950 -6.9950 -6.8859 -6.8859 -6.8636 -6.8636 -6.1993 -6.1993 -6.1888 -6.1888 -6.1691 -6.1691 -6.1199 -6.1199 -6.0767 -6.0767 -6.0407 -6.0407 -5.9929 -5.9929 -5.9829 -5.9829 -3.5686 -3.5686 -2.7389 -2.7389 -0.5480 -0.5480 -0.4151 -0.4151 0.0209 0.0209 0.6408 0.6408 0.8248 0.8248 1.2780 1.2780 1.7976 1.7976 2.1493 2.1493 2.3054 2.3054 2.5098 2.5098 2.5546 2.5546 2.7389 2.7389 2.8690 2.8690 2.9026 2.9026 3.0923 3.0923 3.1525 3.1525 6.0139 6.0139 6.5991 6.5991 7.0973 7.0973 8.0296 8.0296 8.2178 8.2178 8.4666 8.4666 8.6093 8.6093 8.7289 8.7289 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.6659 0.4183 ( 10527 PWs) bands (ev): -22.3465 -22.3465 -22.3419 -22.3419 -22.1953 -22.1953 -22.1897 -22.1897 -10.2505 -10.2505 -8.7985 -8.7985 -8.4232 -8.4232 -8.0858 -8.0858 -7.8122 -7.8122 -7.7293 -7.7293 -7.0572 -7.0572 -7.0023 -7.0023 -6.8843 -6.8843 -6.8460 -6.8460 -6.2460 -6.2460 -6.1875 -6.1875 -6.1700 -6.1700 -6.1296 -6.1296 -6.0704 -6.0704 -6.0265 -6.0265 -5.9876 -5.9876 -5.9459 -5.9459 -3.5907 -3.5907 -2.7353 -2.7353 -0.5566 -0.5566 -0.3830 -0.3830 0.0340 0.0340 0.7111 0.7111 0.8063 0.8063 1.3378 1.3378 1.7648 1.7648 2.1536 2.1536 2.3244 2.3244 2.4981 2.4981 2.5266 2.5266 2.7360 2.7360 2.7705 2.7705 2.9266 2.9266 3.0809 3.0809 3.1413 3.1413 5.8041 5.8041 6.6374 6.6374 7.0720 7.0720 8.0379 8.0379 8.1512 8.1512 8.3692 8.3692 8.7789 8.7789 8.9259 8.9259 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.6659-0.2207 ( 10514 PWs) bands (ev): -22.3462 -22.3462 -22.3422 -22.3422 -22.1954 -22.1954 -22.1897 -22.1897 -10.2507 -10.2507 -8.8415 -8.8415 -8.4129 -8.4129 -8.0115 -8.0115 -7.7985 -7.7985 -7.7436 -7.7436 -7.0449 -7.0449 -7.0083 -7.0083 -6.8920 -6.8920 -6.8642 -6.8642 -6.2219 -6.2219 -6.1914 -6.1914 -6.1794 -6.1794 -6.1341 -6.1341 -6.0756 -6.0756 -6.0386 -6.0386 -5.9947 -5.9947 -5.9811 -5.9811 -3.5457 -3.5457 -2.7317 -2.7317 -0.5531 -0.5531 -0.3574 -0.3574 0.0117 0.0117 0.6847 0.6847 0.8038 0.8038 1.2950 1.2950 1.8046 1.8046 2.1187 2.1187 2.2349 2.2349 2.4260 2.4260 2.5909 2.5909 2.7688 2.7688 2.8432 2.8432 2.9515 2.9515 3.0585 3.0585 3.1351 3.1351 5.9542 5.9542 6.7529 6.7529 7.1159 7.1159 7.9212 7.9212 8.2895 8.2895 8.3913 8.3913 8.5106 8.5106 8.6716 8.6716 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2568 0.3952 ( 10484 PWs) bands (ev): -22.3468 -22.3468 -22.3415 -22.3415 -22.1951 -22.1951 -22.1901 -22.1901 -10.2721 -10.2721 -8.8272 -8.8272 -8.3209 -8.3209 -7.9782 -7.9782 -7.8076 -7.8076 -7.7314 -7.7314 -7.0460 -7.0460 -7.0184 -7.0184 -6.9016 -6.9016 -6.8978 -6.8978 -6.2213 -6.2213 -6.1956 -6.1956 -6.1832 -6.1832 -6.1428 -6.1428 -6.0686 -6.0686 -6.0609 -6.0609 -6.0317 -6.0317 -6.0258 -6.0258 -3.5445 -3.5445 -2.8804 -2.8804 -0.5308 -0.5308 -0.4720 -0.4720 0.0126 0.0126 0.6548 0.6548 0.7740 0.7740 1.5450 1.5450 2.0392 2.0392 2.0514 2.0514 2.4404 2.4404 2.4877 2.4877 2.6959 2.6959 2.8497 2.8497 2.9048 2.9048 2.9733 2.9733 3.1621 3.1621 3.2136 3.2136 5.9320 5.9320 6.5509 6.5509 6.9660 6.9660 7.5801 7.5801 8.0224 8.0224 8.3740 8.3740 8.5059 8.6664 8.6664 8.8788 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2568 0.7147 ( 10509 PWs) bands (ev): -22.3472 -22.3472 -22.3411 -22.3411 -22.1950 -22.1950 -22.1902 -22.1902 -10.2712 -10.2712 -8.7929 -8.7929 -8.3194 -8.3194 -8.1031 -8.1031 -7.7764 -7.7764 -7.6797 -7.6797 -7.0748 -7.0748 -7.0204 -7.0204 -6.8928 -6.8928 -6.8799 -6.8799 -6.2491 -6.2491 -6.2071 -6.2071 -6.1909 -6.1909 -6.1415 -6.1415 -6.0751 -6.0751 -6.0559 -6.0559 -6.0112 -6.0112 -5.9750 -5.9750 -3.5817 -3.5817 -2.8805 -2.8805 -0.5089 -0.5089 -0.4719 -0.4719 0.0429 0.0429 0.6758 0.6758 0.8137 0.8137 1.6700 1.6700 1.8973 1.8973 2.0477 2.0477 2.3857 2.3857 2.6047 2.6047 2.6666 2.6666 2.7198 2.7198 2.9461 2.9461 3.0176 3.0176 3.1591 3.1591 3.1729 3.1729 5.6502 5.6502 6.5289 6.5289 7.0156 7.0156 7.7195 7.7195 8.0903 8.0903 8.1529 8.1529 8.3617 8.3617 8.6536 8.6536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1660 ev ! total energy = -386.75460231 Ry Harris-Foulkes estimate = -386.75460230 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.24302165 Ry hartree contribution = 61.72133597 Ry xc contribution = -121.58905035 Ry ewald contribution = -260.64386628 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2GeS3.save init_run : 6.51s CPU 6.66s WALL ( 1 calls) electrons : 164.04s CPU 165.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.51s CPU 5.59s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 139.19s CPU 140.61s WALL ( 11 calls) sum_band : 22.97s CPU 23.19s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.10s WALL ( 11 calls) newd : 1.76s CPU 1.79s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 598 calls) cegterg : 134.73s CPU 136.07s WALL ( 286 calls) Called by sum_band: sum_band:bec : 3.40s CPU 3.39s WALL ( 286 calls) addusdens : 0.96s CPU 0.98s WALL ( 11 calls) Called by *egterg: h_psi : 95.39s CPU 96.71s WALL ( 1270 calls) s_psi : 8.19s CPU 8.24s WALL ( 1270 calls) g_psi : 0.10s CPU 0.08s WALL ( 958 calls) cdiaghg : 26.54s CPU 26.60s WALL ( 1218 calls) cegterg:over : 3.84s CPU 3.88s WALL ( 958 calls) cegterg:upda : 2.34s CPU 2.40s WALL ( 958 calls) cegterg:last : 0.98s CPU 0.95s WALL ( 286 calls) cdiaghg:chol : 1.11s CPU 1.05s WALL ( 1218 calls) cdiaghg:inve : 0.73s CPU 0.72s WALL ( 1218 calls) cdiaghg:para : 1.65s CPU 1.67s WALL ( 2436 calls) Called by h_psi: h_psi:vloc : 82.51s CPU 83.80s WALL ( 1270 calls) h_psi:vnl : 12.73s CPU 12.75s WALL ( 1270 calls) add_vuspsi : 6.76s CPU 6.75s WALL ( 1270 calls) General routines calbec : 8.17s CPU 8.21s WALL ( 1556 calls) fft : 0.26s CPU 0.29s WALL ( 335 calls) ffts : 0.06s CPU 0.05s WALL ( 88 calls) fftw : 94.08s CPU 95.40s WALL ( 350336 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 53.48s CPU 55.06s WALL ( 350759 calls) PWSCF : 2m59.24s CPU 3m 6.20s WALL This run was terminated on: 21:36:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=