Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:50:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 46 28 8 2367 1109 163 Max 47 29 9 2373 1136 170 Sum 3353 2041 577 170579 80947 12049 bravais-lattice index = 14 lattice parameter (alat) = 12.7160 a.u. unit-cell volume = 2368.8719 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 12.715966 celldm(2)= 0.991529 celldm(3)= 1.223213 celldm(4)= 0.312501 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.991529 0.000000 ) a(3) = ( 0.000000 0.382255 1.161951 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.008543 -0.331787 ) b(3) = ( 0.000000 0.000000 0.860621 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2868737), wk = 0.0555556 k( 3) = ( 0.0000000 0.2521358 -0.0829468), wk = 0.0555556 k( 4) = ( 0.0000000 0.2521358 0.2039269), wk = 0.0555556 k( 5) = ( 0.0000000 0.2521358 -0.3698205), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5042716 0.1658936), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5042716 0.4527673), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2868737), wk = 0.1111111 k( 10) = ( 0.3333333 0.2521358 -0.0829468), wk = 0.1111111 k( 11) = ( 0.3333333 0.2521358 0.2039269), wk = 0.1111111 k( 12) = ( 0.3333333 0.2521358 -0.3698205), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5042716 0.1658936), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5042716 0.4527673), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 170579 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 80947 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 310, 116) NL pseudopotentials 1.03 Mb ( 155, 436) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2371) G-vector shells 0.02 Mb ( 2283) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 310, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.54 Mb ( 436, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96794, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 65.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 2.9 total cpu time spent up to now is 23.4 secs total energy = -473.10928238 Ry Harris-Foulkes estimate = -473.46948674 Ry estimated scf accuracy < 0.60709510 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 4.8 total cpu time spent up to now is 33.4 secs total energy = -473.25147964 Ry Harris-Foulkes estimate = -473.37055490 Ry estimated scf accuracy < 0.21523548 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 42.4 secs total energy = -473.30185418 Ry Harris-Foulkes estimate = -473.31036737 Ry estimated scf accuracy < 0.01760081 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 8.1 total cpu time spent up to now is 55.1 secs total energy = -473.30691618 Ry Harris-Foulkes estimate = -473.30877002 Ry estimated scf accuracy < 0.00508462 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.30E-06, avg # of iterations = 7.7 total cpu time spent up to now is 67.1 secs total energy = -473.30789441 Ry Harris-Foulkes estimate = -473.30819452 Ry estimated scf accuracy < 0.00067283 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 4.1 total cpu time spent up to now is 75.9 secs total energy = -473.30805754 Ry Harris-Foulkes estimate = -473.30806549 Ry estimated scf accuracy < 0.00003495 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.1 secs total energy = -473.30806893 Ry Harris-Foulkes estimate = -473.30806927 Ry estimated scf accuracy < 0.00000280 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -473.30806989 Ry Harris-Foulkes estimate = -473.30807000 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 100.5 secs total energy = -473.30807006 Ry Harris-Foulkes estimate = -473.30807003 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 109.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10117 PWs) bands (ev): -28.8196 -28.8196 -28.8176 -28.8176 -28.3439 -28.3439 -28.3393 -28.3393 -11.6526 -11.6526 -11.6363 -11.6363 -11.2238 -11.2238 -11.1956 -11.1956 -10.5476 -10.5476 -10.5414 -10.5414 -10.5041 -10.5041 -10.4623 -10.4623 -10.1246 -10.1246 -10.0842 -10.0842 -10.0601 -10.0601 -10.0255 -10.0255 -7.8091 -7.8091 -7.4238 -7.4238 -5.9351 -5.9351 -5.7848 -5.7848 -5.7493 -5.7493 -5.7449 -5.7449 -5.7182 -5.7182 -5.6860 -5.6860 -1.5087 -1.5087 -1.1651 -1.1651 1.3533 1.3533 1.7581 1.7581 1.9179 1.9179 2.0873 2.0873 2.2841 2.2841 2.5287 2.5287 2.7922 2.7922 3.3841 3.3841 3.4503 3.4503 3.7385 3.7385 3.8783 3.8783 3.8872 3.8872 4.2087 4.2087 4.3206 4.3206 4.5990 4.5990 4.6589 4.6589 4.8992 4.8992 4.9066 4.9066 5.1052 5.1052 5.1422 5.1422 5.2132 5.2132 5.5679 5.5679 8.0606 8.0606 8.3111 8.3111 9.1074 9.1074 9.4095 9.4095 9.5903 9.5903 9.6861 9.6861 9.7116 9.7116 10.1433 10.1433 10.2890 10.2890 10.5039 10.5039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2869 ( 10117 PWs) bands (ev): -28.8196 -28.8196 -28.8176 -28.8176 -28.3439 -28.3439 -28.3394 -28.3394 -11.6513 -11.6513 -11.6333 -11.6333 -11.2200 -11.2200 -11.1935 -11.1935 -10.5468 -10.5468 -10.5377 -10.5377 -10.5015 -10.5015 -10.4610 -10.4610 -10.1303 -10.1303 -10.1047 -10.1047 -10.0692 -10.0692 -10.0286 -10.0286 -7.6956 -7.6956 -7.4838 -7.4838 -5.8992 -5.8992 -5.8107 -5.8107 -5.7844 -5.7844 -5.7683 -5.7683 -5.7290 -5.7290 -5.7030 -5.7030 -1.4130 -1.4130 -1.2250 -1.2250 1.5359 1.5359 1.8059 1.8059 1.9609 1.9609 2.0461 2.0461 2.2506 2.2506 2.6072 2.6072 3.0097 3.0097 3.4803 3.4803 3.5564 3.5564 3.5858 3.5858 3.7987 3.7987 3.9382 3.9382 4.1994 4.1994 4.2260 4.2260 4.2503 4.2503 4.5631 4.5631 4.7399 4.7399 4.7775 4.7775 4.9389 4.9389 5.0577 5.0577 5.2152 5.2152 5.4932 5.4932 8.2997 8.2997 8.3761 8.3761 9.2477 9.2477 9.5809 9.5809 9.6557 9.6557 9.9842 9.9842 10.1217 10.1217 10.3028 10.3028 10.3878 10.3878 10.5374 10.5374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.0829 ( 10123 PWs) bands (ev): -28.8194 -28.8194 -28.8179 -28.8179 -28.3437 -28.3437 -28.3395 -28.3395 -11.6507 -11.6507 -11.6388 -11.6388 -11.2241 -11.2241 -11.2015 -11.2015 -10.5466 -10.5466 -10.5415 -10.5415 -10.5016 -10.5016 -10.4697 -10.4697 -10.1297 -10.1297 -10.0958 -10.0958 -10.0591 -10.0591 -10.0299 -10.0299 -7.6943 -7.6943 -7.4137 -7.4137 -5.9585 -5.9585 -5.8277 -5.8277 -5.7734 -5.7734 -5.7488 -5.7488 -5.7275 -5.7275 -5.7076 -5.7076 -1.4444 -1.4444 -1.1640 -1.1640 1.4442 1.4442 1.7366 1.7366 1.8791 1.8791 2.1037 2.1037 2.1351 2.1351 2.5434 2.5434 2.7995 2.7995 3.4434 3.4434 3.5152 3.5152 3.8189 3.8189 4.0585 4.0585 4.0686 4.0686 4.2667 4.2667 4.3690 4.3690 4.5334 4.5334 4.5455 4.5455 4.6134 4.6134 4.6995 4.6995 5.0056 5.0056 5.0991 5.0991 5.2358 5.2358 5.4642 5.4642 8.0999 8.0999 8.2581 8.2581 8.7996 8.7996 9.2871 9.2871 9.6805 9.6805 9.7673 9.7673 9.9627 9.9627 10.1825 10.1825 10.3097 10.3097 10.4333 10.4333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521 0.2039 ( 10101 PWs) bands (ev): -28.8193 -28.8193 -28.8179 -28.8179 -28.3437 -28.3437 -28.3395 -28.3395 -11.6490 -11.6490 -11.6355 -11.6355 -11.2203 -11.2203 -11.1982 -11.1982 -10.5443 -10.5443 -10.5373 -10.5373 -10.4986 -10.4986 -10.4668 -10.4668 -10.1375 -10.1375 -10.1105 -10.1105 -10.0686 -10.0686 -10.0340 -10.0340 -7.6628 -7.6628 -7.4551 -7.4551 -5.9667 -5.9667 -5.8445 -5.8445 -5.7717 -5.7717 -5.7602 -5.7602 -5.7061 -5.7061 -5.6631 -5.6631 -1.3074 -1.3074 -1.2537 -1.2537 1.4903 1.4903 1.6955 1.6955 1.8285 1.8285 2.0014 2.0014 2.1784 2.1784 2.4511 2.4511 2.9392 2.9392 3.5104 3.5104 3.5934 3.5934 3.7130 3.7130 3.8537 3.8537 3.8605 3.8605 4.2505 4.2505 4.2858 4.2858 4.4517 4.4517 4.5668 4.5668 4.8388 4.8388 4.8969 4.8969 4.9535 4.9535 5.1258 5.1258 5.1374 5.1374 5.4972 5.4972 8.3088 8.3088 8.4293 8.4293 9.3314 9.3314 9.4961 9.4961 9.5282 9.5282 9.6254 9.6254 9.9807 9.9807 10.3403 10.3403 10.5378 10.5379 10.7489 10.7491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.3698 ( 10132 PWs) bands (ev): -28.8193 -28.8193 -28.8179 -28.8179 -28.3437 -28.3437 -28.3395 -28.3395 -11.6492 -11.6492 -11.6359 -11.6359 -11.2204 -11.2204 -11.1990 -11.1990 -10.5449 -10.5449 -10.5385 -10.5385 -10.4988 -10.4988 -10.4679 -10.4679 -10.1372 -10.1372 -10.1114 -10.1114 -10.0686 -10.0686 -10.0339 -10.0339 -7.5806 -7.5806 -7.4884 -7.4884 -5.9296 -5.9296 -5.8800 -5.8800 -5.7739 -5.7739 -5.7610 -5.7610 -5.7443 -5.7443 -5.7053 -5.7053 -1.3967 -1.3967 -1.1696 -1.1696 1.5827 1.5827 1.8250 1.8250 1.8566 1.8566 2.0834 2.0834 2.1172 2.1172 2.5811 2.5811 3.0898 3.0898 3.4108 3.4108 3.5907 3.5907 3.6057 3.6057 3.7957 3.7957 4.0093 4.0093 4.1866 4.1866 4.2626 4.2626 4.3753 4.3753 4.5213 4.5213 4.5996 4.5996 4.7096 4.7096 4.9255 4.9255 5.1357 5.1357 5.2039 5.2039 5.4370 5.4370 8.2303 8.2303 8.4302 8.4302 9.0129 9.0129 9.4182 9.4182 9.7456 9.7456 9.9396 9.9396 10.0794 10.0794 10.1799 10.1799 10.5940 10.5940 10.6709 10.6710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5043 0.1659 ( 10100 PWs) bands (ev): -28.8189 -28.8189 -28.8183 -28.8183 -28.3435 -28.3435 -28.3396 -28.3396 -11.6470 -11.6470 -11.6432 -11.6432 -11.2233 -11.2233 -11.2085 -11.2085 -10.5446 -10.5446 -10.5423 -10.5423 -10.4973 -10.4973 -10.4793 -10.4793 -10.1328 -10.1328 -10.1103 -10.1103 -10.0575 -10.0575 -10.0328 -10.0328 -7.5098 -7.5098 -7.4685 -7.4685 -5.9711 -5.9711 -5.9304 -5.9304 -5.7650 -5.7650 -5.7478 -5.7478 -5.7339 -5.7339 -5.7252 -5.7252 -1.3358 -1.3358 -1.2153 -1.2153 1.5422 1.5422 1.6893 1.6893 1.8793 1.8793 1.9853 1.9853 2.1705 2.1705 2.5471 2.5471 2.9795 2.9795 3.4487 3.4487 3.4781 3.4781 3.8385 3.8385 3.9449 3.9449 4.1568 4.1568 4.2826 4.2826 4.3359 4.3359 4.4965 4.4965 4.5184 4.5184 4.6246 4.6246 4.7061 4.7061 4.9777 4.9777 5.0092 5.0092 5.2715 5.2715 5.3320 5.3320 8.0035 8.0035 8.2883 8.2883 8.3975 8.3975 9.2248 9.2248 9.6542 9.6542 9.7084 9.7084 9.7234 9.7234 9.9014 9.9014 10.4079 10.4079 10.7319 10.7319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5043 0.4528 ( 10125 PWs) bands (ev): -28.8189 -28.8189 -28.8183 -28.8183 -28.3436 -28.3436 -28.3397 -28.3397 -11.6455 -11.6455 -11.6396 -11.6396 -11.2197 -11.2197 -11.2048 -11.2048 -10.5406 -10.5406 -10.5395 -10.5395 -10.4947 -10.4947 -10.4752 -10.4752 -10.1378 -10.1378 -10.1261 -10.1261 -10.0671 -10.0671 -10.0374 -10.0374 -7.5438 -7.5438 -7.4610 -7.4610 -5.9972 -5.9972 -5.9128 -5.9128 -5.7718 -5.7718 -5.7447 -5.7447 -5.7076 -5.7076 -5.6803 -5.6803 -1.3026 -1.3026 -1.1882 -1.1882 1.5936 1.5936 1.6759 1.6759 1.7547 1.7547 1.9636 1.9636 2.0592 2.0592 2.4184 2.4184 3.1337 3.1337 3.4398 3.4398 3.5857 3.5857 3.6020 3.6020 3.7438 3.7438 4.0436 4.0436 4.3020 4.3020 4.4372 4.4372 4.4555 4.4555 4.5715 4.5715 4.6960 4.6960 4.8945 4.8945 4.9151 4.9151 5.0681 5.0681 5.2122 5.2122 5.4297 5.4297 8.1745 8.1745 8.5356 8.5356 8.9893 8.9893 9.4722 9.4722 9.5269 9.5269 9.9083 9.9083 10.0709 10.0709 10.2522 10.2522 10.4076 10.4077 10.4290 10.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10128 PWs) bands (ev): -28.8191 -28.8191 -28.8181 -28.8181 -28.3427 -28.3427 -28.3405 -28.3405 -11.6490 -11.6490 -11.6407 -11.6407 -11.2178 -11.2178 -11.2037 -11.2037 -10.5449 -10.5449 -10.5363 -10.5363 -10.5014 -10.5014 -10.4797 -10.4797 -10.1142 -10.1142 -10.0897 -10.0897 -10.0606 -10.0606 -10.0427 -10.0427 -7.6629 -7.6629 -7.4624 -7.4624 -5.9973 -5.9973 -5.9170 -5.9170 -5.7640 -5.7640 -5.7568 -5.7568 -5.7043 -5.7043 -5.6632 -5.6632 -1.2352 -1.2352 -1.0683 -1.0683 1.6129 1.6129 1.8190 1.8190 1.9871 1.9871 2.0616 2.0616 2.1701 2.1701 2.2954 2.2954 3.1315 3.1315 3.3101 3.3101 3.3764 3.3764 3.8332 3.8332 3.9383 3.9383 3.9652 3.9652 4.0643 4.0643 4.2457 4.2457 4.4346 4.4346 4.5359 4.5359 4.6122 4.6122 4.6488 4.6488 4.7856 4.7856 4.9441 4.9441 5.0379 5.0379 5.0488 5.0488 8.4854 8.4854 8.5935 8.5935 9.6191 9.6191 9.7115 9.7115 9.7501 9.7501 9.8255 9.8255 9.9853 9.9853 10.2991 10.2991 10.3391 10.3391 10.6904 10.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2869 ( 10118 PWs) bands (ev): -28.8191 -28.8191 -28.8181 -28.8181 -28.3428 -28.3428 -28.3405 -28.3405 -11.6475 -11.6475 -11.6385 -11.6385 -11.2144 -11.2144 -11.2010 -11.2010 -10.5440 -10.5440 -10.5358 -10.5358 -10.4982 -10.4982 -10.4779 -10.4779 -10.1215 -10.1215 -10.0999 -10.0999 -10.0715 -10.0715 -10.0470 -10.0470 -7.5869 -7.5869 -7.4759 -7.4759 -5.9742 -5.9742 -5.9350 -5.9350 -5.8040 -5.8040 -5.7773 -5.7773 -5.7156 -5.7156 -5.6890 -5.6890 -1.1587 -1.1587 -1.0612 -1.0612 1.7590 1.7590 1.8696 1.8696 1.9159 1.9159 2.0617 2.0617 2.2698 2.2698 2.3731 2.3731 3.1880 3.1880 3.3679 3.3679 3.3931 3.3931 3.6349 3.6349 3.8582 3.8582 3.9657 3.9657 4.0497 4.0497 4.1801 4.1801 4.3447 4.3447 4.3684 4.3684 4.5117 4.5117 4.5806 4.5806 4.7585 4.7585 4.8635 4.8635 5.0043 5.0043 5.1051 5.1051 8.5302 8.5302 8.5964 8.5964 9.5471 9.5471 9.7477 9.7477 9.9799 9.9799 10.1653 10.1653 10.2876 10.2876 10.4709 10.4709 10.5148 10.5148 10.6691 10.6692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.0829 ( 10145 PWs) bands (ev): -28.8190 -28.8190 -28.8183 -28.8183 -28.3426 -28.3426 -28.3405 -28.3405 -11.6486 -11.6486 -11.6424 -11.6424 -11.2201 -11.2201 -11.2085 -11.2085 -10.5486 -10.5486 -10.5369 -10.5369 -10.4995 -10.4995 -10.4806 -10.4806 -10.1278 -10.1278 -10.1056 -10.1056 -10.0537 -10.0537 -10.0347 -10.0347 -7.5709 -7.5709 -7.4237 -7.4237 -6.0023 -6.0023 -5.9126 -5.9126 -5.8238 -5.8238 -5.7732 -5.7732 -5.7347 -5.7347 -5.7003 -5.7003 -1.1687 -1.1687 -1.0229 -1.0229 1.5884 1.5884 1.8463 1.8463 1.9065 1.9065 2.0855 2.0855 2.1266 2.1266 2.4410 2.4410 3.0648 3.0648 3.3220 3.3220 3.4152 3.4152 3.7827 3.7827 3.8989 3.8989 3.9799 3.9799 4.0658 4.0658 4.3294 4.3294 4.3863 4.3863 4.5101 4.5101 4.5333 4.5333 4.6670 4.6670 4.7177 4.7177 4.9063 4.9063 4.9801 4.9801 5.1152 5.1152 8.4021 8.4021 8.5670 8.5670 9.0913 9.0913 9.4770 9.4770 9.5373 9.5373 10.0211 10.0211 10.1980 10.1980 10.2556 10.2556 10.3665 10.3665 10.6969 10.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521 0.2039 ( 10123 PWs) bands (ev): -28.8190 -28.8190 -28.8182 -28.8182 -28.3427 -28.3427 -28.3406 -28.3406 -11.6465 -11.6465 -11.6396 -11.6396 -11.2159 -11.2159 -11.2047 -11.2047 -10.5479 -10.5479 -10.5356 -10.5356 -10.4943 -10.4943 -10.4764 -10.4764 -10.1371 -10.1371 -10.1146 -10.1146 -10.0641 -10.0641 -10.0416 -10.0416 -7.5576 -7.5576 -7.4473 -7.4473 -6.0047 -6.0047 -5.9202 -5.9202 -5.8021 -5.8021 -5.7840 -5.7840 -5.7266 -5.7266 -5.6736 -5.6736 -1.0855 -1.0855 -1.0691 -1.0691 1.6252 1.6252 1.7765 1.7765 1.8568 1.8568 1.9824 1.9824 2.2508 2.2508 2.3450 2.3450 3.1127 3.1127 3.3955 3.3955 3.4963 3.4963 3.7287 3.7287 3.7723 3.7723 4.0108 4.0108 4.1191 4.1191 4.1822 4.1822 4.3762 4.3762 4.4077 4.4077 4.5666 4.5666 4.6112 4.6112 4.8408 4.8408 4.8583 4.8583 4.9902 4.9902 5.0539 5.0539 8.6886 8.6886 8.8231 8.8231 9.5967 9.5967 9.7450 9.7450 9.7595 9.7595 9.9991 9.9991 10.2237 10.2237 10.3890 10.3891 10.5035 10.5035 10.7681 10.7682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.3698 ( 10111 PWs) bands (ev): -28.8190 -28.8190 -28.8182 -28.8182 -28.3427 -28.3427 -28.3406 -28.3406 -11.6470 -11.6470 -11.6401 -11.6401 -11.2167 -11.2167 -11.2053 -11.2053 -10.5483 -10.5483 -10.5360 -10.5360 -10.4965 -10.4965 -10.4770 -10.4770 -10.1363 -10.1363 -10.1137 -10.1137 -10.0639 -10.0639 -10.0409 -10.0409 -7.4997 -7.4997 -7.4515 -7.4515 -5.9571 -5.9571 -5.9275 -5.9275 -5.8527 -5.8527 -5.8068 -5.8068 -5.7467 -5.7467 -5.7160 -5.7160 -1.1242 -1.1242 -0.9909 -0.9909 1.7541 1.7541 1.8015 1.8015 1.8721 1.8721 2.0572 2.0572 2.2114 2.2114 2.5101 2.5101 3.1106 3.1106 3.3309 3.3309 3.4282 3.4282 3.6517 3.6517 3.7200 3.7200 3.9286 3.9286 4.1627 4.1627 4.1694 4.1694 4.3284 4.3284 4.4139 4.4139 4.5423 4.5423 4.6332 4.6332 4.7801 4.7801 4.8648 4.8648 4.9208 4.9208 5.0792 5.0792 8.5385 8.5385 8.6304 8.6304 9.3029 9.3029 9.5411 9.5411 9.7318 9.7318 9.9760 9.9760 10.2758 10.2758 10.4394 10.4394 10.5706 10.5706 10.7490 10.7491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5043 0.1659 ( 10130 PWs) bands (ev): -28.8188 -28.8188 -28.8185 -28.8185 -28.3426 -28.3426 -28.3406 -28.3406 -11.6472 -11.6472 -11.6451 -11.6451 -11.2217 -11.2217 -11.2141 -11.2141 -10.5496 -10.5496 -10.5407 -10.5407 -10.4962 -10.4962 -10.4822 -10.4822 -10.1388 -10.1388 -10.1182 -10.1182 -10.0488 -10.0488 -10.0298 -10.0298 -7.4370 -7.4370 -7.4188 -7.4188 -6.0095 -6.0095 -5.9228 -5.9228 -5.8942 -5.8942 -5.7916 -5.7916 -5.7466 -5.7466 -5.7338 -5.7338 -1.0831 -1.0831 -0.9986 -0.9986 1.6236 1.6236 1.7351 1.7351 1.9435 1.9435 1.9775 1.9775 2.1779 2.1779 2.6090 2.6090 3.1884 3.1884 3.2646 3.2646 3.3318 3.3318 3.5629 3.5629 3.8177 3.8177 4.0733 4.0733 4.2046 4.2046 4.3375 4.3375 4.3964 4.3964 4.5254 4.5254 4.5715 4.5715 4.6328 4.6328 4.7591 4.7591 4.7783 4.7783 4.9204 4.9204 5.0456 5.0456 8.3179 8.3179 8.4521 8.4521 8.7887 8.7887 9.1951 9.1951 9.6408 9.6408 9.8487 9.8487 10.0413 10.0413 10.4509 10.4509 10.5507 10.5507 10.8257 10.8257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5043 0.4528 ( 10097 PWs) bands (ev): -28.8187 -28.8187 -28.8184 -28.8184 -28.3426 -28.3426 -28.3406 -28.3406 -11.6452 -11.6452 -11.6420 -11.6420 -11.2175 -11.2175 -11.2097 -11.2097 -10.5487 -10.5487 -10.5402 -10.5402 -10.4902 -10.4902 -10.4767 -10.4767 -10.1490 -10.1490 -10.1268 -10.1268 -10.0593 -10.0593 -10.0369 -10.0369 -7.4683 -7.4683 -7.4226 -7.4226 -5.9967 -5.9967 -5.9037 -5.9037 -5.8743 -5.8743 -5.8069 -5.8069 -5.7455 -5.7455 -5.6982 -5.6982 -1.0636 -1.0636 -0.9855 -0.9855 1.6385 1.6385 1.7306 1.7306 1.7987 1.7987 1.9604 1.9604 2.2062 2.2062 2.4059 2.4059 3.1611 3.1611 3.2558 3.2558 3.5404 3.5404 3.6874 3.6874 3.7754 3.7754 4.0119 4.0119 4.1051 4.1051 4.1833 4.1833 4.4363 4.4363 4.5409 4.5409 4.5817 4.5817 4.6743 4.6743 4.7250 4.7250 4.8516 4.8516 4.8706 4.8706 5.0605 5.0605 8.6999 8.6999 8.8145 8.8145 9.2428 9.2428 9.5505 9.5505 9.8476 9.8476 9.9839 9.9839 10.1319 10.1319 10.3594 10.3594 10.4854 10.4855 10.6328 10.6328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8905 ev ! total energy = -473.30807008 Ry Harris-Foulkes estimate = -473.30807008 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.69045507 Ry hartree contribution = 70.31280439 Ry xc contribution = -128.10529175 Ry ewald contribution = -347.82512765 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sr2GeS4.save init_run : 3.19s CPU 3.31s WALL ( 1 calls) electrons : 102.37s CPU 103.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.64s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 87.99s CPU 88.73s WALL ( 11 calls) sum_band : 12.32s CPU 12.44s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 1.94s CPU 1.98s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 322 calls) cegterg : 85.15s CPU 85.85s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.26s WALL ( 154 calls) addusdens : 0.97s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 48.54s CPU 49.09s WALL ( 841 calls) s_psi : 4.79s CPU 4.78s WALL ( 841 calls) g_psi : 0.02s CPU 0.05s WALL ( 673 calls) cdiaghg : 26.40s CPU 26.49s WALL ( 813 calls) cegterg:over : 3.33s CPU 3.27s WALL ( 673 calls) cegterg:upda : 1.96s CPU 2.04s WALL ( 673 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 154 calls) cdiaghg:chol : 1.03s CPU 1.04s WALL ( 813 calls) cdiaghg:inve : 0.76s CPU 0.80s WALL ( 813 calls) cdiaghg:para : 1.67s CPU 1.76s WALL ( 1626 calls) Called by h_psi: h_psi:vloc : 38.16s CPU 38.81s WALL ( 841 calls) h_psi:vnl : 10.28s CPU 10.17s WALL ( 841 calls) add_vuspsi : 5.38s CPU 5.40s WALL ( 841 calls) General routines calbec : 6.57s CPU 6.45s WALL ( 995 calls) fft : 0.28s CPU 0.30s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 43.03s CPU 43.84s WALL ( 233464 calls) interpolate : 0.10s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 31.28s CPU 31.65s WALL ( 233887 calls) PWSCF : 1m51.79s CPU 1m54.32s WALL This run was terminated on: 21:52:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=