Program PWSCF v.5.4.0 starts on 23Mar2017 at 4:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 33 9 6767 1077 160 Max 114 34 10 6774 1111 165 Sum 8149 2419 673 487337 79063 11647 bravais-lattice index = 14 lattice parameter (alat) = 13.5481 a.u. unit-cell volume = 1758.4170 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.548118 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Se 6.00 78.96000 Se( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 487337 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 79063 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 282, 124) NL pseudopotentials 0.56 Mb ( 141, 262) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6770) G-vector shells 0.01 Mb ( 1702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 282, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.99 Mb ( 262, 2, 124) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 103.99507, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -760.39304581 Ry Harris-Foulkes estimate = -761.33058422 Ry estimated scf accuracy < 1.19032932 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 5.2 total cpu time spent up to now is 27.2 secs total energy = -758.35039281 Ry Harris-Foulkes estimate = -763.38058481 Ry estimated scf accuracy < 23.57293216 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 5.5 total cpu time spent up to now is 41.3 secs total energy = -761.05541810 Ry Harris-Foulkes estimate = -761.19392629 Ry estimated scf accuracy < 0.62002332 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 3.0 total cpu time spent up to now is 49.1 secs total energy = -761.10513442 Ry Harris-Foulkes estimate = -761.12116530 Ry estimated scf accuracy < 0.05850629 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 4.9 total cpu time spent up to now is 60.5 secs total energy = -761.11660982 Ry Harris-Foulkes estimate = -761.12122352 Ry estimated scf accuracy < 0.01148622 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 6.5 total cpu time spent up to now is 73.4 secs total energy = -761.10350360 Ry Harris-Foulkes estimate = -761.13631430 Ry estimated scf accuracy < 0.43558064 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 5.5 total cpu time spent up to now is 85.6 secs total energy = -761.11916423 Ry Harris-Foulkes estimate = -761.11951303 Ry estimated scf accuracy < 0.00210300 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 2.1 total cpu time spent up to now is 93.6 secs total energy = -761.11936846 Ry Harris-Foulkes estimate = -761.11951940 Ry estimated scf accuracy < 0.00038317 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 2.7 total cpu time spent up to now is 102.0 secs total energy = -761.11945064 Ry Harris-Foulkes estimate = -761.11945784 Ry estimated scf accuracy < 0.00002425 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 4.0 total cpu time spent up to now is 111.4 secs total energy = -761.11945640 Ry Harris-Foulkes estimate = -761.11945668 Ry estimated scf accuracy < 0.00000254 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.1 total cpu time spent up to now is 119.5 secs total energy = -761.11945672 Ry Harris-Foulkes estimate = -761.11945673 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 4.8 total cpu time spent up to now is 131.4 secs total energy = -761.11945677 Ry Harris-Foulkes estimate = -761.11945678 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 2.1 total cpu time spent up to now is 138.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -55.5093 -55.5093 -55.4893 -55.4893 -55.4893 -55.4893 -55.4893 -55.4893 -29.9284 -29.9284 -29.9155 -29.9155 -29.9155 -29.9155 -29.8633 -29.8633 -29.1505 -29.1505 -29.1321 -29.1321 -29.0900 -29.0900 -29.0900 -29.0900 -29.0333 -29.0333 -29.0333 -29.0333 -29.0160 -29.0160 -29.0160 -29.0160 -6.0793 -6.0793 -4.3869 -4.3869 -4.2454 -4.2454 -4.2392 -4.2392 -4.2392 -4.2392 -3.8118 -3.8118 -3.8094 -3.8094 -3.8093 -3.8093 -0.6201 -0.6201 2.7785 2.7785 2.7785 2.7785 2.7992 2.7992 3.3748 3.3748 3.9854 3.9854 3.9855 3.9855 5.5005 5.5005 5.5221 5.5221 5.5221 5.5221 6.1452 6.1452 6.1816 6.1816 6.1817 6.1817 6.4718 6.4718 6.4718 6.4718 6.5248 6.5248 6.6653 6.6653 6.6653 6.6653 6.6928 6.6928 6.9013 6.9013 6.9131 6.9131 6.9131 6.9131 7.7474 7.7474 8.1133 8.1133 8.1133 8.1133 8.2569 8.2569 8.2569 8.2569 8.8612 8.8612 8.9746 8.9746 8.9746 8.9746 9.0016 9.0016 10.2340 10.2340 10.2569 10.2569 10.2569 10.2569 10.4482 10.4482 10.5582 10.5582 10.5582 10.5582 11.1444 11.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.9798 0.9798 0.8695 0.8695 0.0000 0.0000 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 0.3062 ( 9864 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9280 -29.9280 -29.9155 -29.9155 -29.9153 -29.9153 -29.8637 -29.8637 -29.1500 -29.1500 -29.1318 -29.1318 -29.0902 -29.0902 -29.0895 -29.0894 -29.0341 -29.0341 -29.0334 -29.0334 -29.0165 -29.0165 -29.0161 -29.0161 -5.9098 -5.9098 -4.6151 -4.6151 -4.3338 -4.3338 -4.2399 -4.2399 -4.2355 -4.2354 -3.8782 -3.8782 -3.8282 -3.8282 -3.8269 -3.8268 -0.2293 -0.2293 3.0412 3.0493 3.0645 3.0645 3.2513 3.2513 3.5426 3.5426 4.0792 4.0941 4.0941 4.1003 4.5954 4.5954 5.2917 5.2917 5.2993 5.3043 5.8286 5.8286 6.0461 6.0461 6.0609 6.1488 6.2401 6.2401 6.2931 6.3179 6.3857 6.3860 6.3860 6.4525 6.4525 6.4585 6.7306 6.7306 6.8003 6.8003 6.9101 6.9538 7.1032 7.1032 7.6313 7.6313 7.7627 7.7627 7.8620 7.8631 8.4615 8.4615 8.4624 8.4710 9.0012 9.0012 9.0569 9.0576 9.0719 9.0719 9.1794 9.1794 10.0760 10.0760 10.0949 10.0960 10.2874 10.2874 10.5418 10.5419 10.6087 10.6430 10.6500 10.6500 10.6932 10.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8724 0.8724 0.1028 0.0981 0.0367 0.0367 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 9864 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9276 -29.9276 -29.9154 -29.9154 -29.9150 -29.9150 -29.8641 -29.8641 -29.1494 -29.1494 -29.1315 -29.1315 -29.0904 -29.0904 -29.0889 -29.0889 -29.0350 -29.0350 -29.0335 -29.0335 -29.0169 -29.0169 -29.0162 -29.0162 -5.6046 -5.6046 -5.0669 -5.0669 -4.3072 -4.3072 -4.2360 -4.2360 -4.2312 -4.2312 -3.9511 -3.9511 -3.8459 -3.8459 -3.8449 -3.8449 0.2073 0.2073 3.3757 3.3757 3.5192 3.5192 3.5694 3.5694 3.7933 3.7933 4.0201 4.0201 4.0386 4.0386 4.8828 4.8828 4.9830 4.9830 5.0223 5.0223 5.0533 5.0533 5.5624 5.5624 5.8845 5.8845 5.8862 5.8862 6.1046 6.1046 6.2079 6.2079 6.3132 6.3132 6.3440 6.3440 6.3552 6.3552 7.0582 7.0582 7.2026 7.2026 7.2523 7.2523 7.3040 7.3040 7.4826 7.4826 8.0729 8.0729 8.5577 8.5577 8.5585 8.5585 8.8931 8.8931 9.0839 9.0839 9.0934 9.0934 9.3229 9.3229 10.0352 10.0352 10.0532 10.0532 10.3430 10.3430 10.4170 10.4170 10.4201 10.4201 10.6893 10.6893 10.7490 10.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0155 0.0155 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 9864 PWs) bands (ev): -55.5092 -55.5092 -55.4893 -55.4893 -55.4893 -55.4893 -55.4893 -55.4893 -29.9280 -29.9280 -29.9155 -29.9155 -29.9153 -29.9153 -29.8637 -29.8637 -29.1500 -29.1500 -29.1318 -29.1318 -29.0902 -29.0902 -29.0895 -29.0894 -29.0341 -29.0341 -29.0334 -29.0334 -29.0165 -29.0165 -29.0161 -29.0161 -5.9098 -5.9098 -4.6151 -4.6151 -4.3338 -4.3338 -4.2399 -4.2399 -4.2355 -4.2354 -3.8780 -3.8780 -3.8283 -3.8283 -3.8270 -3.8269 -0.2293 -0.2293 3.0412 3.0494 3.0645 3.0645 3.2513 3.2513 3.5426 3.5426 4.0792 4.0941 4.0941 4.1003 4.5954 4.5954 5.2918 5.2918 5.2993 5.3043 5.8286 5.8286 6.0461 6.0461 6.0609 6.1488 6.2402 6.2402 6.2931 6.3179 6.3857 6.3859 6.3860 6.4525 6.4525 6.4584 6.7306 6.7306 6.8003 6.8004 6.9101 6.9538 7.1032 7.1032 7.6313 7.6313 7.7627 7.7627 7.8620 7.8631 8.4615 8.4615 8.4624 8.4710 9.0012 9.0012 9.0568 9.0576 9.0718 9.0718 9.1794 9.1794 10.0760 10.0760 10.0949 10.0960 10.2874 10.2874 10.5418 10.5418 10.6087 10.6430 10.6500 10.6501 10.6933 10.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.1029 0.0982 0.0367 0.0367 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 9893 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9278 -29.9278 -29.9156 -29.9156 -29.9151 -29.9151 -29.8639 -29.8639 -29.1498 -29.1498 -29.1318 -29.1318 -29.0898 -29.0898 -29.0897 -29.0897 -29.0341 -29.0341 -29.0337 -29.0337 -29.0165 -29.0165 -29.0163 -29.0163 -5.8514 -5.8514 -4.5846 -4.5846 -4.3826 -4.3826 -4.2860 -4.2860 -4.2824 -4.2824 -3.9975 -3.9975 -3.7832 -3.7832 -3.7817 -3.7817 -0.0858 -0.0858 3.0804 3.0804 3.2668 3.2668 3.2889 3.2889 3.6301 3.6301 4.1864 4.1864 4.1961 4.1961 4.4595 4.4595 5.2082 5.2082 5.2318 5.2318 5.8425 5.8425 5.9062 5.9062 5.9807 5.9807 6.0255 6.0255 6.1714 6.1715 6.4025 6.4025 6.4408 6.4408 6.5258 6.5258 6.7102 6.7102 6.7559 6.7559 6.8273 6.8273 6.9035 6.9035 7.5035 7.5035 7.6975 7.6975 7.8307 7.8307 8.4378 8.4378 8.5623 8.5623 8.8740 8.8740 9.1353 9.1353 9.1749 9.1749 9.4560 9.4560 10.0603 10.0603 10.0740 10.0740 10.2960 10.2960 10.4313 10.4313 10.5361 10.5361 10.6044 10.6044 10.7047 10.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 9894 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9277 -29.9272 -29.9157 -29.9155 -29.9151 -29.9145 -29.8643 -29.8643 -29.1496 -29.1488 -29.1321 -29.1308 -29.0902 -29.0899 -29.0891 -29.0891 -29.0349 -29.0348 -29.0340 -29.0340 -29.0170 -29.0169 -29.0164 -29.0163 -5.5273 -5.5272 -4.9891 -4.9883 -4.5543 -4.5527 -4.2855 -4.2853 -4.2221 -4.2213 -4.0023 -3.9988 -3.7939 -3.7937 -3.7930 -3.7923 0.3745 0.3840 3.0518 3.0549 3.7601 3.7775 3.7939 3.8137 3.9211 3.9481 4.2011 4.2320 4.3593 4.3673 4.5532 4.5820 4.8493 4.8883 5.0059 5.0671 5.3392 5.4280 5.5565 5.5579 5.5895 5.6198 5.6950 5.7414 5.9649 5.9735 6.0198 6.0389 6.2577 6.2824 6.2973 6.3173 6.3884 6.4397 6.7069 6.7825 6.8535 6.8896 7.0582 7.0625 7.1081 7.1312 7.3824 7.4253 8.1313 8.1531 8.5685 8.5721 8.6276 8.6327 8.9237 8.9337 9.0918 9.1110 9.1453 9.1461 9.7049 9.7056 9.9778 9.9878 10.0392 10.0457 10.3761 10.3818 10.3914 10.4082 10.5509 10.5551 10.5700 10.5815 10.7479 10.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9990 0.0087 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 9873 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9278 -29.9273 -29.9156 -29.9155 -29.9152 -29.9147 -29.8642 -29.8641 -29.1498 -29.1490 -29.1322 -29.1309 -29.0903 -29.0900 -29.0891 -29.0891 -29.0347 -29.0346 -29.0338 -29.0338 -29.0169 -29.0168 -29.0163 -29.0162 -5.6571 -5.6570 -4.8368 -4.8354 -4.5960 -4.5951 -4.2383 -4.2380 -4.1697 -4.1680 -3.9792 -3.9773 -3.8397 -3.8394 -3.7761 -3.7759 0.2023 0.2109 3.2493 3.2560 3.3678 3.3743 3.7060 3.7317 3.7834 3.7939 4.1746 4.1931 4.2057 4.2079 4.3858 4.4004 5.0701 5.1061 5.1606 5.1719 5.4609 5.4797 5.6992 5.7002 5.7539 5.8010 5.8975 5.9609 6.0036 6.0629 6.2008 6.2105 6.2301 6.3046 6.3860 6.4038 6.4158 6.4707 6.6693 6.6946 6.9293 6.9578 7.0937 7.0966 7.1524 7.1850 7.5184 7.5324 8.1064 8.1234 8.5605 8.5638 8.5695 8.5699 9.0025 9.0313 9.0605 9.0646 9.0743 9.1128 9.5640 9.5667 9.9690 9.9814 10.1082 10.1120 10.3612 10.3706 10.4753 10.4806 10.5494 10.5805 10.5947 10.6027 10.7258 10.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8612 0.4281 0.0809 0.0609 0.0308 0.0019 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 9864 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9276 -29.9276 -29.9155 -29.9155 -29.9150 -29.9150 -29.8641 -29.8641 -29.1494 -29.1494 -29.1315 -29.1315 -29.0904 -29.0904 -29.0889 -29.0889 -29.0350 -29.0350 -29.0335 -29.0335 -29.0169 -29.0169 -29.0162 -29.0162 -5.6046 -5.6046 -5.0669 -5.0669 -4.3073 -4.3073 -4.2360 -4.2360 -4.2311 -4.2311 -3.9509 -3.9509 -3.8460 -3.8460 -3.8450 -3.8450 0.2073 0.2073 3.3757 3.3757 3.5193 3.5193 3.5695 3.5695 3.7932 3.7932 4.0201 4.0201 4.0386 4.0386 4.8828 4.8828 4.9830 4.9830 5.0223 5.0223 5.0533 5.0533 5.5625 5.5625 5.8845 5.8845 5.8862 5.8862 6.1047 6.1047 6.2080 6.2080 6.3132 6.3132 6.3440 6.3440 6.3552 6.3552 7.0582 7.0582 7.2026 7.2026 7.2523 7.2523 7.3040 7.3040 7.4827 7.4827 8.0729 8.0729 8.5577 8.5577 8.5585 8.5585 8.8931 8.8931 9.0839 9.0839 9.0934 9.0934 9.3229 9.3229 10.0352 10.0352 10.0532 10.0532 10.3430 10.3430 10.4170 10.4170 10.4201 10.4201 10.6893 10.6893 10.7490 10.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0155 0.0155 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 9894 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9277 -29.9272 -29.9157 -29.9155 -29.9150 -29.9145 -29.8643 -29.8643 -29.1496 -29.1488 -29.1321 -29.1308 -29.0902 -29.0899 -29.0891 -29.0891 -29.0349 -29.0348 -29.0340 -29.0340 -29.0170 -29.0169 -29.0164 -29.0163 -5.5273 -5.5271 -4.9892 -4.9884 -4.5543 -4.5527 -4.2855 -4.2853 -4.2220 -4.2212 -4.0023 -3.9988 -3.7939 -3.7937 -3.7930 -3.7923 0.3745 0.3840 3.0518 3.0548 3.7601 3.7775 3.7940 3.8137 3.9211 3.9481 4.2011 4.2319 4.3593 4.3673 4.5532 4.5820 4.8493 4.8883 5.0060 5.0672 5.3392 5.4280 5.5565 5.5579 5.5895 5.6199 5.6950 5.7414 5.9649 5.9735 6.0197 6.0389 6.2577 6.2824 6.2973 6.3174 6.3884 6.4397 6.7069 6.7826 6.8535 6.8895 7.0582 7.0625 7.1082 7.1312 7.3824 7.4253 8.1313 8.1531 8.5685 8.5721 8.6276 8.6327 8.9237 8.9337 9.0918 9.1110 9.1453 9.1461 9.7049 9.7056 9.9778 9.9878 10.0392 10.0457 10.3761 10.3818 10.3914 10.4082 10.5509 10.5551 10.5700 10.5815 10.7479 10.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9990 0.0087 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 9922 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9273 -29.9273 -29.9156 -29.9156 -29.9147 -29.9147 -29.8644 -29.8644 -29.1490 -29.1490 -29.1314 -29.1314 -29.0896 -29.0896 -29.0894 -29.0894 -29.0349 -29.0349 -29.0342 -29.0342 -29.0169 -29.0169 -29.0166 -29.0166 -5.2935 -5.2935 -5.2244 -5.2244 -4.3306 -4.3306 -4.3263 -4.3263 -4.3258 -4.3258 -4.2402 -4.2402 -3.7516 -3.7516 -3.7508 -3.7508 0.5798 0.5798 2.8563 2.8563 4.0032 4.0032 4.2133 4.2133 4.2351 4.2351 4.4164 4.4164 4.5368 4.5368 4.5527 4.5527 4.6908 4.6908 5.0556 5.0556 5.2504 5.2504 5.2627 5.2627 5.4013 5.4013 5.4716 5.4716 5.4926 5.4926 5.7383 5.7383 6.2703 6.2703 6.2733 6.2733 6.4988 6.4988 6.8702 6.8702 6.9023 6.9023 6.9910 6.9910 7.1827 7.1827 7.2642 7.2642 7.9904 7.9904 8.6663 8.6663 8.6769 8.6769 8.7359 8.7359 9.1822 9.1822 9.2154 9.2154 9.7128 9.7128 9.9206 9.9206 9.9222 9.9222 10.4032 10.4032 10.4277 10.4277 10.4345 10.4345 10.6121 10.6121 10.9858 10.9858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 9894 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9277 -29.9272 -29.9157 -29.9155 -29.9151 -29.9145 -29.8643 -29.8643 -29.1496 -29.1488 -29.1321 -29.1308 -29.0902 -29.0899 -29.0891 -29.0891 -29.0349 -29.0348 -29.0340 -29.0340 -29.0170 -29.0169 -29.0164 -29.0163 -5.5273 -5.5271 -4.9892 -4.9884 -4.5544 -4.5527 -4.2855 -4.2853 -4.2220 -4.2212 -4.0023 -3.9988 -3.7940 -3.7937 -3.7929 -3.7922 0.3745 0.3840 3.0518 3.0548 3.7601 3.7775 3.7940 3.8137 3.9211 3.9481 4.2011 4.2320 4.3593 4.3672 4.5532 4.5820 4.8493 4.8883 5.0060 5.0671 5.3392 5.4280 5.5565 5.5579 5.5895 5.6199 5.6950 5.7414 5.9648 5.9735 6.0197 6.0389 6.2578 6.2825 6.2973 6.3174 6.3883 6.4397 6.7069 6.7826 6.8535 6.8896 7.0582 7.0625 7.1081 7.1312 7.3824 7.4253 8.1313 8.1531 8.5685 8.5721 8.6276 8.6327 8.9237 8.9337 9.0918 9.1110 9.1453 9.1461 9.7049 9.7056 9.9778 9.9878 10.0392 10.0457 10.3761 10.3818 10.3914 10.4082 10.5509 10.5551 10.5700 10.5815 10.7479 10.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9990 0.0087 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 9873 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9278 -29.9273 -29.9156 -29.9155 -29.9152 -29.9146 -29.8642 -29.8641 -29.1498 -29.1490 -29.1322 -29.1309 -29.0903 -29.0900 -29.0891 -29.0891 -29.0347 -29.0346 -29.0338 -29.0338 -29.0169 -29.0168 -29.0163 -29.0162 -5.6571 -5.6570 -4.8368 -4.8354 -4.5960 -4.5952 -4.2382 -4.2379 -4.1697 -4.1679 -3.9791 -3.9772 -3.8398 -3.8395 -3.7760 -3.7758 0.2023 0.2109 3.2493 3.2560 3.3678 3.3743 3.7059 3.7317 3.7834 3.7939 4.1746 4.1931 4.2057 4.2079 4.3858 4.4004 5.0701 5.1061 5.1606 5.1719 5.4609 5.4797 5.6992 5.7002 5.7539 5.8010 5.8975 5.9609 6.0036 6.0629 6.2008 6.2105 6.2301 6.3046 6.3860 6.4038 6.4158 6.4707 6.6694 6.6947 6.9293 6.9578 7.0937 7.0966 7.1524 7.1850 7.5184 7.5324 8.1064 8.1234 8.5605 8.5638 8.5695 8.5699 9.0026 9.0313 9.0604 9.0646 9.0743 9.1128 9.5640 9.5667 9.9690 9.9814 10.1082 10.1120 10.3612 10.3706 10.4753 10.4806 10.5494 10.5805 10.5947 10.6027 10.7258 10.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8612 0.4280 0.0809 0.0609 0.0308 0.0019 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 9912 PWs) bands (ev): -55.5092 -55.5092 -55.4894 -55.4894 -55.4893 -55.4893 -55.4893 -55.4893 -29.9277 -29.9269 -29.9158 -29.9155 -29.9150 -29.9143 -29.8645 -29.8644 -29.1496 -29.1484 -29.1323 -29.1305 -29.0901 -29.0898 -29.0892 -29.0890 -29.0348 -29.0347 -29.0345 -29.0343 -29.0170 -29.0170 -29.0166 -29.0163 -5.2604 -5.2592 -5.1991 -5.1976 -4.5615 -4.5595 -4.5525 -4.5511 -4.0891 -4.0843 -3.9651 -3.9630 -3.8213 -3.8203 -3.7901 -3.7898 0.5600 0.5753 2.8508 2.8650 3.8139 3.8500 4.0998 4.1593 4.3910 4.3948 4.4733 4.4833 4.4912 4.5066 4.5949 4.6159 4.7213 4.7563 4.8785 4.8874 4.9022 4.9199 5.2735 5.3604 5.4554 5.5857 5.7247 5.8229 5.8975 5.9644 6.0513 6.0903 6.1099 6.1152 6.1170 6.1194 6.3788 6.3870 6.5702 6.6539 6.7578 6.8420 6.8983 6.9038 6.9853 7.0132 7.2529 7.2946 8.3007 8.3208 8.5808 8.5823 8.6728 8.6757 8.9384 8.9625 9.0718 9.0956 9.1424 9.1436 9.9615 9.9617 9.9711 9.9718 10.0234 10.0330 10.2104 10.2285 10.4968 10.5168 10.5340 10.5486 10.6316 10.6463 10.7229 10.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9916 0.0367 0.0066 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 9.0274 ev ! total energy = -761.11945677 Ry Harris-Foulkes estimate = -761.11945678 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -434.69933911 Ry hartree contribution = 255.27790944 Ry xc contribution = -139.68759213 Ry ewald contribution = -442.00980160 Ry smearing contrib. (-TS) = -0.00063336 Ry convergence has been achieved in 13 iterations Writing output data file V4GeSe8.save init_run : 7.83s CPU 4.46s WALL ( 1 calls) electrons : 201.20s CPU 132.74s WALL ( 1 calls) Called by init_run: wfcinit : 5.85s CPU 3.09s WALL ( 1 calls) potinit : 0.26s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 155.94s CPU 107.92s WALL ( 13 calls) sum_band : 37.46s CPU 20.14s WALL ( 13 calls) v_of_rho : 0.82s CPU 0.44s WALL ( 14 calls) v_h : 0.06s CPU 0.04s WALL ( 14 calls) v_xc : 0.76s CPU 0.40s WALL ( 14 calls) newd : 6.37s CPU 3.90s WALL ( 14 calls) mix_rho : 0.44s CPU 0.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.15s WALL ( 351 calls) cegterg : 152.93s CPU 106.32s WALL ( 169 calls) Called by sum_band: sum_band:bec : 3.37s CPU 1.71s WALL ( 169 calls) addusdens : 3.93s CPU 2.56s WALL ( 13 calls) Called by *egterg: h_psi : 105.16s CPU 65.46s WALL ( 849 calls) s_psi : 6.15s CPU 3.90s WALL ( 849 calls) g_psi : 0.08s CPU 0.07s WALL ( 667 calls) cdiaghg : 32.18s CPU 28.87s WALL ( 836 calls) cegterg:over : 4.96s CPU 4.26s WALL ( 667 calls) cegterg:upda : 4.10s CPU 2.92s WALL ( 667 calls) cegterg:last : 0.90s CPU 0.88s WALL ( 171 calls) cdiaghg:chol : 1.32s CPU 1.35s WALL ( 836 calls) cdiaghg:inve : 1.12s CPU 0.95s WALL ( 836 calls) cdiaghg:para : 2.15s CPU 2.06s WALL ( 1672 calls) Called by h_psi: h_psi:vloc : 91.34s CPU 56.58s WALL ( 849 calls) h_psi:vnl : 13.64s CPU 8.76s WALL ( 849 calls) add_vuspsi : 7.41s CPU 4.67s WALL ( 849 calls) General routines calbec : 9.19s CPU 5.62s WALL ( 1018 calls) fft : 2.51s CPU 1.38s WALL ( 418 calls) ffts : 0.12s CPU 0.08s WALL ( 108 calls) fftw : 105.39s CPU 62.98s WALL ( 287888 calls) interpolate : 0.57s CPU 0.33s WALL ( 108 calls) Parallel routines fft_scatter : 69.63s CPU 43.01s WALL ( 288414 calls) PWSCF : 3m34.57s CPU 2m23.77s WALL This run was terminated on: 4:37:53 23Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=