Program PWSCF v.5.4.0 starts on 11Apr2017 at 13:36:10 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 28 24 6 1966 1532 222 Max 29 25 7 1981 1553 237 Sum 2077 1757 497 142123 110963 16643 bravais-lattice index = 14 lattice parameter (alat) = 10.9479 a.u. unit-cell volume = 2632.4227 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 217.0000 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)= 10.947939 celldm(2)= 1.000000 celldm(3)= 2.006128 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.006128 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.498473 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 1.00) Ag 11.00 107.86820 Ag( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 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 - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1661576), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1661576), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1661576), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1661576), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1661576), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1661576), 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 = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 142123 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 110963 G-vectors FFT dimensions: ( 48, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 400, 148) NL pseudopotentials 0.96 Mb ( 200, 316) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 1968) G-vector shells 0.01 Mb ( 956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 400, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.98435, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.7 secs total energy = -951.90299271 Ry Harris-Foulkes estimate = -952.36320153 Ry estimated scf accuracy < 0.64803182 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 5.1 total cpu time spent up to now is 49.6 secs total energy = -950.73716074 Ry Harris-Foulkes estimate = -952.83462890 Ry estimated scf accuracy < 9.67943584 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 4.8 total cpu time spent up to now is 67.1 secs total energy = -952.14013372 Ry Harris-Foulkes estimate = -952.34831734 Ry estimated scf accuracy < 0.82679250 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 2.1 total cpu time spent up to now is 77.8 secs total energy = -952.20338842 Ry Harris-Foulkes estimate = -952.22323824 Ry estimated scf accuracy < 0.10140880 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 4.8 total cpu time spent up to now is 90.6 secs total energy = -952.20152554 Ry Harris-Foulkes estimate = -952.21154474 Ry estimated scf accuracy < 0.05377252 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 4.7 total cpu time spent up to now is 104.2 secs total energy = -952.20262881 Ry Harris-Foulkes estimate = -952.20505554 Ry estimated scf accuracy < 0.01061587 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-06, avg # of iterations = 6.1 total cpu time spent up to now is 119.9 secs total energy = -952.20292911 Ry Harris-Foulkes estimate = -952.20336850 Ry estimated scf accuracy < 0.00184704 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 6.1 total cpu time spent up to now is 135.2 secs total energy = -952.20309048 Ry Harris-Foulkes estimate = -952.20312790 Ry estimated scf accuracy < 0.00009669 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-08, avg # of iterations = 2.9 total cpu time spent up to now is 148.1 secs total energy = -952.20311308 Ry Harris-Foulkes estimate = -952.20311424 Ry estimated scf accuracy < 0.00000381 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 164.3 secs total energy = -952.20311378 Ry Harris-Foulkes estimate = -952.20311448 Ry estimated scf accuracy < 0.00000312 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.7 total cpu time spent up to now is 174.6 secs total energy = -952.20311381 Ry Harris-Foulkes estimate = -952.20311397 Ry estimated scf accuracy < 0.00000051 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 2.7 total cpu time spent up to now is 186.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13875 PWs) bands (ev): -9.4713 -9.4713 -9.4429 -9.4429 -9.0876 -9.0876 -9.0367 -9.0367 -9.0085 -9.0085 -8.9962 -8.9962 -8.9222 -8.9222 -8.9200 -8.9200 -8.9073 -8.9073 -8.9045 -8.9045 -8.6877 -8.6877 -8.5631 -8.5631 -8.5421 -8.5421 -8.2733 -8.2733 -8.2558 -8.2558 -8.2361 -8.2361 -8.1954 -8.1954 -8.1083 -8.1083 -8.1046 -8.1046 -8.0582 -8.0582 -8.0454 -8.0454 -8.0246 -8.0246 -8.0212 -8.0212 -7.9985 -7.9985 -7.9984 -7.9984 -7.5705 -7.5705 -6.9162 -6.9162 -6.3210 -6.3210 -6.1677 -6.1677 -6.1557 -6.1557 -5.8048 -5.8048 -5.4890 -5.4890 -5.4885 -5.4885 -0.1952 -0.1952 -0.1545 -0.1545 0.1387 0.1387 1.2448 1.2448 1.3422 1.3422 1.9825 1.9825 2.5613 2.5613 2.6178 2.6178 2.6809 2.6809 2.7005 2.7005 2.9226 2.9226 2.9575 2.9575 3.0922 3.0922 3.1406 3.1406 3.2049 3.2049 3.3045 3.3045 3.3833 3.3833 3.6604 3.6604 3.9220 3.9220 3.9757 3.9757 3.9907 3.9907 4.0283 4.0283 4.1432 4.1432 4.7613 4.7613 4.7959 4.7959 4.8924 4.8924 5.7740 5.7740 6.1252 6.1252 6.2152 6.2152 6.4462 6.4462 7.8346 7.8346 7.8931 7.8931 8.2249 8.2249 8.3146 8.3146 8.3501 8.3501 8.5915 8.5915 8.6726 8.6726 9.5747 9.5747 9.9347 9.9347 10.1691 10.1691 10.3962 10.3962 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1662 ( 13880 PWs) bands (ev): -9.4713 -9.4713 -9.4429 -9.4429 -9.0883 -9.0883 -9.0359 -9.0359 -9.0069 -9.0069 -8.9978 -8.9978 -8.9219 -8.9219 -8.9204 -8.9204 -8.9071 -8.9071 -8.9048 -8.9048 -8.6881 -8.6881 -8.5631 -8.5631 -8.5420 -8.5420 -8.2734 -8.2734 -8.2548 -8.2548 -8.2359 -8.2359 -8.1990 -8.1990 -8.1083 -8.1083 -8.1045 -8.1045 -8.0568 -8.0568 -8.0459 -8.0459 -8.0242 -8.0242 -8.0217 -8.0217 -7.9986 -7.9986 -7.9984 -7.9984 -7.5451 -7.5451 -6.9967 -6.9967 -6.1758 -6.1758 -6.1679 -6.1679 -6.1545 -6.1545 -5.8966 -5.8966 -5.4900 -5.4900 -5.4879 -5.4879 -0.1697 -0.1697 -0.0991 -0.0991 0.0590 0.0590 1.1906 1.1906 1.3499 1.3499 2.1664 2.1664 2.5245 2.5245 2.5671 2.5671 2.6812 2.6812 2.7498 2.7498 2.7750 2.7750 2.8880 2.8880 2.9699 2.9699 3.2244 3.2244 3.3565 3.3565 3.3861 3.3861 3.4360 3.4360 3.7199 3.7199 3.7881 3.7881 3.8223 3.8223 4.0180 4.0180 4.0514 4.0514 4.2114 4.2114 4.6455 4.6455 4.8948 4.8948 4.9858 4.9858 5.3598 5.3598 6.0647 6.0647 6.1427 6.1427 7.0902 7.0902 7.7844 7.7844 8.0664 8.0664 8.2235 8.2235 8.3045 8.3045 8.5882 8.5882 8.6277 8.6277 8.9092 8.9092 9.0893 9.0893 9.7204 9.7204 9.8114 9.8114 9.8777 9.8777 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 13850 PWs) bands (ev): -9.4749 -9.4732 -9.4436 -9.4397 -9.0941 -9.0638 -9.0414 -9.0324 -9.0297 -9.0185 -8.9754 -8.9742 -8.9501 -8.9473 -8.9283 -8.9252 -8.9005 -8.8996 -8.8870 -8.8867 -8.7001 -8.6809 -8.5750 -8.5636 -8.5529 -8.5353 -8.3420 -8.3009 -8.2776 -8.2690 -8.2105 -8.2086 -8.1699 -8.1502 -8.1110 -8.1067 -8.1067 -8.1045 -8.1014 -8.0755 -8.0567 -8.0527 -8.0471 -8.0447 -8.0166 -8.0151 -8.0109 -8.0108 -8.0008 -8.0003 -7.3673 -7.3652 -6.7823 -6.7681 -6.3778 -6.3663 -6.2355 -6.2217 -6.2156 -6.1993 -5.7811 -5.7611 -5.6339 -5.6227 -5.5721 -5.5632 -0.1185 -0.1177 0.1615 0.1757 0.2165 0.2585 1.0508 1.0880 1.2101 1.2221 1.9340 1.9695 2.4077 2.4588 2.4791 2.5162 2.5493 2.6084 2.6574 2.7243 2.8225 2.8502 2.8509 2.9227 2.9639 2.9959 3.1056 3.1071 3.1980 3.2059 3.2942 3.3269 3.4634 3.4989 3.5269 3.5606 3.5785 3.6009 3.8654 3.9510 4.0394 4.1488 4.1550 4.1979 4.2160 4.3030 4.5872 4.6540 4.6994 4.7553 4.9401 4.9405 5.5005 5.5742 5.5768 5.5924 5.9406 5.9712 7.5790 7.5974 8.2005 8.2227 8.4189 8.4465 8.5360 8.5949 8.6212 8.6758 8.8223 8.8421 9.0376 9.0512 9.3398 9.3910 9.4754 9.6016 10.1612 10.2398 10.3367 10.3517 10.5779 10.6078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1662 ( 13859 PWs) bands (ev): -9.4749 -9.4732 -9.4436 -9.4397 -9.0946 -9.0635 -9.0406 -9.0318 -9.0295 -9.0195 -8.9753 -8.9747 -8.9502 -8.9472 -8.9275 -8.9260 -8.9008 -8.8995 -8.8872 -8.8865 -8.7001 -8.6811 -8.5748 -8.5637 -8.5530 -8.5353 -8.3413 -8.2993 -8.2779 -8.2726 -8.2106 -8.2082 -8.1701 -8.1516 -8.1108 -8.1071 -8.1058 -8.1045 -8.1001 -8.0755 -8.0559 -8.0534 -8.0468 -8.0451 -8.0166 -8.0152 -8.0109 -8.0108 -8.0007 -8.0004 -7.3504 -7.3434 -6.8443 -6.8348 -6.3748 -6.3626 -6.2391 -6.2224 -6.1041 -6.0810 -5.8522 -5.8335 -5.6371 -5.6263 -5.5691 -5.5598 -0.1033 -0.1002 0.1661 0.1887 0.2024 0.2338 0.9872 1.0269 1.2590 1.2693 2.0438 2.0742 2.2987 2.3049 2.4511 2.5049 2.6024 2.6360 2.6744 2.7190 2.7619 2.8149 2.8688 2.9150 3.0103 3.0367 3.0466 3.0871 3.2089 3.2359 3.2832 3.3148 3.5254 3.5713 3.6050 3.6333 3.6640 3.7053 3.8507 3.8752 3.9435 4.0509 4.0707 4.1264 4.1633 4.2286 4.4970 4.6151 4.6789 4.8185 4.9264 4.9968 5.4406 5.5164 5.8112 5.8326 5.9247 5.9792 7.6372 7.6595 8.1153 8.1893 8.3136 8.3565 8.5242 8.5959 8.6581 8.6976 8.8237 8.8677 9.0161 9.0453 9.3710 9.4183 9.5938 9.6430 9.9829 10.0722 10.1649 10.2025 10.2506 10.3151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 13888 PWs) bands (ev): -9.4766 -9.4766 -9.4409 -9.4409 -9.0751 -9.0751 -9.0358 -9.0358 -9.0132 -9.0132 -8.9902 -8.9902 -8.9510 -8.9510 -8.9459 -8.9459 -8.8798 -8.8798 -8.8784 -8.8784 -8.6950 -8.6950 -8.5787 -8.5787 -8.5436 -8.5436 -8.3472 -8.3472 -8.2987 -8.2987 -8.1661 -8.1661 -8.1506 -8.1506 -8.1235 -8.1235 -8.1062 -8.1062 -8.0932 -8.0932 -8.0873 -8.0873 -8.0351 -8.0351 -8.0340 -8.0340 -8.0087 -8.0087 -8.0082 -8.0082 -6.9866 -6.9866 -6.7695 -6.7695 -6.4887 -6.4887 -6.4417 -6.4417 -6.0108 -6.0108 -5.8509 -5.8509 -5.7048 -5.7048 -5.6745 -5.6745 -0.0375 -0.0375 0.4674 0.4674 0.6769 0.6769 0.7147 0.7147 1.0057 1.0057 1.9550 1.9550 2.3167 2.3167 2.3758 2.3758 2.5195 2.5195 2.5871 2.5871 2.7534 2.7534 2.9425 2.9425 2.9671 2.9671 3.0013 3.0013 3.0295 3.0295 3.0803 3.0803 3.2415 3.2415 3.4750 3.4750 3.6218 3.6218 3.9658 3.9658 4.0313 4.0313 4.1389 4.1389 4.5709 4.5709 4.7431 4.7431 4.8726 4.8726 4.9471 4.9471 5.2712 5.2712 5.3583 5.3583 5.8842 5.8842 8.2602 8.2602 8.5232 8.5232 8.7900 8.7900 8.8418 8.8418 8.9630 8.9630 9.0304 9.0304 9.6326 9.6326 10.0934 10.0934 10.2585 10.2585 10.2971 10.2971 10.3281 10.3281 11.2272 11.2272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1662 ( 13868 PWs) bands (ev): -9.4766 -9.4766 -9.4409 -9.4409 -9.0748 -9.0747 -9.0362 -9.0355 -9.0142 -9.0127 -8.9907 -8.9899 -8.9508 -8.9493 -8.9473 -8.9459 -8.8799 -8.8798 -8.8783 -8.8782 -8.6950 -8.6950 -8.5786 -8.5785 -8.5437 -8.5436 -8.3485 -8.3453 -8.3015 -8.2978 -8.1652 -8.1648 -8.1514 -8.1506 -8.1235 -8.1232 -8.1068 -8.1068 -8.0922 -8.0915 -8.0886 -8.0880 -8.0351 -8.0351 -8.0340 -8.0339 -8.0087 -8.0087 -8.0082 -8.0081 -6.9775 -6.9750 -6.7616 -6.7594 -6.5059 -6.5041 -6.4820 -6.4782 -5.9511 -5.9454 -5.8333 -5.8308 -5.7379 -5.7342 -5.6897 -5.6873 -0.0341 -0.0327 0.5098 0.5213 0.6257 0.6349 0.6411 0.6715 1.0582 1.0639 1.9608 1.9639 2.2226 2.2454 2.3857 2.4050 2.5022 2.5335 2.6160 2.6497 2.6842 2.7117 2.7359 2.7601 2.8420 2.8770 2.9541 3.0471 3.1264 3.1490 3.2666 3.3219 3.4563 3.4855 3.5935 3.6330 3.6782 3.6803 3.8214 3.8520 3.9115 3.9165 4.0773 4.0801 4.5504 4.5897 4.7209 4.7267 4.8806 4.8815 4.9565 4.9795 5.1554 5.1661 5.3369 5.3447 5.8045 5.8118 8.3265 8.3761 8.5188 8.5244 8.6111 8.6608 8.8842 8.9026 9.1670 9.2036 9.2168 9.2271 9.8717 9.9293 10.0220 10.0656 10.1098 10.1145 10.4409 10.4723 10.5378 10.5603 10.7685 10.7772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 13853 PWs) bands (ev): -9.4812 -9.4756 -9.4411 -9.4362 -9.0987 -9.0586 -9.0465 -9.0263 -9.0239 -9.0059 -8.9769 -8.9746 -8.9569 -8.9524 -8.9306 -8.9271 -8.9260 -8.9018 -8.8905 -8.8707 -8.7107 -8.6807 -8.5776 -8.5601 -8.5584 -8.5357 -8.3538 -8.2948 -8.2798 -8.2565 -8.2350 -8.1896 -8.1844 -8.1532 -8.1176 -8.1106 -8.1059 -8.1013 -8.0950 -8.0883 -8.0652 -8.0514 -8.0373 -8.0340 -8.0338 -8.0255 -8.0251 -8.0147 -8.0074 -7.9994 -7.2060 -7.1957 -6.6784 -6.6737 -6.4459 -6.4225 -6.3178 -6.2962 -6.1386 -6.1168 -5.7859 -5.7731 -5.7692 -5.7462 -5.5909 -5.5906 -0.1128 -0.0947 0.0507 0.0733 0.2998 0.3291 0.6530 0.6866 1.0194 1.0483 2.1584 2.1776 2.2651 2.2713 2.4081 2.4261 2.5145 2.5415 2.6405 2.7139 2.8007 2.8219 2.8639 2.8719 2.9883 3.0107 3.1210 3.1446 3.2172 3.2397 3.3328 3.4021 3.4570 3.4718 3.6605 3.6798 3.7611 3.7785 4.0216 4.0772 4.1031 4.1290 4.2064 4.2482 4.3514 4.3749 4.7621 4.7767 4.8077 4.8685 4.9783 4.9942 5.1238 5.1264 5.5811 5.6027 6.1972 6.1994 7.7426 7.7644 8.0601 8.1282 8.1322 8.1638 8.6219 8.6425 8.6608 8.7466 9.2222 9.2391 9.3702 9.3912 9.5419 9.5999 10.1353 10.1571 10.3285 10.3969 10.4953 10.5776 10.6927 10.7234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1662 ( 13892 PWs) bands (ev): -9.4813 -9.4757 -9.4411 -9.4363 -9.0988 -9.0581 -9.0468 -9.0260 -9.0236 -9.0067 -8.9773 -8.9746 -8.9571 -8.9525 -8.9295 -8.9271 -8.9269 -8.9018 -8.8905 -8.8708 -8.7109 -8.6807 -8.5775 -8.5602 -8.5583 -8.5358 -8.3530 -8.2936 -8.2801 -8.2597 -8.2345 -8.1898 -8.1842 -8.1534 -8.1179 -8.1101 -8.1064 -8.1006 -8.0955 -8.0883 -8.0652 -8.0514 -8.0372 -8.0338 -8.0336 -8.0256 -8.0253 -8.0147 -8.0074 -7.9994 -7.1888 -7.1837 -6.7225 -6.7209 -6.4457 -6.4226 -6.3182 -6.2958 -6.0644 -6.0381 -5.8175 -5.7926 -5.7861 -5.7691 -5.5910 -5.5908 -0.1224 -0.1045 0.0702 0.0901 0.2836 0.3164 0.6532 0.6919 1.0250 1.0441 2.1986 2.2217 2.3374 2.3462 2.4292 2.4451 2.4784 2.4939 2.6294 2.6386 2.7153 2.7285 2.8386 2.8575 2.9896 3.0243 3.1254 3.1590 3.2725 3.2895 3.3045 3.3632 3.5573 3.6059 3.6780 3.6818 3.7380 3.7380 3.8660 3.8889 4.0753 4.0759 4.1730 4.2118 4.2920 4.3279 4.7409 4.7839 4.9007 4.9018 5.0254 5.0634 5.3310 5.3370 5.7255 5.7366 6.1855 6.1886 7.5427 7.5550 7.8527 7.8969 8.2386 8.2883 8.4037 8.4260 8.5077 8.5947 9.2278 9.2356 9.6258 9.6790 9.7903 9.8140 10.0183 10.0304 10.1431 10.1616 10.4123 10.4315 10.5602 10.5791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 13872 PWs) bands (ev): -9.4852 -9.4793 -9.4376 -9.4351 -9.0932 -9.0661 -9.0324 -9.0259 -9.0106 -9.0040 -8.9982 -8.9855 -8.9584 -8.9531 -8.9412 -8.9409 -8.9063 -8.9028 -8.8803 -8.8802 -8.7150 -8.6881 -8.5743 -8.5716 -8.5484 -8.5421 -8.3503 -8.3003 -8.2781 -8.2780 -8.2326 -8.1907 -8.1720 -8.1673 -8.1137 -8.1115 -8.1059 -8.1031 -8.0781 -8.0724 -8.0651 -8.0649 -8.0615 -8.0597 -8.0374 -8.0363 -8.0155 -8.0134 -8.0080 -8.0066 -6.8826 -6.8725 -6.7354 -6.7154 -6.5165 -6.4996 -6.3893 -6.3815 -6.0139 -6.0109 -5.9271 -5.9235 -5.7387 -5.7287 -5.6713 -5.6593 -0.1525 -0.1348 0.1327 0.1439 0.1821 0.1908 0.6100 0.6319 0.7212 0.7290 1.9068 1.9238 2.2623 2.2632 2.3687 2.4409 2.5612 2.5675 2.6347 2.6513 2.7863 2.7960 2.9296 2.9364 3.0758 3.1873 3.2448 3.2642 3.3238 3.3732 3.4658 3.4670 3.4968 3.4990 3.5781 3.6771 3.6848 3.8363 3.9052 3.9141 4.0958 4.1218 4.2615 4.3463 4.4505 4.4809 4.6610 4.7121 4.7786 4.8561 5.0599 5.0970 5.4490 5.4755 5.7570 5.7636 6.0377 6.0756 7.8619 7.8754 7.9484 7.9494 7.9953 8.0191 8.7320 8.7331 8.8117 8.8534 9.6907 9.7550 9.8604 9.9083 10.2090 10.2379 10.2439 10.3114 10.3934 10.4246 10.5983 10.6215 11.0052 11.0386 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1662 ( 13884 PWs) bands (ev): -9.4852 -9.4793 -9.4376 -9.4351 -9.0929 -9.0658 -9.0325 -9.0257 -9.0106 -9.0045 -8.9980 -8.9863 -8.9580 -8.9530 -8.9412 -8.9409 -8.9063 -8.9027 -8.8803 -8.8802 -8.7153 -8.6879 -8.5741 -8.5717 -8.5485 -8.5422 -8.3499 -8.2992 -8.2811 -8.2763 -8.2325 -8.1913 -8.1710 -8.1685 -8.1128 -8.1109 -8.1065 -8.1042 -8.0769 -8.0730 -8.0650 -8.0649 -8.0613 -8.0601 -8.0375 -8.0363 -8.0153 -8.0136 -8.0078 -8.0068 -6.8749 -6.8670 -6.7319 -6.7130 -6.5240 -6.5057 -6.4087 -6.3966 -5.9874 -5.9818 -5.9378 -5.9336 -5.7370 -5.7276 -5.6747 -5.6635 -0.1683 -0.1493 0.1901 0.2017 0.2250 0.2338 0.5100 0.5257 0.6957 0.7103 1.9637 1.9776 2.2276 2.2492 2.2839 2.3235 2.5915 2.6565 2.6713 2.7382 2.8299 2.8898 2.9343 2.9945 3.0119 3.1134 3.1772 3.2307 3.2762 3.2981 3.3977 3.4308 3.4362 3.4905 3.6910 3.7115 3.8311 3.8450 3.9235 4.0002 4.1742 4.2087 4.2579 4.2998 4.5446 4.6104 4.6355 4.6755 4.7402 4.7499 4.9790 4.9917 5.4432 5.4593 5.7361 5.7410 6.0065 6.0436 7.8543 7.9022 7.9838 8.0169 8.1364 8.1433 8.4815 8.5106 8.7263 8.7372 9.8243 9.8622 9.8861 9.9149 10.1560 10.1748 10.3883 10.4339 10.5733 10.6236 10.6405 10.6609 10.9185 10.9400 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 13840 PWs) bands (ev): -9.4870 -9.4870 -9.4328 -9.4328 -9.0694 -9.0694 -9.0585 -9.0585 -8.9840 -8.9840 -8.9813 -8.9813 -8.9559 -8.9559 -8.9438 -8.9438 -8.9091 -8.9091 -8.9084 -8.9084 -8.7067 -8.7067 -8.5625 -8.5625 -8.5518 -8.5518 -8.3049 -8.3049 -8.2434 -8.2434 -8.2282 -8.2282 -8.2170 -8.2170 -8.0995 -8.0995 -8.0995 -8.0995 -8.0830 -8.0830 -8.0783 -8.0783 -8.0355 -8.0355 -8.0324 -8.0324 -8.0223 -8.0223 -8.0186 -8.0186 -6.6909 -6.6909 -6.6717 -6.6717 -6.6095 -6.6095 -6.2926 -6.2926 -6.0357 -6.0357 -6.0328 -6.0328 -5.7697 -5.7697 -5.6357 -5.6357 -0.2268 -0.2268 -0.1315 -0.1315 -0.1287 -0.1287 0.5192 0.5192 0.5227 0.5227 1.6392 1.6392 2.3013 2.3013 2.4506 2.4506 2.7764 2.7764 2.8278 2.8278 2.8322 2.8322 2.9811 2.9811 2.9983 2.9983 3.0286 3.0286 3.1972 3.1972 3.6411 3.6411 3.7128 3.7128 3.8771 3.8771 4.0181 4.0181 4.2174 4.2174 4.3741 4.3741 4.5411 4.5411 4.6697 4.6697 4.7427 4.7427 5.0602 5.0602 5.1666 5.1666 5.6209 5.6209 6.1874 6.1874 6.1906 6.1906 7.1888 7.1888 7.2182 7.2182 7.3975 7.3975 8.6442 8.6442 8.6555 8.6555 9.4557 9.4557 10.0992 10.0992 10.7005 10.7005 10.7047 10.7047 10.7767 10.7767 10.8966 10.8966 11.0225 11.0225 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1662 ( 13896 PWs) bands (ev): -9.4871 -9.4871 -9.4329 -9.4329 -9.0694 -9.0694 -9.0584 -9.0584 -8.9862 -8.9862 -8.9791 -8.9791 -8.9563 -8.9563 -8.9439 -8.9439 -8.9092 -8.9092 -8.9085 -8.9085 -8.7067 -8.7067 -8.5626 -8.5626 -8.5518 -8.5518 -8.3048 -8.3048 -8.2435 -8.2435 -8.2259 -8.2259 -8.2196 -8.2196 -8.1002 -8.1002 -8.0989 -8.0989 -8.0834 -8.0834 -8.0782 -8.0782 -8.0350 -8.0350 -8.0329 -8.0329 -8.0220 -8.0220 -8.0191 -8.0191 -6.6907 -6.6907 -6.6716 -6.6716 -6.6082 -6.6082 -6.2932 -6.2932 -6.0357 -6.0357 -6.0335 -6.0335 -5.7715 -5.7715 -5.6350 -5.6350 -0.2141 -0.2141 -0.0560 -0.0560 -0.0530 -0.0530 0.3932 0.3932 0.4013 0.4013 1.6863 1.6863 2.1719 2.1719 2.4241 2.4241 2.6410 2.6410 2.7333 2.7333 2.8829 2.8829 3.0854 3.0854 3.1165 3.1165 3.2899 3.2899 3.3215 3.3215 3.7250 3.7250 3.8719 3.8719 4.0173 4.0173 4.0614 4.0614 4.1314 4.1314 4.1497 4.1497 4.5422 4.5422 4.5641 4.5641 4.6246 4.6246 4.8768 4.8768 5.0608 5.0608 5.3896 5.3896 6.2146 6.2146 6.2321 6.2321 7.5207 7.5207 7.5483 7.5483 7.6047 7.6047 8.3180 8.3180 8.3283 8.3283 9.6610 9.6610 10.0412 10.0412 10.5257 10.5257 10.7172 10.7172 10.7456 10.7456 10.9445 10.9445 11.0397 11.0397 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 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3478 ev ! total energy = -952.20311390 Ry Harris-Foulkes estimate = -952.20311390 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -339.37834165 Ry hartree contribution = 249.42378601 Ry xc contribution = -305.03466832 Ry ewald contribution = -557.21388938 Ry smearing contrib. (-TS) = -0.00000056 Ry convergence has been achieved in 12 iterations Writing output data file In5AgSe8.save init_run : 9.45s CPU 5.58s WALL ( 1 calls) electrons : 248.57s CPU 178.21s WALL ( 1 calls) Called by init_run: wfcinit : 8.06s CPU 4.77s WALL ( 1 calls) potinit : 0.25s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 200.80s CPU 153.10s WALL ( 13 calls) sum_band : 42.12s CPU 22.03s WALL ( 13 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.30s CPU 0.15s WALL ( 13 calls) newd : 5.20s CPU 2.83s WALL ( 13 calls) mix_rho : 0.20s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.20s WALL ( 324 calls) cegterg : 195.97s CPU 150.59s WALL ( 156 calls) Called by sum_band: sum_band:bec : 4.32s CPU 2.18s WALL ( 156 calls) addusdens : 1.66s CPU 1.04s WALL ( 13 calls) Called by *egterg: h_psi : 129.02s CPU 87.19s WALL ( 754 calls) s_psi : 7.52s CPU 5.58s WALL ( 754 calls) g_psi : 0.13s CPU 0.09s WALL ( 586 calls) cdiaghg : 49.64s CPU 47.87s WALL ( 730 calls) cegterg:over : 5.25s CPU 5.25s WALL ( 586 calls) cegterg:upda : 4.22s CPU 3.58s WALL ( 586 calls) cegterg:last : 1.38s CPU 1.39s WALL ( 156 calls) cdiaghg:chol : 1.59s CPU 1.56s WALL ( 730 calls) cdiaghg:inve : 1.30s CPU 1.25s WALL ( 730 calls) cdiaghg:para : 2.92s CPU 2.93s WALL ( 1460 calls) Called by h_psi: h_psi:vloc : 113.00s CPU 75.99s WALL ( 754 calls) h_psi:vnl : 15.73s CPU 11.05s WALL ( 754 calls) add_vuspsi : 7.98s CPU 5.56s WALL ( 754 calls) General routines calbec : 12.52s CPU 7.95s WALL ( 910 calls) fft : 1.20s CPU 0.61s WALL ( 397 calls) ffts : 0.16s CPU 0.09s WALL ( 104 calls) fftw : 139.41s CPU 89.21s WALL ( 278592 calls) interpolate : 0.36s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 109.67s CPU 72.92s WALL ( 279093 calls) PWSCF : 4m29.24s CPU 3m16.35s WALL This run was terminated on: 13:39:26 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=