Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 5 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 30 8 2355 828 128 Max 62 31 9 2360 849 133 Sum 2221 1111 313 84873 30131 4715 bravais-lattice index = 14 lattice parameter (alat) = 9.8870 a.u. unit-cell volume = 849.0078 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 9.887046 celldm(2)= 1.000000 celldm(3)= 1.014335 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.014335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.985868 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3381116 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3381116 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3381116 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3381116 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' 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 3C2' -3C2' 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1971735), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3943471), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1971735), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3943471), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1971735), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3943471), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1971735), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3943471), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1971735), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3943471), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1971735), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3943471), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1971735), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3943471), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1971735), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3943471), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1971735), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3943471), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1971735), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3943471), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 84873 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30131 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.43 Mb ( 115, 246) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2357) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.44 Mb ( 246, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99968, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 5.01E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.6 secs total energy = -162.06126292 Ry Harris-Foulkes estimate = -162.17991225 Ry estimated scf accuracy < 0.24771290 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 2.6 total cpu time spent up to now is 22.0 secs total energy = -162.07398140 Ry Harris-Foulkes estimate = -162.15821846 Ry estimated scf accuracy < 0.16026135 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.5 secs total energy = -162.11532596 Ry Harris-Foulkes estimate = -162.12310915 Ry estimated scf accuracy < 0.01852926 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -162.11899966 Ry Harris-Foulkes estimate = -162.11903147 Ry estimated scf accuracy < 0.00015318 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.19E-07, avg # of iterations = 5.9 total cpu time spent up to now is 42.4 secs total energy = -162.11912417 Ry Harris-Foulkes estimate = -162.11914588 Ry estimated scf accuracy < 0.00005887 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -162.11913112 Ry Harris-Foulkes estimate = -162.11913242 Ry estimated scf accuracy < 0.00000305 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.6 secs total energy = -162.11913218 Ry Harris-Foulkes estimate = -162.11913221 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 60.1 secs total energy = -162.11913222 Ry Harris-Foulkes estimate = -162.11913222 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.5 total cpu time spent up to now is 66.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3807 PWs) bands (ev): -10.2160 -10.2160 -7.1080 -7.1080 -7.1055 -7.1055 -6.0330 -6.0330 -6.0324 -6.0324 -4.4206 -4.4206 -2.8015 -2.8015 -2.8008 -2.8008 -0.3997 -0.3997 0.3258 0.3258 0.4140 0.4140 0.4145 0.4145 1.5284 1.5284 2.6560 2.6560 2.6657 2.6657 3.7657 3.7657 4.5900 4.5900 4.8304 4.8304 4.8314 4.8314 7.4385 7.4385 7.4833 7.4833 8.2168 8.2168 8.2244 8.2244 10.0436 10.0436 10.2759 10.2759 10.2767 10.2767 10.9199 10.9199 11.6415 11.6415 11.6507 11.6507 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 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 0.1972 ( 3747 PWs) bands (ev): -10.0608 -10.0605 -7.9779 -7.9761 -6.5107 -6.5089 -6.1493 -6.1489 -5.4225 -5.4207 -4.6883 -4.6880 -3.9136 -3.9132 -1.8311 -1.8289 -0.6660 -0.6594 0.1409 0.1457 0.7874 0.7917 0.8747 0.8865 1.5582 1.5668 2.0714 2.0715 3.5233 3.5319 3.8900 3.9019 4.5280 4.5404 4.9774 4.9870 5.0360 5.0422 7.0145 7.0621 7.2786 7.2979 8.0011 8.0378 8.1567 8.1607 8.5758 8.5789 9.6099 9.6151 10.6513 10.6584 11.1180 11.1181 11.4505 11.4839 11.8210 11.8283 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3943 ( 3728 PWs) bands (ev): -9.6046 -9.6041 -8.8822 -8.8811 -5.9137 -5.9126 -5.8350 -5.8344 -5.2753 -5.2747 -5.0739 -5.0734 -4.7438 -4.7437 -1.1061 -1.1042 -0.7500 -0.7484 0.0953 0.0989 0.4137 0.4322 0.5138 0.5327 2.8150 2.8257 3.0048 3.0123 3.9306 3.9445 4.1497 4.1622 4.1704 4.1724 4.6622 4.6806 5.9530 5.9591 5.9691 5.9843 6.8990 6.9372 7.1171 7.1199 7.1234 7.1315 8.2925 8.3095 9.7616 9.7656 10.6631 10.6711 10.7152 10.7389 11.0233 11.0315 11.5938 11.6023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3737 PWs) bands (ev): -10.0864 -10.0863 -7.4459 -7.4449 -7.2252 -7.2240 -5.9429 -5.9425 -5.8695 -5.8693 -4.4830 -4.4828 -2.8791 -2.8782 -2.5977 -2.5964 -0.8135 -0.8127 0.3139 0.3211 0.5312 0.5394 0.6200 0.6313 1.7354 1.7500 2.6902 2.6985 2.9074 2.9130 3.8219 3.8292 4.2742 4.2926 5.0503 5.0546 5.3531 5.3672 6.9198 6.9261 7.2822 7.2956 8.3148 8.3194 8.4140 8.4196 9.5627 9.5649 9.8520 9.8802 10.1524 10.1623 11.0154 11.0237 11.5872 11.5938 11.6796 11.6898 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 0.0056 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1972 ( 3764 PWs) bands (ev): -9.9328 -9.9325 -8.0100 -8.0083 -6.8207 -6.8190 -6.2830 -6.2829 -5.3073 -5.3064 -4.7420 -4.7417 -3.7270 -3.7241 -1.7357 -1.7330 -0.7890 -0.7844 0.2693 0.2784 0.6731 0.6762 0.8452 0.8509 1.9881 1.9958 2.1576 2.1657 3.3620 3.3707 3.9427 3.9529 4.6870 4.6976 4.9423 4.9480 5.4961 5.5087 6.5036 6.5384 7.2960 7.3216 7.7472 7.7571 8.2848 8.2959 8.5801 8.5972 9.6298 9.6383 10.2361 10.2458 10.7476 10.7634 11.4070 11.4258 11.7597 11.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3943 ( 3750 PWs) bands (ev): -9.4850 -9.4844 -8.8019 -8.8009 -6.4598 -6.4573 -6.0911 -6.0910 -5.4933 -5.4929 -4.8812 -4.8810 -4.2646 -4.2604 -1.0218 -1.0203 -0.7630 -0.7607 0.1758 0.1876 0.5173 0.5289 1.0041 1.0130 2.3960 2.4038 3.1924 3.2009 3.7174 3.7219 4.0461 4.0533 4.2598 4.2743 4.7848 4.7954 5.8810 5.8829 6.1199 6.1293 6.6494 6.6686 7.2375 7.2461 7.3841 7.3984 7.9811 7.9981 9.8015 9.8040 10.3063 10.3149 10.7190 10.7249 11.0368 11.0569 11.3569 11.3687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3754 PWs) bands (ev): -9.7194 -9.7192 -8.1680 -8.1675 -7.3964 -7.3956 -5.7774 -5.7769 -5.5029 -5.5024 -4.6648 -4.6643 -3.0689 -3.0679 -2.4056 -2.4043 -1.2930 -1.2926 0.3733 0.3806 0.7373 0.7479 1.2146 1.2296 2.0330 2.0431 2.8039 2.8137 3.2554 3.2562 3.6112 3.6246 4.4058 4.4218 5.3647 5.3768 5.7355 5.7393 6.3590 6.3686 6.7341 6.7558 8.2887 8.3045 8.8765 8.8907 9.2841 9.2973 9.4906 9.5096 9.8052 9.8135 10.7090 10.7205 11.0955 11.0993 11.5607 11.5640 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 0.5305 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1972 ( 3762 PWs) bands (ev): -9.5678 -9.5674 -8.2944 -8.2936 -7.2333 -7.2318 -6.3562 -6.3560 -5.3692 -5.3685 -4.8138 -4.8133 -3.3539 -3.3483 -1.6650 -1.6640 -0.9814 -0.9773 0.4073 0.4285 0.6472 0.6536 1.1155 1.1300 2.2689 2.2773 2.7723 2.7773 3.2617 3.2753 3.7948 3.8067 4.7241 4.7385 5.2451 5.2568 5.5444 5.5709 6.3080 6.3145 6.9214 6.9446 7.7377 7.7414 8.2532 8.2625 8.4667 8.4908 9.5953 9.6076 9.9961 10.0055 10.3954 10.3992 10.6644 10.6737 11.5440 11.5512 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 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3943 ( 3763 PWs) bands (ev): -9.1497 -9.1490 -8.6408 -8.6400 -7.2575 -7.2556 -6.5022 -6.5021 -5.6345 -5.6339 -5.0505 -5.0504 -3.4729 -3.4677 -1.0020 -0.9996 -0.4556 -0.4499 0.2782 0.2840 1.0148 1.0254 1.2795 1.2873 2.2966 2.2984 3.1044 3.1133 3.5219 3.5266 3.7217 3.7321 4.5483 4.5641 4.8439 4.8478 5.5923 5.6126 6.4222 6.4298 6.7828 6.7900 6.9862 7.0013 7.3449 7.3725 7.8069 7.8264 9.6051 9.6154 10.2203 10.2288 10.3936 10.3971 10.9140 10.9285 11.1788 11.1874 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3772 PWs) bands (ev): -9.3469 -9.3469 -8.6931 -8.6931 -7.4655 -7.4655 -5.6720 -5.6720 -5.2896 -5.2896 -4.7930 -4.7930 -3.2197 -3.2197 -2.4056 -2.4056 -1.4083 -1.4083 0.3721 0.3721 0.8653 0.8653 1.8766 1.8766 2.2664 2.2664 2.6972 2.6972 3.1872 3.1872 3.4079 3.4079 4.5501 4.5501 5.2048 5.2048 6.0903 6.0903 6.1790 6.1790 6.6314 6.6314 8.2438 8.2438 9.0930 9.0930 9.1094 9.1094 9.6463 9.6463 9.7172 9.7172 10.1022 10.1022 11.1546 11.1546 11.5255 11.5255 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 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 0.1972 ( 3762 PWs) bands (ev): -9.2214 -9.2212 -8.5925 -8.5922 -7.5520 -7.5506 -6.2063 -6.2061 -5.4113 -5.4108 -4.7629 -4.7624 -3.3478 -3.3422 -2.0012 -1.9979 -0.7378 -0.7335 0.4113 0.4344 0.8933 0.9090 1.7484 1.7581 2.4243 2.4340 2.6462 2.6568 3.0919 3.0992 3.6150 3.6220 4.4920 4.5064 5.0189 5.0369 5.6718 5.6853 6.5684 6.5786 6.9227 6.9252 7.6813 7.6946 8.2738 8.2843 8.5194 8.5442 9.4773 9.4943 10.0442 10.0567 10.1509 10.1566 11.0724 11.0834 11.4133 11.4230 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 0.7503 0.4620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3943 ( 3758 PWs) bands (ev): -8.9290 -8.9288 -8.3479 -8.3473 -7.9461 -7.9448 -6.5684 -6.5684 -5.6882 -5.6880 -5.1351 -5.1349 -3.1815 -3.1781 -1.2143 -1.2107 -0.1412 -0.1372 0.4723 0.4791 1.3599 1.3698 1.5221 1.5239 2.4744 2.4788 2.6337 2.6435 2.8687 2.8719 4.1422 4.1481 4.5885 4.6027 4.7952 4.8104 5.5359 5.5559 6.3819 6.4000 6.6789 6.6888 6.9560 6.9587 7.2887 7.3016 7.9997 8.0116 9.5209 9.5276 10.0697 10.0733 10.4775 10.4821 11.0845 11.1069 11.2093 11.2342 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 0.1088 0.0691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3764 PWs) bands (ev): -9.8358 -9.8356 -7.9025 -7.9025 -7.4626 -7.4624 -5.7086 -5.7084 -5.6596 -5.6593 -4.6079 -4.6078 -3.0797 -3.0789 -2.3533 -2.3526 -1.2776 -1.2767 0.4395 0.4431 0.7704 0.7871 0.9616 0.9636 1.8894 1.9058 2.7607 2.7727 3.1901 3.1924 3.9038 3.9101 4.0951 4.1129 5.4712 5.4785 5.5736 5.5777 6.3716 6.3782 7.0148 7.0331 8.3928 8.4087 8.6001 8.6093 9.2621 9.2698 9.5546 9.5744 10.0601 10.0723 10.7559 10.7635 11.3186 11.3209 11.6694 11.6774 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 0.0101 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1972 ( 3760 PWs) bands (ev): -9.6891 -9.6888 -8.0662 -8.0650 -7.4076 -7.4065 -6.2314 -6.2309 -5.1685 -5.1682 -4.8363 -4.8360 -3.5940 -3.5906 -1.8108 -1.8087 -0.8051 -0.8030 0.4580 0.4655 0.7907 0.7990 1.1175 1.1204 2.0396 2.0491 2.4924 2.5029 3.2966 3.3056 3.8505 3.8629 4.4389 4.4488 5.3082 5.3226 5.8688 5.8815 6.0048 6.0236 7.1325 7.1573 7.6309 7.6392 8.4526 8.4617 8.6045 8.6229 9.6325 9.6382 10.0012 10.0130 10.5351 10.5482 11.1068 11.1109 11.2798 11.2830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3943 ( 3770 PWs) bands (ev): -9.2688 -9.2682 -8.6363 -8.6354 -7.1901 -7.1883 -6.2667 -6.2665 -5.5340 -5.5333 -5.1525 -5.1521 -3.5731 -3.5694 -1.2273 -1.2255 -0.4452 -0.4406 0.3139 0.3215 0.9934 1.0017 1.3660 1.3697 2.2681 2.2739 3.0385 3.0502 3.2301 3.2376 3.8919 3.9027 4.5026 4.5116 4.8353 4.8424 5.9640 5.9757 6.1858 6.1981 6.5942 6.6080 7.1913 7.2076 7.4563 7.4639 7.7874 7.8069 9.7878 9.7975 10.1664 10.1737 10.4771 10.4789 10.9184 10.9283 11.3800 11.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3775 PWs) bands (ev): -9.3929 -9.3927 -8.5393 -8.5390 -7.6617 -7.6614 -5.4858 -5.4854 -5.3077 -5.3073 -4.8039 -4.8036 -3.3688 -3.3681 -2.2472 -2.2468 -1.6078 -1.6064 0.6098 0.6128 1.0708 1.0787 1.6173 1.6241 2.0598 2.0711 2.8161 2.8269 3.0564 3.0650 3.6516 3.6575 4.2922 4.3033 5.1508 5.1551 5.9283 5.9370 6.4901 6.4996 6.6704 6.6804 8.3310 8.3479 8.8491 8.8638 9.3279 9.3456 9.5986 9.6086 9.7989 9.8136 10.3436 10.3509 10.9867 10.9891 11.4158 11.4212 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 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1972 ( 3768 PWs) bands (ev): -9.2523 -9.2520 -8.5043 -8.5040 -7.6406 -7.6396 -6.1530 -6.1527 -5.3833 -5.3828 -4.9002 -4.8999 -3.1911 -3.1864 -1.9273 -1.9249 -1.0099 -1.0059 0.6107 0.6289 1.1213 1.1320 1.3834 1.3968 2.3144 2.3242 2.6550 2.6664 3.1275 3.1388 3.7083 3.7164 4.5382 4.5505 4.9495 4.9727 5.8282 5.8440 6.5551 6.5678 6.9917 7.0092 7.7220 7.7339 8.0749 8.0862 8.4361 8.4513 9.5886 9.6035 10.0254 10.0415 10.3512 10.3589 10.7721 10.7856 11.3359 11.3405 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3943 ( 3774 PWs) bands (ev): -8.8974 -8.8969 -8.4969 -8.4964 -7.7621 -7.7608 -6.5863 -6.5862 -5.7063 -5.7059 -5.3114 -5.3111 -2.8575 -2.8532 -1.2449 -1.2429 -0.3366 -0.3329 0.5307 0.5390 1.1043 1.1141 1.4656 1.4679 2.5027 2.5118 2.7011 2.7104 3.2206 3.2312 4.0014 4.0095 4.4864 4.5030 4.7771 4.7843 5.8226 5.8453 6.4156 6.4239 6.6081 6.6194 6.8936 6.9016 7.4330 7.4428 7.8549 7.8684 9.5756 9.5802 9.9968 10.0028 10.2116 10.2181 10.7082 10.7153 11.6630 11.6673 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 0.0022 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3762 PWs) bands (ev): -8.9466 -8.9466 -8.9465 -8.9463 -7.8780 -7.8780 -5.1826 -5.1826 -5.1823 -5.1822 -4.9456 -4.9456 -3.6221 -3.6221 -1.9832 -1.9832 -1.9820 -1.9798 1.1106 1.1239 1.1239 1.1310 1.7843 1.7843 2.0394 2.0394 2.7835 2.7835 2.7893 2.8032 3.9596 3.9744 3.9775 3.9775 4.8538 4.8538 6.0525 6.0525 6.6809 6.6948 6.6981 6.6981 8.7691 8.7931 8.7931 8.8021 8.9312 8.9312 9.8605 9.8605 9.8667 9.8726 10.1520 10.1520 11.0991 11.0991 11.1082 11.1091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1972 ( 3780 PWs) bands (ev): -8.8648 -8.8646 -8.7989 -8.7986 -7.8826 -7.8822 -5.9706 -5.9702 -5.4510 -5.4509 -5.0066 -5.0065 -2.9355 -2.9337 -2.1711 -2.1671 -1.0965 -1.0957 0.9516 0.9559 1.4036 1.4049 1.5740 1.5844 2.2397 2.2481 2.3806 2.3845 2.9083 2.9215 3.8624 3.8715 4.5098 4.5150 4.6383 4.6658 6.3113 6.3146 6.4264 6.4358 7.1309 7.1433 7.8724 7.8803 7.9464 7.9470 8.2304 8.2319 9.5827 9.5844 10.0304 10.0452 10.2175 10.2331 11.0665 11.0723 11.3682 11.3686 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 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3943 ( 3774 PWs) bands (ev): -8.6671 -8.6671 -8.4441 -8.4437 -8.0479 -8.0474 -6.6298 -6.6297 -5.7828 -5.7824 -5.4829 -5.4826 -2.0501 -2.0482 -1.8037 -1.8017 -0.2952 -0.2952 0.7992 0.8038 1.0423 1.0559 1.2747 1.2757 2.6159 2.6170 2.8646 2.8717 3.0629 3.0642 4.1059 4.1062 4.3321 4.3512 4.7922 4.7928 6.1867 6.2085 6.2999 6.3121 6.4200 6.4379 6.8782 6.8819 7.6223 7.6236 7.7090 7.7190 9.6474 9.6475 9.7586 9.7660 9.8841 9.8896 10.9904 10.9906 11.5186 11.5219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1972 ( 3764 PWs) bands (ev): -9.9348 -9.9346 -7.9522 -7.9505 -7.0315 -7.0302 -6.1475 -6.1472 -5.1944 -5.1931 -4.6811 -4.6806 -3.9243 -3.9226 -1.8340 -1.8313 -0.6630 -0.6602 0.2629 0.2683 0.8294 0.8412 0.9775 0.9799 1.7551 1.7710 2.1083 2.1112 3.3945 3.4062 3.9977 4.0137 4.3987 4.4034 5.1379 5.1439 5.4080 5.4183 6.5559 6.5947 7.1419 7.1687 7.8743 7.8880 8.3591 8.3701 8.6633 8.6819 9.5850 9.5956 10.3430 10.3516 10.9411 10.9460 11.4797 11.4934 11.7387 11.7563 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 0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3943 ( 3750 PWs) bands (ev): -9.4911 -9.4905 -8.7845 -8.7835 -6.6174 -6.6155 -5.9536 -5.9535 -5.3645 -5.3642 -4.9375 -4.9371 -4.3352 -4.3320 -1.2423 -1.2405 -0.5337 -0.5307 0.1620 0.1640 0.7375 0.7441 0.8391 0.8408 2.6365 2.6402 2.9574 2.9604 3.5991 3.6137 3.9377 3.9468 4.3658 4.3764 4.7974 4.8122 5.9110 5.9156 6.1459 6.1640 6.5287 6.5553 7.2956 7.2979 7.4479 7.4551 8.0108 8.0239 9.9115 9.9176 10.2329 10.2402 10.7057 10.7110 11.1455 11.1642 11.4130 11.4307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1972 ( 3762 PWs) bands (ev): -9.5847 -9.5845 -8.0220 -8.0216 -7.7146 -7.7138 -6.1668 -6.1663 -5.1510 -5.1508 -4.6915 -4.6910 -3.7617 -3.7594 -2.0011 -2.0000 -0.5699 -0.5667 0.4025 0.4184 1.0378 1.0448 1.3762 1.3830 2.0270 2.0439 2.4626 2.4645 3.2267 3.2306 3.8871 3.8979 4.0720 4.0829 5.4345 5.4474 5.8467 5.8597 6.0497 6.0645 6.9619 6.9776 7.6693 7.6702 8.6539 8.6658 8.7230 8.7349 9.5562 9.5699 9.9825 9.9892 10.5534 10.5617 11.0637 11.0764 11.4392 11.4573 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 0.0090 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3943 ( 3763 PWs) bands (ev): -9.1985 -9.1982 -8.4843 -8.4833 -7.5614 -7.5601 -6.2623 -6.2621 -5.5499 -5.5493 -5.1167 -5.1162 -3.5340 -3.5324 -1.3926 -1.3902 -0.1975 -0.1934 0.3926 0.3981 1.3280 1.3424 1.5701 1.5768 2.4848 2.4870 2.5560 2.5632 2.7541 2.7647 4.0851 4.0986 4.4644 4.4706 4.8979 4.9101 5.8724 5.8779 6.2317 6.2497 6.5286 6.5446 7.2174 7.2283 7.4471 7.4524 7.8584 7.8701 9.6489 9.6605 10.2545 10.2654 10.6186 10.6223 11.0956 11.1176 11.3114 11.3352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1972 ( 3768 PWs) bands (ev): -9.2700 -9.2698 -8.4134 -8.4131 -7.7648 -7.7639 -6.1167 -6.1163 -5.3077 -5.3076 -4.8899 -4.8896 -3.2949 -3.2919 -2.0429 -2.0398 -0.8674 -0.8642 0.6010 0.6167 1.1837 1.1896 1.6518 1.6628 2.1186 2.1305 2.6665 2.6758 2.9629 2.9706 3.7992 3.8054 4.2765 4.2870 4.9841 5.0040 6.1049 6.1177 6.3178 6.3244 7.0607 7.0742 7.6620 7.6670 8.2717 8.2761 8.5098 8.5173 9.5382 9.5464 9.9549 9.9719 10.3868 10.3926 10.9323 10.9389 11.4314 11.4385 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 0.0330 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3943 ( 3774 PWs) bands (ev): -8.9433 -8.9430 -8.3289 -8.3282 -7.9449 -7.9442 -6.5048 -6.5046 -5.6900 -5.6896 -5.3359 -5.3355 -2.8557 -2.8539 -1.3951 -1.3918 -0.2297 -0.2277 0.5224 0.5309 1.2938 1.3002 1.5661 1.5714 2.4519 2.4582 2.7151 2.7259 2.8239 2.8294 4.1076 4.1140 4.5182 4.5290 4.7861 4.7952 5.9098 5.9224 6.2359 6.2517 6.6747 6.6926 6.8832 6.9008 7.5339 7.5441 7.8269 7.8408 9.5504 9.5601 9.9742 9.9786 10.2772 10.2801 10.9330 10.9372 11.5053 11.5157 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 0.0137 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4922 ev ! total energy = -162.11913222 Ry Harris-Foulkes estimate = -162.11913222 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 10.12212519 Ry hartree contribution = 21.24780478 Ry xc contribution = -44.33686866 Ry ewald contribution = -149.15205693 Ry smearing contrib. (-TS) = -0.00013660 Ry convergence has been achieved in 9 iterations Writing output data file CS2.save init_run : 4.61s CPU 2.43s WALL ( 1 calls) electrons : 118.96s CPU 62.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 1.91s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 97.79s CPU 51.08s WALL ( 10 calls) sum_band : 17.80s CPU 9.36s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.09s CPU 0.05s WALL ( 10 calls) newd : 3.38s CPU 1.85s WALL ( 10 calls) mix_rho : 0.07s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.13s WALL ( 567 calls) cegterg : 93.74s CPU 49.03s WALL ( 270 calls) Called by sum_band: sum_band:bec : 6.07s CPU 3.10s WALL ( 270 calls) addusdens : 0.76s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 62.52s CPU 32.86s WALL ( 1072 calls) s_psi : 5.99s CPU 3.03s WALL ( 1072 calls) g_psi : 0.06s CPU 0.04s WALL ( 775 calls) cdiaghg : 21.66s CPU 11.21s WALL ( 1018 calls) cegterg:over : 2.80s CPU 1.43s WALL ( 775 calls) cegterg:upda : 1.84s CPU 0.94s WALL ( 775 calls) cegterg:last : 0.64s CPU 0.35s WALL ( 273 calls) cdiaghg:chol : 1.28s CPU 0.62s WALL ( 1018 calls) cdiaghg:inve : 0.61s CPU 0.38s WALL ( 1018 calls) cdiaghg:para : 1.21s CPU 0.65s WALL ( 2036 calls) Called by h_psi: h_psi:vloc : 49.62s CPU 26.32s WALL ( 1072 calls) h_psi:vnl : 12.80s CPU 6.49s WALL ( 1072 calls) add_vuspsi : 7.98s CPU 4.05s WALL ( 1072 calls) General routines calbec : 6.39s CPU 3.25s WALL ( 1342 calls) fft : 0.27s CPU 0.14s WALL ( 304 calls) ffts : 0.07s CPU 0.03s WALL ( 80 calls) fftw : 54.52s CPU 28.91s WALL ( 212216 calls) interpolate : 0.12s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 24.94s CPU 13.01s WALL ( 212600 calls) PWSCF : 2m 6.34s CPU 1m 8.55s WALL This run was terminated on: 15:42:14 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=