Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 45 23 6 2985 1055 166 Max 46 24 7 2996 1081 179 Sum 1653 841 243 107673 38381 6239 bravais-lattice index = 14 lattice parameter (alat) = 8.0191 a.u. unit-cell volume = 1079.2311 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 8.019052 celldm(2)= 1.000000 celldm(3)= 2.112171 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.134830 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.134830 0.990869 0.000000 ) a(3) = ( 0.000000 0.000000 2.112171 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.136073 -0.000000 ) b(2) = ( 0.000000 1.009215 -0.000000 ) b(3) = ( 0.000000 0.000000 0.473446 ) 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) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.4325848 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4954343 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0560857 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.4325848 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4954343 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0560857 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1578155), wk = 0.0185185 k( 3) = ( 0.0000000 0.1682026 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1682026 0.1578155), wk = 0.0370370 k( 5) = ( 0.0000000 0.3364052 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3364052 0.1578155), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5046077 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5046077 0.1578155), wk = 0.0185185 k( 9) = ( 0.1666667 0.0226788 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0226788 0.1578155), wk = 0.0370370 k( 11) = ( 0.1666667 0.1908814 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1908814 0.1578155), wk = 0.0370370 k( 13) = ( 0.1666667 0.3590840 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3590840 0.1578155), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4819289 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4819289 0.1578155), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3137263 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3137263 0.1578155), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1455237 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1455237 0.1578155), wk = 0.0370370 k( 21) = ( 0.3333333 0.0453577 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0453577 0.1578155), wk = 0.0370370 k( 23) = ( 0.3333333 0.2135602 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.2135602 0.1578155), wk = 0.0370370 k( 25) = ( 0.3333333 0.3817628 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3817628 0.1578155), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4592501 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4592501 0.1578155), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2910475 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2910475 0.1578155), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1228449 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1228449 0.1578155), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0680365 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0680365 0.1578155), wk = 0.0185185 k( 35) = ( -0.5000000 0.1001661 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1001661 0.1578155), wk = 0.0370370 k( 37) = ( -0.5000000 0.2683687 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.2683687 0.1578155), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5726442 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5726442 0.1578155), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 107673 G-vectors FFT dimensions: ( 48, 48, 100) Smooth grid: 38381 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 302, 40) NL pseudopotentials 0.38 Mb ( 151, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2985) G-vector shells 0.01 Mb ( 1515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 302, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.99979, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 29.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.9 total cpu time spent up to now is 9.3 secs total energy = -107.71529038 Ry Harris-Foulkes estimate = -107.74466027 Ry estimated scf accuracy < 0.08022631 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.7 secs total energy = -107.68834287 Ry Harris-Foulkes estimate = -107.74102492 Ry estimated scf accuracy < 0.12329073 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.5 secs total energy = -107.71204547 Ry Harris-Foulkes estimate = -107.74407022 Ry estimated scf accuracy < 0.13905023 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 19.4 secs total energy = -107.72532119 Ry Harris-Foulkes estimate = -107.72560192 Ry estimated scf accuracy < 0.00113678 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 6.3 total cpu time spent up to now is 24.6 secs total energy = -107.72619780 Ry Harris-Foulkes estimate = -107.72624533 Ry estimated scf accuracy < 0.00023087 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 1.3 total cpu time spent up to now is 27.3 secs total energy = -107.72620733 Ry Harris-Foulkes estimate = -107.72621426 Ry estimated scf accuracy < 0.00002803 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-08, avg # of iterations = 3.6 total cpu time spent up to now is 30.9 secs total energy = -107.72621529 Ry Harris-Foulkes estimate = -107.72621684 Ry estimated scf accuracy < 0.00000721 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 1.2 total cpu time spent up to now is 33.4 secs total energy = -107.72621585 Ry Harris-Foulkes estimate = -107.72621590 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 4.2 total cpu time spent up to now is 37.4 secs total energy = -107.72621602 Ry Harris-Foulkes estimate = -107.72621602 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-11, avg # of iterations = 1.9 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4809 PWs) bands (ev): -12.2353 -12.2353 -11.8459 -11.8459 -10.9185 -10.9185 -10.4551 -10.4551 -6.7950 -6.7950 -6.7484 -6.7484 -3.0939 -3.0939 -2.8450 -2.8450 -0.8358 -0.8358 -0.7832 -0.7832 -0.5140 -0.5140 -0.0300 -0.0300 -0.0018 -0.0018 0.0256 0.0256 0.1417 0.1417 0.5225 0.5225 1.4345 1.4345 1.8876 1.8876 2.0568 2.0568 2.3681 2.3682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1578 ( 4802 PWs) bands (ev): -12.1596 -12.1596 -11.9728 -11.9728 -10.7722 -10.7722 -10.5482 -10.5482 -6.7881 -6.7881 -6.7650 -6.7650 -3.0134 -3.0134 -2.8827 -2.8827 -0.8963 -0.8963 -0.8073 -0.8073 -0.4591 -0.4591 -0.1478 -0.1478 -0.0042 -0.0042 0.0050 0.0050 0.2333 0.2333 0.4130 0.4130 1.5674 1.5674 1.7887 1.7887 2.1750 2.1750 2.6026 2.6026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682-0.0000 ( 4762 PWs) bands (ev): -12.1400 -12.1400 -11.7821 -11.7821 -10.9289 -10.9289 -10.5565 -10.5565 -6.8020 -6.8020 -6.7932 -6.7932 -3.0340 -3.0340 -2.9351 -2.9351 -1.1373 -1.1373 -1.0467 -1.0467 -0.3769 -0.3769 -0.2972 -0.2972 -0.1002 -0.1002 0.0309 0.0309 0.3344 0.3344 0.4484 0.4484 1.6899 1.6899 2.0222 2.0222 2.1273 2.1273 2.5038 2.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1682 0.1578 ( 4776 PWs) bands (ev): -12.0694 -12.0694 -11.8969 -11.8969 -10.8090 -10.8090 -10.6293 -10.6293 -6.8057 -6.8057 -6.7986 -6.7986 -2.9732 -2.9732 -2.9116 -2.9116 -1.2674 -1.2674 -1.2535 -1.2535 -0.2850 -0.2850 -0.1828 -0.1828 -0.0931 -0.0931 0.1143 0.1143 0.3303 0.3303 0.4061 0.4061 1.8286 1.8286 2.0284 2.0284 2.2619 2.2619 2.4512 2.4512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3364-0.0000 ( 4782 PWs) bands (ev): -11.8872 -11.8872 -11.6393 -11.6393 -10.9759 -10.9759 -10.8131 -10.8131 -6.8653 -6.8653 -6.8301 -6.8301 -3.0580 -3.0580 -2.9198 -2.9198 -1.7077 -1.7077 -1.4626 -1.4626 -0.5309 -0.5309 -0.4225 -0.4225 -0.0154 -0.0154 0.1705 0.1705 0.1990 0.1990 0.8277 0.8277 1.6996 1.6996 2.3347 2.3347 2.3542 2.3542 2.4628 2.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3364 0.1578 ( 4781 PWs) bands (ev): -11.8347 -11.8347 -11.7133 -11.7133 -10.9234 -10.9234 -10.8443 -10.8443 -6.8542 -6.8542 -6.8332 -6.8332 -3.0579 -3.0579 -2.9454 -2.9454 -1.7096 -1.7096 -1.5116 -1.5116 -0.4700 -0.4700 -0.4113 -0.4113 -0.1097 -0.1097 0.0631 0.0631 0.4865 0.4865 0.7870 0.7870 1.8662 1.8662 2.1420 2.1420 2.3984 2.3984 2.4318 2.4318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046 0.0000 ( 4800 PWs) bands (ev): -11.6250 -11.6250 -11.6250 -11.6250 -11.0105 -11.0105 -11.0105 -11.0105 -6.8720 -6.8720 -6.8720 -6.8720 -2.9909 -2.9909 -2.9909 -2.9909 -1.7920 -1.7920 -1.7920 -1.7920 -0.5716 -0.5716 -0.5716 -0.5716 0.0078 0.0078 0.0078 0.0078 0.7898 0.7898 0.7898 0.7898 1.9371 1.9371 1.9371 1.9371 2.3649 2.3649 2.3649 2.3649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5046 0.1578 ( 4798 PWs) bands (ev): -11.6218 -11.6218 -11.6218 -11.6218 -11.0158 -11.0158 -11.0157 -11.0157 -6.8594 -6.8594 -6.8591 -6.8591 -3.0844 -3.0844 -3.0798 -3.0798 -1.6732 -1.6732 -1.6629 -1.6629 -0.5147 -0.5147 -0.5096 -0.5096 -0.1252 -0.1252 -0.1146 -0.1146 0.7828 0.7828 0.7980 0.7980 1.9119 1.9119 1.9143 1.9143 2.4196 2.4196 2.4258 2.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0227-0.0000 ( 4762 PWs) bands (ev): -12.1400 -12.1400 -11.7821 -11.7821 -10.9289 -10.9289 -10.5565 -10.5565 -6.8020 -6.8020 -6.7932 -6.7932 -3.0340 -3.0340 -2.9351 -2.9351 -1.1373 -1.1373 -1.0467 -1.0467 -0.3769 -0.3769 -0.2972 -0.2972 -0.1002 -0.1002 0.0309 0.0309 0.3344 0.3344 0.4484 0.4484 1.6899 1.6899 2.0222 2.0222 2.1273 2.1273 2.5038 2.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0227 0.1578 ( 4776 PWs) bands (ev): -12.0694 -12.0694 -11.8969 -11.8969 -10.8090 -10.8090 -10.6293 -10.6293 -6.8057 -6.8057 -6.7986 -6.7986 -2.9732 -2.9732 -2.9116 -2.9116 -1.2674 -1.2674 -1.2535 -1.2535 -0.2850 -0.2850 -0.1828 -0.1828 -0.0931 -0.0931 0.1143 0.1143 0.3303 0.3303 0.4061 0.4061 1.8286 1.8286 2.0284 2.0284 2.2619 2.2619 2.4512 2.4512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1909-0.0000 ( 4773 PWs) bands (ev): -11.9809 -11.9809 -11.6868 -11.6868 -10.9857 -10.9857 -10.7493 -10.7493 -6.8434 -6.8434 -6.7436 -6.7436 -2.9596 -2.9596 -2.9311 -2.9311 -1.5301 -1.5301 -1.1749 -1.1749 -1.0049 -1.0049 -0.5258 -0.5258 0.0247 0.0247 0.1897 0.1897 0.5861 0.5861 0.9285 0.9285 1.8783 1.8783 2.0604 2.0604 2.4299 2.4299 2.4467 2.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1909 0.1578 ( 4781 PWs) bands (ev): -11.9209 -11.9209 -11.7781 -11.7781 -10.9085 -10.9085 -10.7944 -10.7944 -6.8175 -6.8175 -6.7662 -6.7662 -2.9886 -2.9886 -2.9075 -2.9075 -1.5154 -1.5154 -1.2961 -1.2961 -0.9199 -0.9199 -0.6998 -0.6998 0.2126 0.2126 0.4437 0.4437 0.4767 0.4767 0.8343 0.8343 2.0356 2.0356 2.1640 2.1640 2.2926 2.2926 2.3575 2.3575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3591-0.0000 ( 4788 PWs) bands (ev): -11.7076 -11.7076 -11.5807 -11.5807 -11.0286 -11.0286 -10.9462 -10.9462 -6.9135 -6.9135 -6.8026 -6.8026 -3.0356 -3.0356 -2.9029 -2.9029 -1.7126 -1.7126 -1.6089 -1.6089 -1.2987 -1.2987 -0.8308 -0.8308 -0.0609 -0.0609 0.5017 0.5017 0.7630 0.7630 0.8956 0.8956 2.0437 2.0437 2.1040 2.1040 2.2997 2.2997 2.4204 2.4205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3591 0.1578 ( 4786 PWs) bands (ev): -11.6771 -11.6771 -11.6136 -11.6136 -11.0087 -11.0087 -10.9674 -10.9674 -6.8752 -6.8752 -6.8192 -6.8192 -3.0795 -3.0795 -3.0176 -3.0176 -1.5694 -1.5694 -1.5360 -1.5360 -1.1994 -1.1994 -0.9900 -0.9900 0.1078 0.1078 0.3633 0.3633 0.7129 0.7129 0.8042 0.8042 2.0710 2.0710 2.1023 2.1023 2.4018 2.4018 2.4416 2.4416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4819 0.0000 ( 4779 PWs) bands (ev): -11.6973 -11.6973 -11.5601 -11.5601 -10.9497 -10.9497 -10.9173 -10.9173 -6.9751 -6.9751 -6.8863 -6.8863 -3.1968 -3.1968 -2.8757 -2.8757 -1.8071 -1.8071 -1.6205 -1.6205 -1.2499 -1.2499 -0.7229 -0.7229 -0.0156 -0.0156 0.2866 0.2866 0.3327 0.3327 0.6183 0.6183 1.9091 1.9091 2.2881 2.2881 2.4310 2.4310 2.5744 2.5744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4819 0.1578 ( 4779 PWs) bands (ev): -11.6646 -11.6646 -11.5961 -11.5961 -10.9415 -10.9415 -10.9246 -10.9246 -6.9467 -6.9467 -6.9013 -6.9013 -3.1560 -3.1560 -2.9814 -2.9814 -1.7730 -1.7730 -1.6062 -1.6062 -1.1872 -1.1872 -0.9120 -0.9120 0.0645 0.0645 0.1998 0.1998 0.5421 0.5421 0.6481 0.6481 2.0355 2.0355 2.1951 2.1951 2.4429 2.4429 2.4594 2.4594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3137 0.0000 ( 4774 PWs) bands (ev): -11.9465 -11.9465 -11.6543 -11.6543 -10.8776 -10.8776 -10.6426 -10.6426 -7.0010 -7.0010 -6.8802 -6.8802 -3.1066 -3.1066 -3.0269 -3.0269 -1.4552 -1.4552 -1.4440 -1.4440 -0.9525 -0.9525 -0.4235 -0.4235 -0.4047 -0.4047 0.0343 0.0343 0.3254 0.3254 0.3603 0.3603 1.9961 1.9961 2.3613 2.3613 2.3827 2.3827 2.5688 2.5688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3137 0.1578 ( 4779 PWs) bands (ev): -11.8865 -11.8865 -11.7442 -11.7442 -10.8008 -10.8008 -10.6872 -10.6872 -6.9748 -6.9748 -6.9141 -6.9141 -3.0500 -3.0500 -2.9908 -2.9908 -1.5824 -1.5824 -1.5003 -1.5003 -0.9303 -0.9303 -0.7627 -0.7627 -0.1040 -0.1040 0.0319 0.0319 0.3985 0.3985 0.4534 0.4534 2.1333 2.1333 2.3208 2.3208 2.4228 2.4228 2.5712 2.5712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1455-0.0000 ( 4780 PWs) bands (ev): -12.1225 -12.1225 -11.7660 -11.7660 -10.8796 -10.8796 -10.4966 -10.4966 -6.9308 -6.9308 -6.8120 -6.8120 -3.1138 -3.1138 -2.9423 -2.9423 -1.1863 -1.1863 -0.8605 -0.8605 -0.7254 -0.7254 -0.5798 -0.5798 -0.2698 -0.2698 -0.0703 -0.0703 0.3181 0.3181 0.5680 0.5680 1.8551 1.8551 2.1298 2.1298 2.1705 2.1705 2.5066 2.5068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1455 0.1578 ( 4772 PWs) bands (ev): -12.0520 -12.0520 -11.8800 -11.8800 -10.7575 -10.7575 -10.5723 -10.5723 -6.9069 -6.9069 -6.8478 -6.8478 -3.0415 -3.0415 -2.9484 -2.9484 -1.1110 -1.1110 -1.0270 -1.0270 -0.7955 -0.7955 -0.6907 -0.6907 -0.1218 -0.1218 -0.0858 -0.0858 0.3642 0.3642 0.5055 0.5055 1.9285 1.9285 2.0299 2.0299 2.3639 2.3639 2.5801 2.5801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0454-0.0000 ( 4782 PWs) bands (ev): -11.8872 -11.8872 -11.6393 -11.6393 -10.9759 -10.9759 -10.8131 -10.8131 -6.8653 -6.8653 -6.8301 -6.8301 -3.0580 -3.0580 -2.9198 -2.9198 -1.7077 -1.7077 -1.4626 -1.4626 -0.5309 -0.5309 -0.4225 -0.4225 -0.0154 -0.0154 0.1705 0.1705 0.1990 0.1990 0.8277 0.8277 1.6996 1.6996 2.3347 2.3347 2.3542 2.3542 2.4628 2.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0454 0.1578 ( 4781 PWs) bands (ev): -11.8347 -11.8347 -11.7133 -11.7133 -10.9234 -10.9234 -10.8443 -10.8443 -6.8542 -6.8542 -6.8332 -6.8332 -3.0579 -3.0579 -2.9454 -2.9454 -1.7096 -1.7096 -1.5116 -1.5116 -0.4700 -0.4700 -0.4113 -0.4113 -0.1097 -0.1097 0.0631 0.0631 0.4865 0.4865 0.7870 0.7870 1.8662 1.8662 2.1420 2.1420 2.3984 2.3984 2.4318 2.4318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2136-0.0000 ( 4788 PWs) bands (ev): -11.7076 -11.7076 -11.5807 -11.5807 -11.0286 -11.0286 -10.9462 -10.9462 -6.9135 -6.9135 -6.8026 -6.8026 -3.0356 -3.0356 -2.9029 -2.9029 -1.7126 -1.7126 -1.6089 -1.6089 -1.2987 -1.2987 -0.8308 -0.8308 -0.0609 -0.0609 0.5017 0.5017 0.7630 0.7630 0.8956 0.8956 2.0437 2.0437 2.1040 2.1040 2.2997 2.2997 2.4204 2.4204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2136 0.1578 ( 4786 PWs) bands (ev): -11.6771 -11.6771 -11.6136 -11.6136 -11.0087 -11.0087 -10.9674 -10.9674 -6.8752 -6.8752 -6.8192 -6.8192 -3.0795 -3.0795 -3.0176 -3.0176 -1.5694 -1.5694 -1.5360 -1.5360 -1.1994 -1.1994 -0.9900 -0.9900 0.1078 0.1078 0.3633 0.3633 0.7129 0.7129 0.8042 0.8042 2.0710 2.0710 2.1023 2.1023 2.4018 2.4018 2.4416 2.4416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3818-0.0000 ( 4793 PWs) bands (ev): -11.6044 -11.6044 -11.5340 -11.5340 -10.9525 -10.9525 -10.9287 -10.9287 -7.0348 -7.0348 -6.8859 -6.8859 -3.2413 -3.2413 -2.8275 -2.8275 -1.9893 -1.9893 -1.4420 -1.4420 -1.3942 -1.3942 -1.3698 -1.3698 -0.2846 -0.2846 0.3324 0.3324 0.4970 0.4970 0.7590 0.7590 1.8803 1.8803 2.2909 2.2909 2.5879 2.5879 2.6109 2.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3818 0.1578 ( 4793 PWs) bands (ev): -11.5854 -11.5854 -11.5500 -11.5500 -10.9500 -10.9500 -10.9375 -10.9375 -6.9913 -6.9913 -6.9163 -6.9163 -3.1742 -3.1742 -2.9619 -2.9619 -1.8796 -1.8796 -1.5934 -1.5934 -1.4803 -1.4803 -1.3158 -1.3158 0.0270 0.0270 0.3474 0.3474 0.5128 0.5128 0.5390 0.5390 2.1185 2.1185 2.2208 2.2208 2.4850 2.4850 2.6923 2.6923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593 0.0000 ( 4788 PWs) bands (ev): -11.7374 -11.7374 -11.5240 -11.5240 -10.8270 -10.8270 -10.7236 -10.7236 -7.1759 -7.1759 -6.9577 -6.9577 -3.2466 -3.2466 -2.9517 -2.9517 -2.1330 -2.1330 -1.6188 -1.6188 -1.1552 -1.1552 -1.0158 -1.0158 -0.3472 -0.3472 -0.1381 -0.1381 -0.0785 -0.0785 0.7039 0.7039 1.9440 1.9440 2.4331 2.4331 2.5328 2.5328 2.7329 2.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4593 0.1578 ( 4796 PWs) bands (ev): -11.6910 -11.6910 -11.5857 -11.5857 -10.7926 -10.7926 -10.7423 -10.7423 -7.1248 -7.1248 -7.0157 -7.0157 -3.1416 -3.1416 -2.9830 -2.9830 -2.0312 -2.0312 -1.7779 -1.7779 -1.2900 -1.2900 -1.1697 -1.1697 -0.1958 -0.1958 -0.1103 -0.1103 0.1270 0.1270 0.5414 0.5414 2.2432 2.2432 2.3916 2.3916 2.5585 2.5585 2.8126 2.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2910-0.0000 ( 4790 PWs) bands (ev): -11.8794 -11.8794 -11.5988 -11.5988 -10.8032 -10.8032 -10.5790 -10.5790 -7.1775 -7.1775 -6.9377 -6.9377 -3.1291 -3.1291 -3.0729 -3.0729 -1.8338 -1.8338 -1.6206 -1.6206 -0.9023 -0.9023 -0.6757 -0.6757 -0.6465 -0.6465 -0.3321 -0.3321 0.1235 0.1235 0.5757 0.5757 2.2037 2.2037 2.3582 2.3582 2.4106 2.4106 2.7311 2.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2910 0.1578 ( 4782 PWs) bands (ev): -11.8213 -11.8213 -11.6844 -11.6844 -10.7305 -10.7305 -10.6218 -10.6218 -7.1244 -7.1244 -7.0050 -7.0050 -3.0673 -3.0673 -3.0417 -3.0417 -1.7631 -1.7631 -1.6439 -1.6439 -1.0282 -1.0282 -0.9546 -0.9546 -0.5902 -0.5902 -0.3746 -0.3746 0.3162 0.3162 0.5554 0.5554 2.2527 2.2527 2.4854 2.4854 2.6690 2.6690 2.6819 2.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1228-0.0000 ( 4774 PWs) bands (ev): -11.9465 -11.9465 -11.6543 -11.6543 -10.8776 -10.8776 -10.6426 -10.6426 -7.0010 -7.0010 -6.8802 -6.8802 -3.1066 -3.1066 -3.0269 -3.0269 -1.4552 -1.4552 -1.4440 -1.4440 -0.9525 -0.9525 -0.4235 -0.4235 -0.4047 -0.4047 0.0343 0.0343 0.3254 0.3254 0.3603 0.3603 1.9961 1.9961 2.3613 2.3613 2.3827 2.3827 2.5688 2.5688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1228 0.1578 ( 4779 PWs) bands (ev): -11.8865 -11.8865 -11.7442 -11.7442 -10.8008 -10.8008 -10.6872 -10.6872 -6.9748 -6.9748 -6.9141 -6.9141 -3.0500 -3.0500 -2.9908 -2.9908 -1.5824 -1.5824 -1.5003 -1.5003 -0.9303 -0.9303 -0.7627 -0.7627 -0.1040 -0.1040 0.0319 0.0319 0.3985 0.3985 0.4534 0.4534 2.1333 2.1333 2.3208 2.3208 2.4228 2.4228 2.5712 2.5712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0680 0.0000 ( 4800 PWs) bands (ev): -11.6250 -11.6250 -11.6250 -11.6250 -11.0105 -11.0105 -11.0105 -11.0105 -6.8720 -6.8720 -6.8720 -6.8720 -2.9909 -2.9909 -2.9909 -2.9909 -1.7920 -1.7920 -1.7920 -1.7920 -0.5716 -0.5716 -0.5716 -0.5716 0.0078 0.0078 0.0078 0.0078 0.7898 0.7898 0.7898 0.7898 1.9371 1.9371 1.9371 1.9371 2.3649 2.3649 2.3649 2.3649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0680 0.1578 ( 4798 PWs) bands (ev): -11.6218 -11.6218 -11.6218 -11.6218 -11.0158 -11.0158 -11.0157 -11.0157 -6.8594 -6.8594 -6.8591 -6.8591 -3.0844 -3.0844 -3.0798 -3.0798 -1.6732 -1.6732 -1.6629 -1.6629 -0.5147 -0.5147 -0.5096 -0.5096 -0.1252 -0.1252 -0.1146 -0.1146 0.7828 0.7828 0.7980 0.7980 1.9119 1.9119 1.9143 1.9143 2.4196 2.4196 2.4258 2.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1002 0.0000 ( 4779 PWs) bands (ev): -11.6973 -11.6973 -11.5601 -11.5601 -10.9497 -10.9497 -10.9173 -10.9173 -6.9751 -6.9751 -6.8863 -6.8863 -3.1968 -3.1968 -2.8757 -2.8757 -1.8071 -1.8071 -1.6205 -1.6205 -1.2499 -1.2499 -0.7229 -0.7229 -0.0156 -0.0156 0.2866 0.2866 0.3327 0.3327 0.6183 0.6183 1.9091 1.9091 2.2881 2.2881 2.4310 2.4310 2.5744 2.5744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1002 0.1578 ( 4779 PWs) bands (ev): -11.6646 -11.6646 -11.5961 -11.5961 -10.9415 -10.9415 -10.9246 -10.9246 -6.9467 -6.9467 -6.9013 -6.9013 -3.1560 -3.1560 -2.9814 -2.9814 -1.7730 -1.7730 -1.6062 -1.6062 -1.1872 -1.1872 -0.9120 -0.9120 0.0645 0.0645 0.1998 0.1998 0.5421 0.5421 0.6481 0.6481 2.0355 2.0355 2.1951 2.1951 2.4429 2.4429 2.4594 2.4594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2684 0.0000 ( 4788 PWs) bands (ev): -11.7374 -11.7374 -11.5240 -11.5240 -10.8270 -10.8270 -10.7236 -10.7236 -7.1759 -7.1759 -6.9577 -6.9577 -3.2466 -3.2466 -2.9517 -2.9517 -2.1330 -2.1330 -1.6188 -1.6188 -1.1552 -1.1552 -1.0158 -1.0158 -0.3472 -0.3472 -0.1381 -0.1381 -0.0785 -0.0785 0.7039 0.7039 1.9440 1.9440 2.4331 2.4331 2.5328 2.5328 2.7329 2.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2684 0.1578 ( 4796 PWs) bands (ev): -11.6910 -11.6910 -11.5857 -11.5857 -10.7926 -10.7926 -10.7423 -10.7423 -7.1248 -7.1248 -7.0157 -7.0157 -3.1416 -3.1416 -2.9830 -2.9830 -2.0312 -2.0312 -1.7779 -1.7779 -1.2900 -1.2900 -1.1697 -1.1697 -0.1958 -0.1958 -0.1103 -0.1103 0.1270 0.1270 0.5414 0.5414 2.2432 2.2432 2.3916 2.3916 2.5585 2.5585 2.8126 2.8126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5726 0.0000 ( 4806 PWs) bands (ev): -11.7474 -11.7474 -11.5113 -11.5113 -10.7657 -10.7657 -10.6199 -10.6199 -7.2902 -7.2902 -6.9994 -6.9994 -3.2178 -3.2178 -3.0022 -3.0022 -2.3518 -2.3518 -1.6959 -1.6959 -1.0866 -1.0866 -0.7673 -0.7673 -0.5576 -0.5576 -0.4467 -0.4467 -0.3459 -0.3459 0.8345 0.8345 2.0056 2.0056 2.2867 2.2867 2.4563 2.4563 2.7868 2.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5726 0.1578 ( 4804 PWs) bands (ev): -11.6971 -11.6971 -11.5811 -11.5811 -10.7178 -10.7178 -10.6470 -10.6470 -7.2247 -7.2247 -7.0799 -7.0799 -3.1185 -3.1185 -3.0095 -3.0095 -2.2354 -2.2354 -1.9303 -1.9303 -0.9540 -0.9540 -0.8133 -0.8133 -0.7983 -0.7983 -0.4972 -0.4972 -0.0840 -0.0840 0.5262 0.5262 2.3159 2.3159 2.4526 2.4526 2.6347 2.6347 2.9337 2.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1880 ev ! total energy = -107.72621602 Ry Harris-Foulkes estimate = -107.72621602 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.54471363 Ry hartree contribution = 17.52714401 Ry xc contribution = -27.66962708 Ry ewald contribution = -83.03901932 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CS2.save init_run : 1.20s CPU 1.41s WALL ( 1 calls) electrons : 36.07s CPU 37.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 1.02s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 29.28s CPU 30.39s WALL ( 11 calls) sum_band : 5.92s CPU 6.00s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.82s CPU 0.84s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 920 calls) cegterg : 26.79s CPU 27.20s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.88s WALL ( 440 calls) addusdens : 0.52s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 16.75s CPU 17.19s WALL ( 1788 calls) s_psi : 1.42s CPU 1.40s WALL ( 1788 calls) g_psi : 0.06s CPU 0.05s WALL ( 1308 calls) cdiaghg : 6.60s CPU 6.69s WALL ( 1708 calls) cegterg:over : 0.83s CPU 0.81s WALL ( 1308 calls) cegterg:upda : 0.75s CPU 0.78s WALL ( 1308 calls) cegterg:last : 0.31s CPU 0.28s WALL ( 445 calls) cdiaghg:chol : 0.39s CPU 0.41s WALL ( 1708 calls) cdiaghg:inve : 0.20s CPU 0.18s WALL ( 1708 calls) cdiaghg:para : 0.41s CPU 0.41s WALL ( 3416 calls) Called by h_psi: h_psi:vloc : 13.41s CPU 13.85s WALL ( 1788 calls) h_psi:vnl : 3.29s CPU 3.29s WALL ( 1788 calls) add_vuspsi : 1.56s CPU 1.65s WALL ( 1788 calls) General routines calbec : 2.24s CPU 2.15s WALL ( 2228 calls) fft : 0.12s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 14.68s CPU 15.23s WALL ( 220396 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 6.20s CPU 6.44s WALL ( 220819 calls) PWSCF : 39.97s CPU 42.71s WALL This run was terminated on: 17:38:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=