Program PWSCF v.5.1.1 starts on 23Jul2015 at 12: 3:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 17 5 2240 791 127 Max 35 18 7 2247 806 133 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 = 0.3000 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: /home/autes/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: /home/autes/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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 0.14 Mb ( 230, 40) NL pseudopotentials 0.29 Mb ( 115, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2247) G-vector shells 0.01 Mb ( 1116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 230, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) 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 39.7 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 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 58.5 secs total energy = -107.72812638 Ry Harris-Foulkes estimate = -107.74466416 Ry estimated scf accuracy < 0.08023274 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.1 total cpu time spent up to now is 65.6 secs total energy = -107.72483807 Ry Harris-Foulkes estimate = -107.73256602 Ry estimated scf accuracy < 0.03236349 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.6 total cpu time spent up to now is 72.6 secs total energy = -107.72519974 Ry Harris-Foulkes estimate = -107.72839708 Ry estimated scf accuracy < 0.01528418 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 1.9 total cpu time spent up to now is 79.6 secs total energy = -107.72584550 Ry Harris-Foulkes estimate = -107.72628721 Ry estimated scf accuracy < 0.00121590 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 6.0 total cpu time spent up to now is 91.9 secs total energy = -107.72599983 Ry Harris-Foulkes estimate = -107.72637066 Ry estimated scf accuracy < 0.00132546 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 2.2 total cpu time spent up to now is 99.4 secs total energy = -107.72620161 Ry Harris-Foulkes estimate = -107.72622406 Ry estimated scf accuracy < 0.00009581 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 107.0 secs total energy = -107.72621271 Ry Harris-Foulkes estimate = -107.72621490 Ry estimated scf accuracy < 0.00000772 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 3.9 total cpu time spent up to now is 120.0 secs total energy = -107.72621370 Ry Harris-Foulkes estimate = -107.72621722 Ry estimated scf accuracy < 0.00001026 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 131.0 secs total energy = -107.72621546 Ry Harris-Foulkes estimate = -107.72621648 Ry estimated scf accuracy < 0.00000381 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.9 total cpu time spent up to now is 138.2 secs total energy = -107.72621597 Ry Harris-Foulkes estimate = -107.72621598 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 4.9 total cpu time spent up to now is 153.1 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 -10.9184 -10.9184 -10.4550 -10.4550 -6.7950 -6.7950 -6.7484 -6.7484 -3.0939 -3.0939 -2.8450 -2.8450 -0.8357 -0.8357 -0.7831 -0.7831 -0.5139 -0.5139 -0.0300 -0.0300 -0.0018 -0.0018 0.0257 0.0257 0.1417 0.1417 0.5225 0.5225 1.4345 1.4345 1.8876 1.8876 2.0568 2.0568 2.3681 2.3681 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 -11.9727 -11.9727 -10.7721 -10.7721 -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): -12.1399 -12.1399 -11.7820 -11.7820 -10.9288 -10.9288 -10.5565 -10.5565 -6.8020 -6.8020 -6.7932 -6.7932 -3.0340 -3.0340 -2.9350 -2.9350 -1.1372 -1.1372 -1.0467 -1.0467 -0.3769 -0.3769 -0.2972 -0.2972 -0.1001 -0.1001 0.0310 0.0310 0.3344 0.3344 0.4484 0.4484 1.6899 1.6899 2.0222 2.0222 2.1273 2.1273 2.5039 2.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -12.0693 -12.0693 -11.8969 -11.8969 -10.8089 -10.8089 -10.6293 -10.6293 -6.8057 -6.8057 -6.7986 -6.7986 -2.9732 -2.9732 -2.9115 -2.9115 -1.2673 -1.2673 -1.2535 -1.2535 -0.2850 -0.2850 -0.1828 -0.1828 -0.0931 -0.0931 0.1143 0.1143 0.3303 0.3303 0.4062 0.4062 1.8286 1.8286 2.0284 2.0284 2.2620 2.2620 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): -11.8871 -11.8871 -11.6392 -11.6392 -10.9759 -10.9759 -10.8130 -10.8130 -6.8652 -6.8652 -6.8301 -6.8301 -3.0579 -3.0579 -2.9197 -2.9197 -1.7077 -1.7077 -1.4626 -1.4626 -0.5309 -0.5309 -0.4225 -0.4225 -0.0154 -0.0154 0.1706 0.1706 0.1990 0.1990 0.8278 0.8278 1.6996 1.6996 2.3348 2.3348 2.3542 2.3543 2.4629 2.4630 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 -11.7132 -11.7132 -10.9233 -10.9233 -10.8443 -10.8443 -6.8542 -6.8542 -6.8331 -6.8331 -3.0579 -3.0579 -2.9453 -2.9453 -1.7096 -1.7096 -1.5115 -1.5115 -0.4700 -0.4700 -0.4113 -0.4113 -0.1097 -0.1097 0.0631 0.0631 0.4866 0.4866 0.7871 0.7871 1.8662 1.8662 2.1421 2.1421 2.3985 2.3985 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 -11.0104 -11.0104 -11.0104 -11.0104 -6.8720 -6.8720 -6.8720 -6.8720 -2.9909 -2.9909 -2.9909 -2.9909 -1.7919 -1.7919 -1.7919 -1.7919 -0.5716 -0.5716 -0.5716 -0.5716 0.0078 0.0078 0.0078 0.0078 0.7899 0.7899 0.7899 0.7899 1.9371 1.9371 1.9371 1.9371 2.3650 2.3650 2.3650 2.3650 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 -11.6217 -11.6217 -11.0157 -11.0157 -11.0157 -11.0157 -6.8594 -6.8594 -6.8590 -6.8590 -3.0843 -3.0843 -3.0797 -3.0797 -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 2.4197 2.4197 2.4259 2.4259 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): -12.1399 -12.1399 -11.7820 -11.7820 -10.9288 -10.9288 -10.5565 -10.5565 -6.8020 -6.8020 -6.7932 -6.7932 -3.0340 -3.0340 -2.9350 -2.9350 -1.1372 -1.1372 -1.0467 -1.0467 -0.3769 -0.3769 -0.2972 -0.2972 -0.1001 -0.1001 0.0310 0.0310 0.3344 0.3344 0.4484 0.4484 1.6899 1.6899 2.0222 2.0222 2.1273 2.1273 2.5039 2.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -12.0693 -12.0693 -11.8969 -11.8969 -10.8089 -10.8089 -10.6293 -10.6293 -6.8057 -6.8057 -6.7986 -6.7986 -2.9732 -2.9732 -2.9115 -2.9115 -1.2673 -1.2673 -1.2535 -1.2535 -0.2850 -0.2850 -0.1828 -0.1828 -0.0931 -0.0931 0.1143 0.1143 0.3303 0.3303 0.4062 0.4062 1.8286 1.8286 2.0284 2.0284 2.2620 2.2620 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 -11.6867 -11.6867 -10.9857 -10.9857 -10.7492 -10.7492 -6.8433 -6.8433 -6.7436 -6.7436 -2.9596 -2.9596 -2.9311 -2.9311 -1.5300 -1.5300 -1.1749 -1.1749 -1.0049 -1.0049 -0.5258 -0.5258 0.0247 0.0247 0.1897 0.1897 0.5862 0.5862 0.9286 0.9286 1.8783 1.8783 2.0604 2.0604 2.4300 2.4300 2.4468 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 -11.7780 -11.7780 -10.9084 -10.9084 -10.7944 -10.7944 -6.8175 -6.8175 -6.7662 -6.7662 -2.9885 -2.9885 -2.9074 -2.9074 -1.5154 -1.5154 -1.2961 -1.2961 -0.9198 -0.9198 -0.6998 -0.6998 0.2127 0.2127 0.4438 0.4438 0.4767 0.4767 0.8344 0.8344 2.0356 2.0356 2.1640 2.1640 2.2927 2.2927 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 -11.0285 -11.0285 -10.9462 -10.9462 -6.9134 -6.9134 -6.8025 -6.8025 -3.0355 -3.0355 -2.9028 -2.9028 -1.7126 -1.7126 -1.6089 -1.6089 -1.2987 -1.2987 -0.8308 -0.8308 -0.0608 -0.0608 0.5018 0.5018 0.7630 0.7630 0.8956 0.8956 2.0437 2.0437 2.1040 2.1040 2.2998 2.2998 2.4205 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): -11.6770 -11.6770 -11.6136 -11.6136 -11.0086 -11.0086 -10.9673 -10.9673 -6.8752 -6.8752 -6.8192 -6.8192 -3.0794 -3.0794 -3.0175 -3.0175 -1.5694 -1.5694 -1.5359 -1.5359 -1.1994 -1.1994 -0.9900 -0.9900 0.1079 0.1079 0.3633 0.3633 0.7130 0.7130 0.8043 0.8043 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): -11.6972 -11.6972 -11.5601 -11.5601 -10.9496 -10.9496 -10.9172 -10.9172 -6.9750 -6.9750 -6.8862 -6.8862 -3.1968 -3.1968 -2.8756 -2.8756 -1.8071 -1.8071 -1.6205 -1.6205 -1.2499 -1.2499 -0.7228 -0.7228 -0.0156 -0.0156 0.2866 0.2866 0.3327 0.3327 0.6183 0.6183 1.9092 1.9092 2.2882 2.2882 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 -11.5960 -11.5960 -10.9414 -10.9414 -10.9246 -10.9246 -6.9467 -6.9467 -6.9013 -6.9013 -3.1560 -3.1560 -2.9813 -2.9813 -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 0.6482 0.6482 2.0355 2.0355 2.1951 2.1951 2.4430 2.4430 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): -11.9464 -11.9464 -11.6543 -11.6543 -10.8775 -10.8775 -10.6426 -10.6426 -7.0010 -7.0010 -6.8801 -6.8801 -3.1065 -3.1065 -3.0269 -3.0269 -1.4551 -1.4551 -1.4440 -1.4440 -0.9525 -0.9525 -0.4235 -0.4235 -0.4047 -0.4047 0.0343 0.0343 0.3254 0.3254 0.3604 0.3604 1.9961 1.9961 2.3613 2.3613 2.3828 2.3828 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 -10.6871 -10.6871 -6.9748 -6.9748 -6.9141 -6.9141 -3.0499 -3.0499 -2.9907 -2.9907 -1.5824 -1.5824 -1.5002 -1.5002 -0.9303 -0.9303 -0.7627 -0.7627 -0.1040 -0.1040 0.0319 0.0319 0.3986 0.3986 0.4535 0.4535 2.1333 2.1333 2.3208 2.3208 2.4229 2.4229 2.5714 2.5714 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 -11.7659 -11.7659 -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 2.5067 2.5067 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 -10.5722 -10.5722 -6.9069 -6.9069 -6.8477 -6.8477 -3.0414 -3.0414 -2.9484 -2.9484 -1.1110 -1.1110 -1.0270 -1.0270 -0.7955 -0.7955 -0.6906 -0.6906 -0.1218 -0.1218 -0.0857 -0.0857 0.3643 0.3643 0.5055 0.5055 1.9285 1.9285 2.0299 2.0299 2.3639 2.3639 2.5802 2.5802 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): -11.8871 -11.8871 -11.6392 -11.6392 -10.9759 -10.9759 -10.8130 -10.8130 -6.8652 -6.8652 -6.8301 -6.8301 -3.0579 -3.0579 -2.9197 -2.9197 -1.7077 -1.7077 -1.4626 -1.4626 -0.5309 -0.5309 -0.4225 -0.4225 -0.0154 -0.0154 0.1706 0.1706 0.1990 0.1990 0.8278 0.8278 1.6996 1.6996 2.3347 2.3348 2.3542 2.3543 2.4629 2.4630 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 -11.7132 -11.7132 -10.9233 -10.9233 -10.8443 -10.8443 -6.8542 -6.8542 -6.8331 -6.8331 -3.0579 -3.0579 -2.9453 -2.9453 -1.7096 -1.7096 -1.5115 -1.5115 -0.4700 -0.4700 -0.4113 -0.4113 -0.1097 -0.1097 0.0631 0.0631 0.4866 0.4866 0.7871 0.7871 1.8662 1.8662 2.1421 2.1421 2.3985 2.3985 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 -11.0285 -11.0285 -10.9462 -10.9462 -6.9134 -6.9134 -6.8025 -6.8025 -3.0355 -3.0355 -2.9028 -2.9028 -1.7126 -1.7126 -1.6089 -1.6089 -1.2987 -1.2987 -0.8308 -0.8308 -0.0608 -0.0608 0.5018 0.5018 0.7630 0.7630 0.8956 0.8956 2.0437 2.0437 2.1040 2.1040 2.2998 2.2998 2.4205 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 = 0.3333 0.2136 0.1578 ( 4786 PWs) bands (ev): -11.6770 -11.6770 -11.6136 -11.6136 -11.0086 -11.0086 -10.9673 -10.9673 -6.8752 -6.8752 -6.8192 -6.8192 -3.0794 -3.0794 -3.0175 -3.0175 -1.5694 -1.5694 -1.5359 -1.5359 -1.1994 -1.1994 -0.9900 -0.9900 0.1079 0.1079 0.3633 0.3633 0.7130 0.7130 0.8043 0.8043 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 -11.5339 -11.5339 -10.9524 -10.9524 -10.9286 -10.9286 -7.0347 -7.0347 -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 2.5880 2.5880 2.6110 2.6110 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 -11.5499 -11.5499 -10.9499 -10.9499 -10.9374 -10.9374 -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 0.3475 0.3475 0.5128 0.5128 0.5391 0.5391 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): -11.7373 -11.7373 -11.5240 -11.5240 -10.8269 -10.8269 -10.7235 -10.7235 -7.1759 -7.1759 -6.9577 -6.9577 -3.2465 -3.2465 -2.9516 -2.9516 -2.1330 -2.1330 -1.6188 -1.6188 -1.1552 -1.1552 -1.0158 -1.0158 -0.3471 -0.3471 -0.1380 -0.1380 -0.0785 -0.0785 0.7040 0.7040 1.9440 1.9440 2.4331 2.4331 2.5329 2.5329 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): -11.6909 -11.6909 -11.5857 -11.5857 -10.7925 -10.7925 -10.7422 -10.7422 -7.1247 -7.1247 -7.0157 -7.0157 -3.1416 -3.1416 -2.9830 -2.9830 -2.0312 -2.0312 -1.7779 -1.7779 -1.2900 -1.2900 -1.1696 -1.1696 -0.1958 -0.1958 -0.1103 -0.1103 0.1270 0.1270 0.5415 0.5415 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): -11.8793 -11.8793 -11.5988 -11.5988 -10.8031 -10.8031 -10.5790 -10.5790 -7.1774 -7.1774 -6.9377 -6.9377 -3.1290 -3.1290 -3.0728 -3.0728 -1.8338 -1.8338 -1.6206 -1.6206 -0.9022 -0.9022 -0.6757 -0.6757 -0.6465 -0.6465 -0.3321 -0.3321 0.1235 0.1235 0.5758 0.5758 2.2037 2.2037 2.3582 2.3582 2.4107 2.4107 2.7311 2.7311 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 -10.7304 -10.7304 -10.6217 -10.6217 -7.1244 -7.1244 -7.0050 -7.0050 -3.0672 -3.0672 -3.0416 -3.0416 -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 2.4855 2.4855 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): -11.9464 -11.9464 -11.6543 -11.6543 -10.8775 -10.8775 -10.6426 -10.6426 -7.0010 -7.0010 -6.8801 -6.8801 -3.1065 -3.1065 -3.0269 -3.0269 -1.4551 -1.4551 -1.4440 -1.4440 -0.9525 -0.9525 -0.4235 -0.4235 -0.4047 -0.4047 0.0343 0.0343 0.3254 0.3254 0.3604 0.3604 1.9961 1.9961 2.3613 2.3613 2.3828 2.3828 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 -10.6871 -10.6871 -6.9748 -6.9748 -6.9141 -6.9141 -3.0499 -3.0499 -2.9907 -2.9907 -1.5824 -1.5824 -1.5002 -1.5002 -0.9303 -0.9303 -0.7627 -0.7627 -0.1040 -0.1040 0.0319 0.0319 0.3986 0.3986 0.4535 0.4535 2.1333 2.1333 2.3208 2.3208 2.4229 2.4229 2.5715 2.5715 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 -11.0104 -11.0104 -11.0104 -11.0104 -6.8720 -6.8720 -6.8720 -6.8720 -2.9909 -2.9909 -2.9909 -2.9909 -1.7919 -1.7919 -1.7919 -1.7919 -0.5716 -0.5716 -0.5716 -0.5716 0.0078 0.0078 0.0078 0.0078 0.7899 0.7899 0.7899 0.7899 1.9371 1.9371 1.9371 1.9371 2.3650 2.3650 2.3650 2.3650 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 -11.6217 -11.6217 -11.0157 -11.0157 -11.0157 -11.0157 -6.8594 -6.8594 -6.8590 -6.8590 -3.0843 -3.0843 -3.0797 -3.0797 -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 2.4197 2.4197 2.4259 2.4259 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): -11.6972 -11.6972 -11.5601 -11.5601 -10.9496 -10.9496 -10.9172 -10.9172 -6.9750 -6.9750 -6.8862 -6.8862 -3.1968 -3.1968 -2.8756 -2.8756 -1.8071 -1.8071 -1.6205 -1.6205 -1.2499 -1.2499 -0.7228 -0.7228 -0.0156 -0.0156 0.2866 0.2866 0.3327 0.3327 0.6183 0.6183 1.9092 1.9092 2.2882 2.2882 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 -11.5960 -11.5960 -10.9414 -10.9414 -10.9246 -10.9246 -6.9467 -6.9467 -6.9013 -6.9013 -3.1560 -3.1560 -2.9813 -2.9813 -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 0.6482 0.6482 2.0355 2.0355 2.1951 2.1951 2.4430 2.4430 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): -11.7373 -11.7373 -11.5240 -11.5240 -10.8269 -10.8269 -10.7235 -10.7235 -7.1759 -7.1759 -6.9577 -6.9577 -3.2465 -3.2465 -2.9516 -2.9516 -2.1330 -2.1330 -1.6188 -1.6188 -1.1552 -1.1552 -1.0158 -1.0158 -0.3471 -0.3471 -0.1380 -0.1380 -0.0785 -0.0785 0.7040 0.7040 1.9440 1.9440 2.4331 2.4331 2.5329 2.5329 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): -11.6909 -11.6909 -11.5857 -11.5857 -10.7925 -10.7925 -10.7422 -10.7422 -7.1247 -7.1247 -7.0157 -7.0157 -3.1416 -3.1416 -2.9830 -2.9830 -2.0312 -2.0312 -1.7779 -1.7779 -1.2900 -1.2900 -1.1696 -1.1696 -0.1958 -0.1958 -0.1103 -0.1103 0.1270 0.1270 0.5415 0.5415 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 -10.6198 -10.6198 -7.2902 -7.2902 -6.9994 -6.9994 -3.2178 -3.2178 -3.0021 -3.0021 -2.3518 -2.3518 -1.6959 -1.6959 -1.0866 -1.0866 -0.7672 -0.7672 -0.5575 -0.5575 -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): -11.6970 -11.6970 -11.5810 -11.5810 -10.7177 -10.7177 -10.6469 -10.6469 -7.2246 -7.2246 -7.0798 -7.0798 -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 2.4527 2.4527 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 < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.54469309 Ry hartree contribution = 17.52710585 Ry xc contribution = -27.66960945 Ry ewald contribution = -83.03901932 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CS2.save init_run : 9.86s CPU 20.04s WALL ( 1 calls) electrons : 110.95s CPU 113.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 3.75s WALL ( 1 calls) potinit : 0.40s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 89.87s CPU 90.57s WALL ( 12 calls) sum_band : 16.16s CPU 16.36s WALL ( 12 calls) v_of_rho : 0.33s CPU 1.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.31s CPU 0.70s WALL ( 12 calls) newd : 4.78s CPU 4.95s WALL ( 12 calls) mix_rho : 0.34s CPU 1.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.38s WALL ( 1000 calls) cegterg : 84.28s CPU 84.80s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.89s WALL ( 480 calls) addusdens : 1.57s CPU 1.57s WALL ( 12 calls) Called by *egterg: h_psi : 53.97s CPU 55.38s WALL ( 1859 calls) s_psi : 6.28s CPU 6.41s WALL ( 1859 calls) g_psi : 0.11s CPU 0.11s WALL ( 1339 calls) cdiaghg : 14.18s CPU 14.03s WALL ( 1779 calls) cegterg:over : 5.15s CPU 4.74s WALL ( 1339 calls) cegterg:upda : 0.90s CPU 1.37s WALL ( 1339 calls) cegterg:last : 0.45s CPU 0.62s WALL ( 487 calls) Called by h_psi: h_psi:vloc : 41.35s CPU 42.08s WALL ( 1859 calls) h_psi:vnl : 12.56s CPU 13.17s WALL ( 1859 calls) add_vuspsi : 4.47s CPU 5.12s WALL ( 1859 calls) General routines calbec : 11.12s CPU 10.86s WALL ( 2339 calls) fft : 0.82s CPU 2.00s WALL ( 366 calls) ffts : 0.08s CPU 0.12s WALL ( 96 calls) fftw : 46.93s CPU 47.44s WALL ( 238388 calls) interpolate : 0.21s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 33.41s CPU 33.24s WALL ( 238850 calls) PWSCF : 2m 7.99s CPU 2m39.31s WALL This run was terminated on: 12: 6: 0 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=