Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 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 77 43 12 4038 1691 262 Max 78 44 13 4042 1720 268 Sum 2791 1573 443 145423 61459 9491 bravais-lattice index = 14 lattice parameter (alat) = 10.2794 a.u. unit-cell volume = 1456.2910 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 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)= 10.279353 celldm(2)= 1.015148 celldm(3)= 1.410508 celldm(4)= 0.351025 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.015148 0.000000 ) a(3) = ( 0.000000 0.495123 1.320752 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.985078 -0.369286 ) b(3) = ( 0.000000 0.000000 0.757144 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 H 1.00 1.00790 H( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2475616 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6603761 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2475616 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6603761 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2523814), wk = 0.0416667 k( 3) = ( 0.0000000 0.2462695 -0.0923214), wk = 0.0416667 k( 4) = ( 0.0000000 0.2462695 0.1600600), wk = 0.0416667 k( 5) = ( 0.0000000 0.2462695 -0.3447029), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4925389 0.1846428), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4925389 0.4370243), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2523814), wk = 0.0833333 k( 10) = ( 0.2500000 0.2462695 -0.0923214), wk = 0.0833333 k( 11) = ( 0.2500000 0.2462695 0.1600600), wk = 0.0833333 k( 12) = ( 0.2500000 0.2462695 -0.3447029), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4925389 0.1846428), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4925389 0.4370243), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2523814), wk = 0.0416667 k( 17) = ( -0.5000000 0.2462695 -0.0923214), wk = 0.0416667 k( 18) = ( -0.5000000 0.2462695 0.1600600), wk = 0.0416667 k( 19) = ( -0.5000000 0.2462695 -0.3447029), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4925389 0.1846428), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4925389 0.4370243), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 145423 G-vectors FFT dimensions: ( 60, 64, 90) Smooth grid: 61459 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 456, 72) NL pseudopotentials 0.67 Mb ( 228, 192) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4042) G-vector shells 0.03 Mb ( 3998) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 456, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 59.99939, renormalised to 60.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -161.88168716 Ry Harris-Foulkes estimate = -164.13266707 Ry estimated scf accuracy < 3.64232583 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 3.8 total cpu time spent up to now is 16.6 secs total energy = -162.52664399 Ry Harris-Foulkes estimate = -162.81019838 Ry estimated scf accuracy < 0.45187070 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.4 secs total energy = -162.64234196 Ry Harris-Foulkes estimate = -162.66135050 Ry estimated scf accuracy < 0.03492327 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 2.5 total cpu time spent up to now is 28.2 secs total energy = -162.64966232 Ry Harris-Foulkes estimate = -162.64997556 Ry estimated scf accuracy < 0.00084174 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 4.5 total cpu time spent up to now is 35.1 secs total energy = -162.64982538 Ry Harris-Foulkes estimate = -162.64992320 Ry estimated scf accuracy < 0.00020373 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 2.8 total cpu time spent up to now is 40.8 secs total energy = -162.64987516 Ry Harris-Foulkes estimate = -162.64987659 Ry estimated scf accuracy < 0.00000933 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.6 total cpu time spent up to now is 46.5 secs total energy = -162.64987717 Ry Harris-Foulkes estimate = -162.64987726 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.6 secs total energy = -162.64987726 Ry Harris-Foulkes estimate = -162.64987726 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7683 PWs) bands (ev): -15.5252 -15.5252 -15.3019 -15.3019 -12.8025 -12.8025 -12.7901 -12.7901 -12.7467 -12.7467 -12.5561 -12.5561 -9.5750 -9.5750 -9.5709 -9.5709 -9.2889 -9.2889 -9.1184 -9.1184 -7.9372 -7.9372 -7.5913 -7.5913 -6.4144 -6.4144 -6.2173 -6.2173 -4.9184 -4.9184 -4.9047 -4.9047 -4.7355 -4.7355 -4.6211 -4.6211 -4.5209 -4.5209 -4.3055 -4.3055 -3.0296 -3.0296 -2.7858 -2.7858 -2.6008 -2.6008 -2.5264 -2.5264 -2.2925 -2.2925 -2.1354 -2.1354 -0.8518 -0.8518 -0.4836 -0.4836 -0.3422 -0.3422 -0.1368 -0.1368 4.4569 4.4569 4.6632 4.6632 5.0023 5.0023 5.3944 5.3944 6.1704 6.1704 8.1442 8.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 ( 7670 PWs) bands (ev): -15.4729 -15.4729 -15.3616 -15.3616 -12.7990 -12.7990 -12.7925 -12.7925 -12.6958 -12.6958 -12.6004 -12.6004 -9.5707 -9.5707 -9.5696 -9.5696 -9.2454 -9.2454 -9.1600 -9.1600 -7.8778 -7.8778 -7.7053 -7.7053 -6.3596 -6.3596 -6.2624 -6.2624 -4.8880 -4.8880 -4.8600 -4.8600 -4.6424 -4.6424 -4.5803 -4.5803 -4.5212 -4.5212 -4.4023 -4.4023 -3.0522 -3.0522 -2.8623 -2.8623 -2.6329 -2.6329 -2.4728 -2.4728 -2.2527 -2.2527 -2.1817 -2.1817 -0.7581 -0.7581 -0.5059 -0.5059 -0.3942 -0.3942 -0.2163 -0.2163 4.5669 4.5669 4.7161 4.7161 4.9839 4.9839 5.2140 5.2140 6.5478 6.5478 7.5026 7.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.0923 ( 7651 PWs) bands (ev): -15.4770 -15.4770 -15.3062 -15.3062 -12.9078 -12.9078 -12.8193 -12.8193 -12.6990 -12.6990 -12.5973 -12.5973 -9.5321 -9.5321 -9.5278 -9.5278 -9.2739 -9.2739 -9.1992 -9.1992 -7.7247 -7.7247 -7.7134 -7.7134 -6.3016 -6.3016 -6.2269 -6.2269 -4.8773 -4.8773 -4.8605 -4.8605 -4.6753 -4.6753 -4.6292 -4.6292 -4.5630 -4.5630 -4.5561 -4.5561 -3.1350 -3.1350 -2.6652 -2.6652 -2.6275 -2.6275 -2.6010 -2.6010 -2.2648 -2.2648 -2.1933 -2.1933 -0.8175 -0.8175 -0.3288 -0.3288 -0.2609 -0.2609 -0.1254 -0.1254 4.5027 4.5027 4.7937 4.7937 5.0371 5.0371 5.1677 5.1677 6.5685 6.5685 8.2017 8.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463 0.1601 ( 7665 PWs) bands (ev): -15.4598 -15.4598 -15.3260 -15.3260 -12.8822 -12.8822 -12.8437 -12.8437 -12.7016 -12.7016 -12.5897 -12.5897 -9.5413 -9.5413 -9.5246 -9.5246 -9.2944 -9.2944 -9.1841 -9.1841 -7.8817 -7.8817 -7.5444 -7.5444 -6.3534 -6.3534 -6.1536 -6.1536 -4.9131 -4.9131 -4.9044 -4.9044 -4.6994 -4.6994 -4.6047 -4.6047 -4.5887 -4.5887 -4.3686 -4.3686 -3.1899 -3.1899 -2.9457 -2.9457 -2.6391 -2.6391 -2.4486 -2.4486 -2.2242 -2.2242 -2.1806 -2.1806 -0.6828 -0.6828 -0.4147 -0.4147 -0.3209 -0.3209 -0.1117 -0.1117 4.5979 4.5979 4.8528 4.8528 4.8659 4.8659 5.2436 5.2436 6.6461 6.6461 7.9020 7.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.3447 ( 7669 PWs) bands (ev): -15.4124 -15.4124 -15.3757 -15.3757 -12.9358 -12.9358 -12.8146 -12.8146 -12.6389 -12.6389 -12.6227 -12.6227 -9.5417 -9.5417 -9.5275 -9.5275 -9.2525 -9.2525 -9.2185 -9.2185 -7.8928 -7.8928 -7.5448 -7.5448 -6.3923 -6.3923 -6.1164 -6.1164 -4.9136 -4.9136 -4.9050 -4.9050 -4.7009 -4.7009 -4.6232 -4.6232 -4.5691 -4.5691 -4.3626 -4.3626 -3.1271 -3.1271 -2.9833 -2.9833 -2.5791 -2.5791 -2.4986 -2.4986 -2.2267 -2.2267 -2.1995 -2.1995 -0.7028 -0.7028 -0.4100 -0.4100 -0.2260 -0.2260 -0.2216 -0.2216 4.6171 4.6171 4.7715 4.7715 4.9849 4.9849 5.1131 5.1131 7.0698 7.0698 7.3482 7.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4925 0.1846 ( 7680 PWs) bands (ev): -15.4249 -15.4249 -15.3103 -15.3103 -13.0414 -13.0414 -12.8519 -12.8519 -12.6449 -12.6449 -12.6034 -12.6034 -9.5272 -9.5272 -9.4995 -9.4995 -9.2766 -9.2766 -9.2310 -9.2310 -7.8333 -7.8333 -7.4323 -7.4323 -6.3855 -6.3855 -6.0324 -6.0324 -4.9781 -4.9781 -4.9116 -4.9116 -4.7713 -4.7713 -4.7540 -4.7540 -4.5851 -4.5851 -4.3663 -4.3663 -3.1901 -3.1901 -2.7425 -2.7425 -2.7175 -2.7175 -2.5144 -2.5144 -2.2571 -2.2571 -2.2013 -2.2013 -0.8037 -0.8037 -0.2916 -0.2916 -0.1308 -0.1308 -0.0058 -0.0058 4.4922 4.4922 4.6663 4.6663 4.9593 4.9593 5.3896 5.3896 7.2337 7.2337 7.5301 7.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4925 0.4370 ( 7661 PWs) bands (ev): -15.3981 -15.3981 -15.3409 -15.3409 -12.9822 -12.9822 -12.8792 -12.8792 -12.6546 -12.6546 -12.6255 -12.6255 -9.5133 -9.5133 -9.4995 -9.4995 -9.2734 -9.2734 -9.2504 -9.2504 -7.7518 -7.7518 -7.5537 -7.5537 -6.2908 -6.2908 -6.1133 -6.1133 -4.8961 -4.8961 -4.8892 -4.8892 -4.7364 -4.7364 -4.6901 -4.6901 -4.5644 -4.5644 -4.4646 -4.4646 -3.2203 -3.2203 -3.0388 -3.0388 -2.5765 -2.5765 -2.5063 -2.5063 -2.2261 -2.2261 -2.1883 -2.1883 -0.6744 -0.6744 -0.4047 -0.4047 -0.0993 -0.0993 -0.0467 -0.0467 4.5741 4.5741 4.6544 4.6544 5.0684 5.0684 5.2952 5.2952 7.3145 7.3145 7.7989 7.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 7672 PWs) bands (ev): -15.4749 -15.4749 -15.3140 -15.3140 -12.8398 -12.8398 -12.8261 -12.8261 -12.7319 -12.7319 -12.6010 -12.6010 -9.5536 -9.5536 -9.5393 -9.5393 -9.2897 -9.2897 -9.1736 -9.1736 -7.8548 -7.8548 -7.5990 -7.5990 -6.3501 -6.3501 -6.2033 -6.2033 -4.9073 -4.9073 -4.8610 -4.8610 -4.7005 -4.7005 -4.6838 -4.6838 -4.5575 -4.5575 -4.3578 -4.3578 -3.1671 -3.1671 -2.8208 -2.8208 -2.7062 -2.7062 -2.5264 -2.5264 -2.2288 -2.2288 -2.1324 -2.1324 -0.7067 -0.7067 -0.3840 -0.3840 -0.3063 -0.3063 -0.0605 -0.0605 4.6145 4.6145 4.7756 4.7756 5.1117 5.1117 5.1324 5.1324 6.5207 6.5207 7.9360 7.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2524 ( 7673 PWs) bands (ev): -15.4359 -15.4359 -15.3554 -15.3554 -12.8537 -12.8537 -12.8401 -12.8401 -12.6825 -12.6825 -12.6221 -12.6221 -9.5572 -9.5572 -9.5455 -9.5455 -9.2507 -9.2507 -9.1939 -9.1939 -7.7966 -7.7966 -7.6663 -7.6663 -6.3122 -6.3122 -6.2390 -6.2390 -4.9372 -4.9372 -4.8755 -4.8755 -4.7347 -4.7347 -4.6499 -4.6499 -4.4840 -4.4840 -4.3747 -4.3747 -3.1114 -3.1114 -2.9134 -2.9134 -2.6526 -2.6526 -2.5314 -2.5314 -2.2152 -2.2152 -2.1616 -2.1616 -0.6496 -0.6496 -0.4866 -0.4866 -0.2429 -0.2429 -0.1268 -0.1268 4.6187 4.6187 4.7977 4.7977 5.0153 5.0153 5.1659 5.1659 6.8192 6.8192 7.6044 7.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2463-0.0923 ( 7671 PWs) bands (ev): -15.4334 -15.4334 -15.3104 -15.3104 -12.9139 -12.9139 -12.8612 -12.8612 -12.6992 -12.6992 -12.6452 -12.6452 -9.5375 -9.5375 -9.5049 -9.5049 -9.2919 -9.2919 -9.2344 -9.2344 -7.6821 -7.6821 -7.6536 -7.6536 -6.2333 -6.2333 -6.1876 -6.1876 -4.9110 -4.9110 -4.8996 -4.8996 -4.7159 -4.7159 -4.6773 -4.6773 -4.4946 -4.4946 -4.4751 -4.4751 -3.2908 -3.2908 -2.9061 -2.9061 -2.6001 -2.6001 -2.5751 -2.5751 -2.2576 -2.2576 -2.1850 -2.1850 -0.5392 -0.5392 -0.2705 -0.2705 -0.2122 -0.2122 -0.1092 -0.1092 4.6836 4.6836 4.7786 4.7786 4.9916 4.9916 5.1919 5.1919 6.8323 6.8323 7.7751 7.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2463 0.1601 ( 7663 PWs) bands (ev): -15.4208 -15.4208 -15.3242 -15.3242 -12.8854 -12.8854 -12.8746 -12.8746 -12.7250 -12.7250 -12.6338 -12.6338 -9.5151 -9.5151 -9.5073 -9.5073 -9.3112 -9.3112 -9.2386 -9.2386 -7.7856 -7.7856 -7.5440 -7.5440 -6.2802 -6.2802 -6.1341 -6.1341 -4.9123 -4.9123 -4.8671 -4.8671 -4.6759 -4.6759 -4.6672 -4.6672 -4.6330 -4.6330 -4.4112 -4.4112 -3.2146 -3.2146 -3.0114 -3.0114 -2.6351 -2.6351 -2.5393 -2.5393 -2.2435 -2.2435 -2.1790 -2.1790 -0.5041 -0.5041 -0.3538 -0.3538 -0.2009 -0.2009 -0.1178 -0.1178 4.6778 4.6778 4.8415 4.8415 5.0401 5.0401 5.1390 5.1390 6.8400 6.8400 7.7736 7.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2463-0.3447 ( 7677 PWs) bands (ev): -15.3859 -15.3859 -15.3594 -15.3594 -12.9274 -12.9274 -12.8611 -12.8611 -12.6913 -12.6913 -12.6397 -12.6397 -9.5157 -9.5157 -9.4917 -9.4917 -9.2856 -9.2856 -9.2707 -9.2707 -7.7877 -7.7877 -7.5489 -7.5489 -6.2980 -6.2980 -6.1058 -6.1058 -4.9455 -4.9455 -4.8690 -4.8690 -4.7065 -4.7065 -4.6791 -4.6791 -4.5927 -4.5927 -4.3896 -4.3896 -3.2594 -3.2594 -2.9748 -2.9748 -2.6148 -2.6148 -2.5182 -2.5182 -2.2587 -2.2587 -2.1889 -2.1889 -0.4942 -0.4942 -0.3437 -0.3437 -0.1866 -0.1866 -0.1534 -0.1534 4.6870 4.6870 4.7995 4.7995 4.9543 4.9543 5.1729 5.1729 7.2681 7.2681 7.4156 7.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4925 0.1846 ( 7684 PWs) bands (ev): -15.3892 -15.3892 -15.3067 -15.3067 -13.0079 -13.0079 -12.8926 -12.8926 -12.6698 -12.6698 -12.6678 -12.6678 -9.4815 -9.4815 -9.4763 -9.4763 -9.3284 -9.3284 -9.2980 -9.2980 -7.7347 -7.7347 -7.4666 -7.4666 -6.2550 -6.2550 -6.0149 -6.0149 -4.9155 -4.9155 -4.9053 -4.9053 -4.7691 -4.7691 -4.6826 -4.6826 -4.6307 -4.6307 -4.4196 -4.4196 -3.3909 -3.3909 -2.9829 -2.9829 -2.6194 -2.6194 -2.4985 -2.4985 -2.2704 -2.2704 -2.2493 -2.2493 -0.4638 -0.4638 -0.1621 -0.1621 -0.1409 -0.1409 -0.0484 -0.0484 4.6230 4.6230 4.6417 4.6417 4.9826 4.9826 5.4058 5.4058 7.2803 7.2803 7.6608 7.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4925 0.4370 ( 7676 PWs) bands (ev): -15.3695 -15.3695 -15.3284 -15.3284 -12.9697 -12.9697 -12.9095 -12.9095 -12.6817 -12.6817 -12.6753 -12.6753 -9.5196 -9.5196 -9.4803 -9.4803 -9.3084 -9.3084 -9.2821 -9.2821 -7.6671 -7.6671 -7.5324 -7.5324 -6.2034 -6.2034 -6.0817 -6.0817 -4.9219 -4.9219 -4.8822 -4.8822 -4.7427 -4.7427 -4.7032 -4.7032 -4.5614 -4.5614 -4.4672 -4.4672 -3.3122 -3.3122 -3.0557 -3.0557 -2.6448 -2.6448 -2.5349 -2.5349 -2.2540 -2.2540 -2.2356 -2.2356 -0.4303 -0.4303 -0.2773 -0.2773 -0.0899 -0.0899 -0.0561 -0.0561 4.6268 4.6268 4.6634 4.6634 5.1155 5.1155 5.3373 5.3373 7.2850 7.2850 7.5579 7.5579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7702 PWs) bands (ev): -15.3749 -15.3749 -15.3749 -15.3749 -12.8805 -12.8805 -12.8805 -12.8805 -12.6691 -12.6691 -12.6691 -12.6691 -9.5309 -9.5309 -9.5309 -9.5309 -9.2509 -9.2509 -9.2509 -9.2509 -7.6875 -7.6875 -7.6875 -7.6875 -6.2392 -6.2392 -6.2392 -6.2392 -4.8684 -4.8684 -4.8684 -4.8684 -4.7017 -4.7017 -4.7017 -4.7017 -4.4944 -4.4944 -4.4944 -4.4944 -3.1422 -3.1422 -3.1422 -3.1422 -2.5852 -2.5852 -2.5852 -2.5852 -2.1531 -2.1531 -2.1531 -2.1531 -0.5644 -0.5644 -0.5644 -0.5644 0.0122 0.0122 0.0122 0.0122 4.6703 4.6703 4.6703 4.6703 5.2259 5.2259 5.2259 5.2259 7.2848 7.2848 7.2848 7.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2524 ( 7678 PWs) bands (ev): -15.3733 -15.3733 -15.3733 -15.3733 -12.9042 -12.9042 -12.9042 -12.9042 -12.6492 -12.6492 -12.6492 -12.6492 -9.5439 -9.5439 -9.5436 -9.5436 -9.2327 -9.2327 -9.2324 -9.2324 -7.6669 -7.6669 -7.6669 -7.6669 -6.2428 -6.2428 -6.2428 -6.2428 -4.9440 -4.9440 -4.9431 -4.9431 -4.7786 -4.7786 -4.7783 -4.7783 -4.3955 -4.3955 -4.3945 -4.3945 -3.0372 -3.0372 -3.0369 -3.0369 -2.6451 -2.6451 -2.6444 -2.6444 -2.1589 -2.1589 -2.1580 -2.1580 -0.5615 -0.5615 -0.5613 -0.5613 -0.0085 -0.0085 -0.0085 -0.0085 4.5972 4.5972 4.5974 4.5974 5.2819 5.2819 5.2819 5.2819 7.5120 7.5120 7.5124 7.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2463-0.0923 ( 7664 PWs) bands (ev): -15.3517 -15.3517 -15.3517 -15.3517 -12.9202 -12.9202 -12.9201 -12.9201 -12.6863 -12.6863 -12.6863 -12.6863 -9.5323 -9.5323 -9.5317 -9.5317 -9.2709 -9.2709 -9.2702 -9.2702 -7.6149 -7.6149 -7.6149 -7.6149 -6.1587 -6.1587 -6.1586 -6.1586 -4.9377 -4.9377 -4.9371 -4.9371 -4.7262 -4.7262 -4.7255 -4.7255 -4.4344 -4.4344 -4.4333 -4.4333 -3.2577 -3.2577 -3.2574 -3.2574 -2.5771 -2.5771 -2.5758 -2.5758 -2.2159 -2.2159 -2.2144 -2.2144 -0.3523 -0.3523 -0.3521 -0.3521 -0.0168 -0.0168 -0.0168 -0.0168 4.6356 4.6356 4.6358 4.6358 5.2642 5.2642 5.2643 5.2643 7.3852 7.3852 7.3857 7.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2463 0.1601 ( 7662 PWs) bands (ev): -15.3515 -15.3515 -15.3515 -15.3515 -12.9118 -12.9118 -12.9118 -12.9118 -12.6973 -12.6973 -12.6973 -12.6973 -9.5084 -9.5084 -9.5078 -9.5078 -9.2920 -9.2920 -9.2914 -9.2914 -7.6156 -7.6156 -7.6155 -7.6155 -6.1629 -6.1629 -6.1628 -6.1628 -4.8813 -4.8813 -4.8812 -4.8812 -4.7184 -4.7184 -4.7178 -4.7178 -4.5377 -4.5377 -4.5370 -4.5370 -3.1258 -3.1258 -3.1258 -3.1258 -2.6392 -2.6392 -2.6384 -2.6384 -2.2239 -2.2239 -2.2230 -2.2230 -0.3928 -0.3928 -0.3928 -0.3928 -0.0207 -0.0207 -0.0207 -0.0207 4.6461 4.6461 4.6461 4.6461 5.2929 5.2929 5.2930 5.2930 7.3327 7.3327 7.3328 7.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2463-0.3447 ( 7688 PWs) bands (ev): -15.3505 -15.3505 -15.3505 -15.3505 -12.9239 -12.9239 -12.9239 -12.9239 -12.6886 -12.6886 -12.6886 -12.6886 -9.4821 -9.4821 -9.4819 -9.4819 -9.3119 -9.3119 -9.3117 -9.3117 -7.6148 -7.6148 -7.6148 -7.6148 -6.1523 -6.1523 -6.1523 -6.1523 -4.9075 -4.9075 -4.9070 -4.9070 -4.7540 -4.7540 -4.7533 -4.7533 -4.4999 -4.4999 -4.4990 -4.4990 -3.1650 -3.1650 -3.1648 -3.1648 -2.5851 -2.5851 -2.5846 -2.5846 -2.2305 -2.2305 -2.2299 -2.2299 -0.3838 -0.3838 -0.3837 -0.3837 -0.0176 -0.0176 -0.0176 -0.0176 4.6079 4.6079 4.6080 4.6080 5.2756 5.2756 5.2757 5.2757 7.5525 7.5525 7.5530 7.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4925 0.1846 ( 7704 PWs) bands (ev): -15.3277 -15.3277 -15.3277 -15.3277 -12.9545 -12.9545 -12.9545 -12.9545 -12.7118 -12.7118 -12.7118 -12.7118 -9.4388 -9.4388 -9.4388 -9.4388 -9.3776 -9.3776 -9.3776 -9.3776 -7.5663 -7.5663 -7.5663 -7.5663 -6.0637 -6.0637 -6.0637 -6.0637 -4.8869 -4.8869 -4.8869 -4.8869 -4.6626 -4.6626 -4.6626 -4.6626 -4.5996 -4.5996 -4.5996 -4.5996 -3.3549 -3.3549 -3.3549 -3.3549 -2.5220 -2.5220 -2.5220 -2.5220 -2.2972 -2.2972 -2.2972 -2.2972 -0.1609 -0.1609 -0.1609 -0.1609 -0.0419 -0.0419 -0.0419 -0.0419 4.5433 4.5433 4.5433 4.5433 5.3502 5.3502 5.3502 5.3502 7.4967 7.4967 7.4967 7.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4925 0.4370 ( 7672 PWs) bands (ev): -15.3278 -15.3278 -15.3278 -15.3278 -12.9558 -12.9558 -12.9558 -12.9558 -12.7087 -12.7087 -12.7087 -12.7087 -9.5236 -9.5236 -9.5228 -9.5228 -9.2978 -9.2978 -9.2970 -9.2970 -7.5453 -7.5453 -7.5453 -7.5453 -6.0894 -6.0894 -6.0893 -6.0893 -4.9114 -4.9114 -4.9110 -4.9110 -4.7443 -4.7443 -4.7432 -4.7432 -4.5130 -4.5130 -4.5116 -4.5116 -3.2183 -3.2183 -3.2183 -3.2183 -2.6388 -2.6388 -2.6373 -2.6373 -2.2787 -2.2787 -2.2770 -2.2770 -0.2554 -0.2554 -0.2554 -0.2554 0.0109 0.0109 0.0110 0.0110 4.5563 4.5563 4.5564 4.5564 5.4032 5.4032 5.4033 5.4033 7.3151 7.3151 7.3152 7.3152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2836 ev ! total energy = -162.64987726 Ry Harris-Foulkes estimate = -162.64987726 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -113.09564224 Ry hartree contribution = 76.87478003 Ry xc contribution = -65.70502391 Ry ewald contribution = -60.72399115 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HC.save init_run : 6.09s CPU 3.24s WALL ( 1 calls) electrons : 103.28s CPU 54.68s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 2.74s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 90.98s CPU 48.16s WALL ( 9 calls) sum_band : 11.52s CPU 6.06s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.07s WALL ( 10 calls) newd : 0.39s CPU 0.24s WALL ( 10 calls) mix_rho : 0.09s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.17s WALL ( 399 calls) cegterg : 89.03s CPU 47.15s WALL ( 189 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.37s WALL ( 189 calls) addusdens : 0.24s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 57.04s CPU 30.21s WALL ( 761 calls) s_psi : 4.71s CPU 2.37s WALL ( 761 calls) g_psi : 0.11s CPU 0.07s WALL ( 551 calls) cdiaghg : 19.60s CPU 10.51s WALL ( 740 calls) cegterg:over : 4.69s CPU 2.42s WALL ( 551 calls) cegterg:upda : 3.20s CPU 1.67s WALL ( 551 calls) cegterg:last : 1.06s CPU 0.62s WALL ( 189 calls) cdiaghg:chol : 1.05s CPU 0.60s WALL ( 740 calls) cdiaghg:inve : 0.77s CPU 0.38s WALL ( 740 calls) cdiaghg:para : 1.22s CPU 0.66s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 47.24s CPU 25.13s WALL ( 761 calls) h_psi:vnl : 9.55s CPU 4.95s WALL ( 761 calls) add_vuspsi : 4.72s CPU 2.44s WALL ( 761 calls) General routines calbec : 6.43s CPU 3.33s WALL ( 950 calls) fft : 0.26s CPU 0.15s WALL ( 294 calls) ffts : 0.06s CPU 0.03s WALL ( 76 calls) fftw : 50.62s CPU 27.01s WALL ( 189776 calls) interpolate : 0.12s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 24.10s CPU 13.14s WALL ( 190146 calls) PWSCF : 1m52.21s CPU 1m 2.69s WALL This run was terminated on: 0:29:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=