Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:29 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 20 5 2151 897 132 Max 37 21 6 2156 920 142 Sum 2607 1473 425 155001 65469 9959 bravais-lattice index = 14 lattice parameter (alat) = 7.1980 a.u. unit-cell volume = 1552.1442 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 7.197966 celldm(2)= 1.956367 celldm(3)= 2.155054 celldm(4)= 0.036016 celldm(5)= 0.078720 celldm(6)= 0.136995 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.268013 1.937921 0.000000 ) a(3) = ( 0.169646 0.054893 2.147665 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.138299 -0.075456 ) b(2) = ( 0.000000 0.516017 -0.013189 ) b(3) = ( 0.000000 0.000000 0.465622 ) 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 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. # 3 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1552073), wk = 0.0317460 k( 3) = ( 0.0000000 0.1720056 -0.0043963), wk = 0.0317460 k( 4) = ( 0.0000000 0.1720056 0.1508110), wk = 0.0317460 k( 5) = ( 0.0000000 0.1720056 -0.1596037), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0197570 -0.0107794), wk = 0.0317460 k( 7) = ( 0.1428571 -0.0197570 0.1444279), wk = 0.0317460 k( 8) = ( 0.1428571 -0.0197570 -0.1659868), wk = 0.0317460 k( 9) = ( 0.1428571 0.1522486 -0.0151758), wk = 0.0317460 k( 10) = ( 0.1428571 0.1522486 0.1400315), wk = 0.0317460 k( 11) = ( 0.1428571 0.1522486 -0.1703831), wk = 0.0317460 k( 12) = ( 0.1428571 -0.1917626 -0.0063831), wk = 0.0317460 k( 13) = ( 0.1428571 -0.1917626 0.1488242), wk = 0.0317460 k( 14) = ( 0.1428571 -0.1917626 -0.1615904), wk = 0.0317460 k( 15) = ( 0.2857143 -0.0395140 -0.0215589), wk = 0.0317460 k( 16) = ( 0.2857143 -0.0395140 0.1336485), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0395140 -0.1767662), wk = 0.0317460 k( 18) = ( 0.2857143 0.1324916 -0.0259552), wk = 0.0317460 k( 19) = ( 0.2857143 0.1324916 0.1292521), wk = 0.0317460 k( 20) = ( 0.2857143 0.1324916 -0.1811626), wk = 0.0317460 k( 21) = ( 0.2857143 -0.2115196 -0.0171625), wk = 0.0317460 k( 22) = ( 0.2857143 -0.2115196 0.1380448), wk = 0.0317460 k( 23) = ( 0.2857143 -0.2115196 -0.1723699), wk = 0.0317460 k( 24) = ( 0.4285714 -0.0592710 -0.0323383), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0592710 0.1228690), wk = 0.0317460 k( 26) = ( 0.4285714 -0.0592710 -0.1875457), wk = 0.0317460 k( 27) = ( 0.4285714 0.1127346 -0.0367347), wk = 0.0317460 k( 28) = ( 0.4285714 0.1127346 0.1184727), wk = 0.0317460 k( 29) = ( 0.4285714 0.1127346 -0.1919420), wk = 0.0317460 k( 30) = ( 0.4285714 -0.2312766 -0.0279420), wk = 0.0317460 k( 31) = ( 0.4285714 -0.2312766 0.1272654), wk = 0.0317460 k( 32) = ( 0.4285714 -0.2312766 -0.1831493), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0317460 k( 7) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 8) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0317460 k( 9) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 12) = ( 0.1428571 -0.3333333 0.0000000), wk = 0.0317460 k( 13) = ( 0.1428571 -0.3333333 0.3333333), wk = 0.0317460 k( 14) = ( 0.1428571 -0.3333333 -0.3333333), wk = 0.0317460 k( 15) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0317460 k( 16) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0317460 k( 18) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 19) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 20) = ( 0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 -0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 -0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.3333333 -0.3333333), wk = 0.0317460 k( 24) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 26) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.3333333), wk = 0.0317460 k( 30) = ( 0.4285714 -0.3333333 0.0000000), wk = 0.0317460 k( 31) = ( 0.4285714 -0.3333333 0.3333333), wk = 0.0317460 k( 32) = ( 0.4285714 -0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 155001 G-vectors FFT dimensions: ( 45, 81, 90) Smooth grid: 65469 G-vectors FFT dimensions: ( 32, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 240, 80) NL pseudopotentials 0.45 Mb ( 120, 244) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.02 Mb ( 2153) G-vector shells 0.02 Mb ( 2109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 240, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.60 Mb ( 244, 2, 80) Arrays for rho mixing 0.89 Mb ( 7290, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 65.99947, renormalised to 66.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 14.7 secs total energy = -209.98178293 Ry Harris-Foulkes estimate = -212.36698775 Ry estimated scf accuracy < 3.34202541 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.9 secs total energy = -209.97249603 Ry Harris-Foulkes estimate = -212.66695890 Ry estimated scf accuracy < 5.91199996 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 3.7 total cpu time spent up to now is 33.7 secs total energy = -211.22566872 Ry Harris-Foulkes estimate = -211.43519554 Ry estimated scf accuracy < 0.47551084 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.3 total cpu time spent up to now is 41.9 secs total energy = -211.31378422 Ry Harris-Foulkes estimate = -211.34907229 Ry estimated scf accuracy < 0.07350135 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 49.5 secs total energy = -211.32904139 Ry Harris-Foulkes estimate = -211.33798321 Ry estimated scf accuracy < 0.02137691 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57.2 secs total energy = -211.33317707 Ry Harris-Foulkes estimate = -211.33419884 Ry estimated scf accuracy < 0.00216477 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 3.6 total cpu time spent up to now is 65.8 secs total energy = -211.33360925 Ry Harris-Foulkes estimate = -211.33387145 Ry estimated scf accuracy < 0.00059115 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-07, avg # of iterations = 2.4 total cpu time spent up to now is 73.0 secs total energy = -211.33374264 Ry Harris-Foulkes estimate = -211.33377338 Ry estimated scf accuracy < 0.00007900 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 79.5 secs total energy = -211.33375778 Ry Harris-Foulkes estimate = -211.33375811 Ry estimated scf accuracy < 0.00000115 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.1 total cpu time spent up to now is 88.6 secs total energy = -211.33375836 Ry Harris-Foulkes estimate = -211.33375858 Ry estimated scf accuracy < 0.00000051 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs total energy = -211.33375845 Ry Harris-Foulkes estimate = -211.33375845 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8165 PWs) bands (ev): -16.1781 -16.1781 -15.9210 -15.9210 -15.6609 -15.6609 -15.2935 -15.2935 -12.7765 -12.7765 -12.0426 -12.0426 -11.8410 -11.8410 -11.4303 -11.4303 -9.1297 -9.1297 -8.6423 -8.6423 -7.7405 -7.7405 -6.8248 -6.8248 -6.6271 -6.6271 -5.9590 -5.9590 -4.1188 -4.1188 -4.0074 -4.0074 -3.6630 -3.6630 -3.4363 -3.4363 -2.8519 -2.8519 -2.8157 -2.8157 -2.7306 -2.7306 -2.3610 -2.3610 -1.9961 -1.9961 -1.7340 -1.7340 -1.6477 -1.6477 -1.5869 -1.5869 -1.5210 -1.5210 -1.1163 -1.1163 -0.8717 -0.8717 0.3741 0.3741 0.3992 0.3992 0.7405 0.7405 1.9576 1.9576 4.2306 4.2306 5.3337 5.3337 5.8402 5.8402 5.9375 5.9375 6.5605 6.5605 6.7881 6.7881 6.9633 6.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1552 ( 8178 PWs) bands (ev): -16.1446 -16.1446 -15.9807 -15.9807 -15.6362 -15.6362 -15.2903 -15.2903 -12.7942 -12.7942 -12.0743 -12.0743 -11.7992 -11.7992 -11.4019 -11.4019 -9.1393 -9.1393 -8.6711 -8.6711 -7.7572 -7.7572 -6.7813 -6.7813 -6.6493 -6.6493 -5.9291 -5.9291 -4.2053 -4.2053 -4.0885 -4.0885 -3.5482 -3.5482 -3.3871 -3.3871 -2.8913 -2.8913 -2.7695 -2.7695 -2.6446 -2.6446 -2.4871 -2.4871 -1.9196 -1.9196 -1.8201 -1.8201 -1.6850 -1.6850 -1.5713 -1.5713 -1.3607 -1.3607 -1.0973 -1.0973 -0.9961 -0.9961 0.4008 0.4008 0.4073 0.4073 0.7172 0.7172 1.9154 1.9154 4.2391 4.2391 5.3490 5.3490 5.8800 5.8800 5.9961 5.9961 6.4739 6.4739 6.6558 6.6558 6.9513 6.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1720-0.0044 ( 8167 PWs) bands (ev): -16.1141 -16.1141 -15.9769 -15.9769 -15.6794 -15.6794 -15.2958 -15.2958 -12.7805 -12.7805 -12.0966 -12.0966 -11.7628 -11.7628 -11.3898 -11.3898 -9.1455 -9.1455 -8.6884 -8.6884 -7.7138 -7.7138 -6.8183 -6.8183 -6.7067 -6.7067 -5.9129 -5.9129 -4.1402 -4.1402 -4.0404 -4.0404 -3.6593 -3.6593 -3.5845 -3.5845 -3.0363 -3.0363 -2.7479 -2.7479 -2.4921 -2.4921 -2.2207 -2.2207 -1.9054 -1.9054 -1.8334 -1.8334 -1.6402 -1.6402 -1.5463 -1.5463 -1.4716 -1.4716 -1.0944 -1.0944 -0.8805 -0.8805 0.3757 0.3757 0.4371 0.4371 0.6269 0.6269 1.8703 1.8703 4.2955 4.2955 5.2621 5.2621 5.7052 5.7052 5.9679 5.9679 6.4510 6.4510 6.6320 6.6320 7.1211 7.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1720 0.1508 ( 8179 PWs) bands (ev): -16.0914 -16.0914 -16.0035 -16.0035 -15.6741 -15.6741 -15.2994 -15.2994 -12.7794 -12.7794 -12.1227 -12.1227 -11.7274 -11.7274 -11.3869 -11.3869 -9.1435 -9.1435 -8.6855 -8.6855 -7.7586 -7.7586 -6.9140 -6.9140 -6.5775 -6.5775 -5.9254 -5.9254 -4.1083 -4.1083 -4.0814 -4.0814 -3.6180 -3.6180 -3.5727 -3.5727 -3.0435 -3.0435 -2.7793 -2.7793 -2.5493 -2.5493 -2.2418 -2.2418 -1.9077 -1.9077 -1.7279 -1.7279 -1.6645 -1.6645 -1.5344 -1.5344 -1.3533 -1.3533 -1.0876 -1.0876 -1.0037 -1.0037 0.3545 0.3545 0.4605 0.4605 0.6171 0.6171 1.8671 1.8671 4.2636 4.2636 5.2958 5.2958 5.7744 5.7744 5.8866 5.8866 6.3561 6.3561 6.6690 6.6690 7.1920 7.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1720-0.1596 ( 8187 PWs) bands (ev): -16.1305 -16.1305 -15.9368 -15.9368 -15.6993 -15.6993 -15.3057 -15.3057 -12.7612 -12.7612 -12.1129 -12.1129 -11.7399 -11.7399 -11.4128 -11.4128 -9.1318 -9.1318 -8.6537 -8.6537 -7.7914 -7.7914 -6.8527 -6.8527 -6.6403 -6.6403 -5.9482 -5.9482 -4.0500 -4.0500 -4.0059 -4.0059 -3.6764 -3.6764 -3.5954 -3.5954 -3.0261 -3.0261 -2.8578 -2.8578 -2.5769 -2.5769 -2.2424 -2.2424 -1.8528 -1.8528 -1.6911 -1.6911 -1.6652 -1.6652 -1.5197 -1.5197 -1.3407 -1.3407 -1.1033 -1.1033 -1.0454 -1.0454 0.3413 0.3413 0.4685 0.4685 0.6070 0.6070 1.9051 1.9051 4.2269 4.2269 5.3170 5.3170 5.6998 5.6998 6.0202 6.0202 6.2278 6.2278 6.7013 6.7013 7.2727 7.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0198-0.0108 ( 8163 PWs) bands (ev): -16.1495 -16.1495 -15.9162 -15.9162 -15.6448 -15.6448 -15.2739 -15.2739 -12.7561 -12.7561 -12.0428 -12.0428 -11.8258 -11.8258 -11.4073 -11.4073 -9.1181 -9.1181 -8.6422 -8.6422 -7.7397 -7.7397 -6.8179 -6.8179 -6.6473 -6.6473 -5.9402 -5.9402 -4.1035 -4.1035 -4.0091 -4.0091 -3.6670 -3.6670 -3.4752 -3.4752 -3.1148 -3.1148 -2.9126 -2.9126 -2.8034 -2.8034 -2.3644 -2.3644 -1.9723 -1.9723 -1.8935 -1.8935 -1.6661 -1.6661 -1.5788 -1.5788 -1.4853 -1.4853 -1.2709 -1.2709 -0.9222 -0.9222 0.2450 0.2450 0.3946 0.3946 0.7595 0.7595 1.8068 1.8068 4.1977 4.1977 5.3167 5.3167 5.8178 5.8178 6.0108 6.0108 6.5041 6.5041 6.5769 6.5769 7.0566 7.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0198 0.1444 ( 8168 PWs) bands (ev): -16.1287 -16.1287 -15.9488 -15.9488 -15.6372 -15.6372 -15.2691 -15.2691 -12.7678 -12.7678 -12.0713 -12.0713 -11.7881 -11.7881 -11.3883 -11.3883 -9.1194 -9.1194 -8.6678 -8.6678 -7.7615 -7.7615 -6.7590 -6.7590 -6.6832 -6.6832 -5.9219 -5.9219 -4.1709 -4.1709 -4.0769 -4.0769 -3.5522 -3.5522 -3.4540 -3.4540 -3.1246 -3.1246 -2.9031 -2.9031 -2.7931 -2.7931 -2.4058 -2.4058 -1.9024 -1.9024 -1.8402 -1.8402 -1.7061 -1.7061 -1.6288 -1.6288 -1.3742 -1.3742 -1.2548 -1.2548 -1.0577 -1.0577 0.2516 0.2516 0.4009 0.4009 0.7363 0.7363 1.7980 1.7980 4.2030 4.2030 5.3005 5.3005 5.8832 5.8832 6.0196 6.0196 6.3355 6.3355 6.6518 6.6518 7.0100 7.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0198-0.1660 ( 8186 PWs) bands (ev): -16.1105 -16.1105 -15.9811 -15.9811 -15.6205 -15.6205 -15.2704 -15.2704 -12.7743 -12.7743 -12.0752 -12.0752 -11.7837 -11.7837 -11.3783 -11.3783 -9.1291 -9.1291 -8.6708 -8.6708 -7.7528 -7.7528 -6.8198 -6.8198 -6.6219 -6.6219 -5.9099 -5.9099 -4.1965 -4.1965 -4.0790 -4.0790 -3.5662 -3.5662 -3.4217 -3.4217 -3.1452 -3.1452 -2.8258 -2.8258 -2.7538 -2.7538 -2.4910 -2.4910 -2.0387 -2.0387 -1.8686 -1.8686 -1.6725 -1.6725 -1.5623 -1.5623 -1.4411 -1.4411 -1.1720 -1.1720 -1.0240 -1.0240 0.2741 0.2741 0.4042 0.4042 0.7390 0.7390 1.7602 1.7602 4.2112 4.2112 5.3446 5.3446 5.8544 5.8544 6.0969 6.0969 6.4251 6.4251 6.5575 6.5575 6.9154 6.9154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522-0.0152 ( 8178 PWs) bands (ev): -16.1128 -16.1128 -15.9412 -15.9412 -15.6671 -15.6671 -15.2709 -15.2709 -12.7594 -12.7594 -12.0804 -12.0804 -11.7749 -11.7749 -11.3802 -11.3802 -9.1311 -9.1311 -8.6737 -8.6737 -7.7145 -7.7145 -6.8305 -6.8305 -6.6742 -6.6742 -5.9134 -5.9134 -4.1440 -4.1440 -4.0504 -4.0504 -3.6243 -3.6243 -3.5275 -3.5275 -3.2657 -3.2657 -2.7953 -2.7953 -2.7044 -2.7044 -2.2978 -2.2978 -1.8914 -1.8914 -1.8379 -1.8379 -1.7084 -1.7084 -1.5810 -1.5810 -1.5271 -1.5271 -1.2573 -1.2573 -0.9325 -0.9325 0.2045 0.2045 0.4579 0.4579 0.6507 0.6507 1.7483 1.7483 4.1496 4.1496 5.2778 5.2778 5.7721 5.7721 6.0739 6.0739 6.4675 6.4675 6.7021 6.7021 7.0614 7.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522 0.1400 ( 8171 PWs) bands (ev): -16.0755 -16.0755 -15.9960 -15.9960 -15.6449 -15.6449 -15.2764 -15.2764 -12.7649 -12.7649 -12.1071 -12.1071 -11.7390 -11.7390 -11.3676 -11.3676 -9.1380 -9.1380 -8.6745 -8.6745 -7.7532 -7.7532 -6.8887 -6.8887 -6.5867 -6.5867 -5.9124 -5.9124 -4.1400 -4.1400 -4.0934 -4.0934 -3.5614 -3.5614 -3.5215 -3.5215 -3.2938 -3.2938 -2.7695 -2.7695 -2.6872 -2.6872 -2.3534 -2.3534 -2.0191 -2.0191 -1.7679 -1.7679 -1.6538 -1.6538 -1.6236 -1.6236 -1.3384 -1.3384 -1.2745 -1.2745 -1.0275 -1.0275 0.2227 0.2227 0.4639 0.4639 0.6315 0.6315 1.6943 1.6943 4.1563 4.1563 5.3306 5.3306 5.8169 5.8169 6.0512 6.0512 6.2900 6.2900 6.7212 6.7212 7.1067 7.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1522-0.1704 ( 8179 PWs) bands (ev): -16.1137 -16.1137 -15.9342 -15.9342 -15.6662 -15.6662 -15.2827 -15.2827 -12.7464 -12.7464 -12.0963 -12.0963 -11.7527 -11.7527 -11.3943 -11.3943 -9.1258 -9.1258 -8.6429 -8.6429 -7.7837 -7.7837 -6.8060 -6.8060 -6.6707 -6.6707 -5.9376 -5.9376 -4.0871 -4.0871 -3.9976 -3.9976 -3.6156 -3.6156 -3.5768 -3.5768 -3.2628 -3.2628 -2.8381 -2.8381 -2.7640 -2.7640 -2.2785 -2.2785 -1.9202 -1.9202 -1.8615 -1.8615 -1.7444 -1.7444 -1.5344 -1.5344 -1.3364 -1.3364 -1.2471 -1.2471 -1.0372 -1.0372 0.1950 0.1950 0.4923 0.4923 0.6180 0.6180 1.7456 1.7456 4.1079 4.1079 5.3395 5.3395 5.8237 5.8237 6.0997 6.0997 6.2565 6.2565 6.7227 6.7227 7.1479 7.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1918-0.0064 ( 8175 PWs) bands (ev): -16.0695 -16.0695 -15.9874 -15.9874 -15.6639 -15.6639 -15.2769 -15.2769 -12.7603 -12.7603 -12.0952 -12.0952 -11.7483 -11.7483 -11.3653 -11.3653 -9.1351 -9.1351 -8.6900 -8.6900 -7.7100 -7.7100 -6.7843 -6.7843 -6.7552 -6.7552 -5.8985 -5.8985 -4.1323 -4.1323 -4.0319 -4.0319 -3.6613 -3.6613 -3.6259 -3.6259 -3.2748 -3.2748 -2.7424 -2.7424 -2.7051 -2.7051 -2.2045 -2.2045 -2.0178 -2.0178 -1.8314 -1.8314 -1.6858 -1.6858 -1.5333 -1.5333 -1.4226 -1.4226 -1.2431 -1.2431 -0.9387 -0.9387 0.2327 0.2327 0.4530 0.4530 0.6294 0.6294 1.7049 1.7049 4.2696 4.2696 5.2629 5.2629 5.7072 5.7072 5.8683 5.8683 6.4861 6.4861 6.5919 6.5919 7.1106 7.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1918 0.1488 ( 8187 PWs) bands (ev): -16.1008 -16.1008 -15.9302 -15.9302 -15.6855 -15.6855 -15.2873 -15.2873 -12.7405 -12.7405 -12.1127 -12.1127 -11.7242 -11.7242 -11.3890 -11.3890 -9.1210 -9.1210 -8.6547 -8.6547 -7.7873 -7.7873 -6.8898 -6.8898 -6.6147 -6.6147 -5.9352 -5.9352 -4.0350 -4.0350 -4.0045 -4.0045 -3.6944 -3.6944 -3.6044 -3.6044 -3.2735 -3.2735 -2.8682 -2.8682 -2.7586 -2.7586 -2.2850 -2.2850 -1.8861 -1.8861 -1.7668 -1.7668 -1.6610 -1.6610 -1.4662 -1.4662 -1.3549 -1.3549 -1.2516 -1.2516 -1.0964 -1.0964 0.2073 0.2073 0.4659 0.4659 0.6110 0.6110 1.7419 1.7419 4.2112 4.2112 5.3026 5.3026 5.6549 5.6549 5.9209 5.9209 6.3237 6.3237 6.6463 6.6463 7.3039 7.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1918-0.1616 ( 8173 PWs) bands (ev): -16.0772 -16.0772 -15.9670 -15.9670 -15.6780 -15.6780 -15.2787 -15.2787 -12.7528 -12.7528 -12.1194 -12.1194 -11.7158 -11.7158 -11.3725 -11.3725 -9.1243 -9.1243 -8.6834 -8.6834 -7.7586 -7.7586 -6.9074 -6.9074 -6.5993 -6.5993 -5.9175 -5.9175 -4.0880 -4.0880 -4.0539 -4.0539 -3.6629 -3.6629 -3.5890 -3.5890 -3.2595 -3.2595 -2.8234 -2.8234 -2.7743 -2.7743 -2.2315 -2.2315 -1.8623 -1.8623 -1.7948 -1.7948 -1.7471 -1.7471 -1.5124 -1.5124 -1.3560 -1.3560 -1.2261 -1.2261 -1.0486 -1.0486 0.1994 0.1994 0.4501 0.4501 0.6394 0.6394 1.7480 1.7480 4.2126 4.2126 5.2623 5.2623 5.7572 5.7572 5.8488 5.8488 6.3940 6.3940 6.6626 6.6626 7.1814 7.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0395-0.0216 ( 8174 PWs) bands (ev): -16.0811 -16.0811 -15.9090 -15.9090 -15.6082 -15.6082 -15.2279 -15.2279 -12.7092 -12.7092 -12.0445 -12.0445 -11.7942 -11.7942 -11.3546 -11.3546 -9.0922 -9.0922 -8.6431 -8.6431 -7.7375 -7.7375 -6.7974 -6.7974 -6.6948 -6.6948 -5.9003 -5.9003 -4.0711 -4.0711 -4.0139 -4.0139 -3.6925 -3.6925 -3.6476 -3.6476 -3.5220 -3.5220 -3.2764 -3.2764 -2.8145 -2.8145 -2.4316 -2.4316 -2.1524 -2.1524 -1.8268 -1.8268 -1.6911 -1.6911 -1.6298 -1.6298 -1.4809 -1.4809 -1.4295 -1.4295 -1.0542 -1.0542 -0.0252 -0.0252 0.2514 0.2514 0.6847 0.6847 1.5008 1.5008 4.1629 4.1629 5.2624 5.2624 5.7877 5.7877 6.0916 6.0916 6.2427 6.2427 6.5227 6.5227 7.0210 7.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0395 0.1336 ( 8172 PWs) bands (ev): -16.0778 -16.0778 -15.9052 -15.9052 -15.6216 -15.6216 -15.2218 -15.2218 -12.7139 -12.7139 -12.0705 -12.0705 -11.7603 -11.7603 -11.3466 -11.3466 -9.0839 -9.0839 -8.6652 -8.6652 -7.7620 -7.7620 -6.7932 -6.7932 -6.6727 -6.6727 -5.8949 -5.8949 -4.1166 -4.1166 -4.0584 -4.0584 -3.6863 -3.6863 -3.5643 -3.5643 -3.4844 -3.4844 -3.3428 -3.3428 -2.7997 -2.7997 -2.3777 -2.3777 -2.1199 -2.1199 -1.7648 -1.7648 -1.7158 -1.7158 -1.6598 -1.6598 -1.5967 -1.5967 -1.2652 -1.2652 -1.1880 -1.1880 -0.0324 -0.0324 0.2575 0.2575 0.6615 0.6615 1.5276 1.5276 4.1488 4.1488 5.2121 5.2121 5.8325 5.8325 6.1132 6.1132 6.1605 6.1605 6.6359 6.6359 6.9937 6.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0395-0.1768 ( 8181 PWs) bands (ev): -16.0499 -16.0499 -15.9519 -15.9519 -15.6001 -15.6001 -15.2228 -15.2228 -12.7221 -12.7221 -12.0747 -12.0747 -11.7555 -11.7555 -11.3341 -11.3341 -9.0961 -9.0961 -8.6686 -8.6686 -7.7512 -7.7512 -6.8434 -6.8434 -6.6221 -6.6221 -5.8807 -5.8807 -4.1551 -4.1551 -4.0528 -4.0528 -3.6724 -3.6724 -3.5693 -3.5693 -3.5087 -3.5087 -3.2744 -3.2744 -2.7530 -2.7530 -2.4833 -2.4833 -2.1745 -2.1745 -1.8220 -1.8220 -1.7240 -1.7240 -1.6343 -1.6343 -1.5751 -1.5751 -1.2697 -1.2697 -1.0830 -1.0830 -0.0086 -0.0086 0.2538 0.2538 0.6704 0.6704 1.4822 1.4822 4.1673 4.1673 5.2733 5.2733 5.8436 5.8436 6.0874 6.0874 6.3135 6.3135 6.5223 6.5223 6.9049 6.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1325-0.0260 ( 8183 PWs) bands (ev): -16.0734 -16.0734 -15.9030 -15.9030 -15.6318 -15.6318 -15.2191 -15.2191 -12.7119 -12.7119 -12.0596 -12.0596 -11.7787 -11.7787 -11.3430 -11.3430 -9.1030 -9.1030 -8.6583 -8.6583 -7.7122 -7.7122 -6.8146 -6.8146 -6.6778 -6.6778 -5.9003 -5.9003 -4.1423 -4.1423 -4.0559 -4.0559 -3.7407 -3.7407 -3.5890 -3.5890 -3.4691 -3.4691 -3.2074 -3.2074 -2.7401 -2.7401 -2.4061 -2.4061 -2.0379 -2.0379 -1.9480 -1.9480 -1.7194 -1.7194 -1.6024 -1.6024 -1.5479 -1.5479 -1.4551 -1.4551 -1.0582 -1.0582 -0.1066 -0.1066 0.3471 0.3471 0.5764 0.5764 1.4676 1.4676 4.0231 4.0231 5.2253 5.2253 5.9089 5.9089 6.0290 6.0290 6.6182 6.6182 6.7311 6.7311 6.8728 6.8728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1325 0.1293 ( 8176 PWs) bands (ev): -16.0416 -16.0416 -15.9528 -15.9528 -15.6085 -15.6085 -15.2245 -15.2245 -12.7194 -12.7194 -12.0853 -12.0853 -11.7451 -11.7451 -11.3284 -11.3284 -9.1124 -9.1124 -8.6597 -8.6597 -7.7472 -7.7472 -6.8432 -6.8432 -6.6230 -6.6230 -5.8907 -5.8907 -4.1539 -4.1539 -4.0866 -4.0866 -3.7891 -3.7891 -3.5361 -3.5361 -3.4303 -3.4303 -3.1539 -3.1539 -2.7585 -2.7585 -2.4261 -2.4261 -2.1928 -2.1928 -1.8325 -1.8325 -1.6871 -1.6871 -1.6381 -1.6381 -1.5701 -1.5701 -1.3089 -1.3089 -1.1342 -1.1342 -0.0683 -0.0683 0.3260 0.3260 0.5612 0.5612 1.3930 1.3930 4.0484 4.0484 5.2894 5.2894 5.9047 5.9047 6.0788 6.0788 6.4278 6.4278 6.7113 6.7113 6.9075 6.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1325-0.1812 ( 8164 PWs) bands (ev): -16.0619 -16.0619 -15.9239 -15.9239 -15.6119 -15.6119 -15.2327 -15.2327 -12.7064 -12.7064 -12.0766 -12.0766 -11.7560 -11.7560 -11.3467 -11.3467 -9.1079 -9.1079 -8.6313 -8.6313 -7.7711 -7.7711 -6.7858 -6.7858 -6.6799 -6.6799 -5.9105 -5.9105 -4.1134 -4.1134 -3.9918 -3.9918 -3.7678 -3.7678 -3.6087 -3.6087 -3.4606 -3.4606 -3.1849 -3.1849 -2.8110 -2.8110 -2.3773 -2.3773 -2.2055 -2.2055 -1.9410 -1.9410 -1.7229 -1.7229 -1.6120 -1.6120 -1.4982 -1.4982 -1.3028 -1.3028 -1.0784 -1.0784 -0.0860 -0.0860 0.3627 0.3627 0.5423 0.5423 1.4144 1.4144 4.0248 4.0248 5.3075 5.3075 5.9515 5.9515 6.0320 6.0320 6.4997 6.4997 6.6751 6.6751 6.9179 6.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2115-0.0172 ( 8183 PWs) bands (ev): -16.0151 -16.0151 -15.9625 -15.9625 -15.6305 -15.6305 -15.2265 -15.2265 -12.7129 -12.7129 -12.0800 -12.0800 -11.7431 -11.7431 -11.3245 -11.3245 -9.1066 -9.1066 -8.6782 -8.6782 -7.7084 -7.7084 -6.7929 -6.7929 -6.7422 -6.7422 -5.8787 -5.8787 -4.1182 -4.1182 -4.0443 -4.0443 -3.7757 -3.7757 -3.6519 -3.6519 -3.5865 -3.5865 -3.1645 -3.1645 -2.7291 -2.7291 -2.2726 -2.2726 -2.1791 -2.1791 -1.7745 -1.7745 -1.7384 -1.7384 -1.6289 -1.6289 -1.4576 -1.4576 -1.4121 -1.4121 -1.0639 -1.0639 -0.0763 -0.0763 0.3512 0.3512 0.5386 0.5386 1.4083 1.4083 4.1283 4.1283 5.2441 5.2441 5.8243 5.8243 5.8534 5.8534 6.4427 6.4427 6.5639 6.5639 7.0599 7.0599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2115 0.1380 ( 8175 PWs) bands (ev): -16.0440 -16.0440 -15.9215 -15.9215 -15.6347 -15.6347 -15.2389 -15.2389 -12.6989 -12.6989 -12.0986 -12.0986 -11.7185 -11.7185 -11.3401 -11.3401 -9.1005 -9.1005 -8.6459 -8.6459 -7.7769 -7.7769 -6.8937 -6.8937 -6.6080 -6.6080 -5.9048 -5.9048 -4.0459 -4.0459 -4.0004 -4.0004 -3.8130 -3.8130 -3.6403 -3.6403 -3.5890 -3.5890 -3.1573 -3.1573 -2.8487 -2.8487 -2.3080 -2.3080 -2.1887 -2.1887 -1.7841 -1.7841 -1.6333 -1.6333 -1.5927 -1.5927 -1.4817 -1.4817 -1.2970 -1.2970 -1.1747 -1.1747 -0.0768 -0.0768 0.3419 0.3419 0.5242 0.5242 1.4065 1.4065 4.1040 4.1040 5.2852 5.2852 5.7598 5.7598 5.9031 5.9031 6.3627 6.3627 6.5472 6.5472 7.2350 7.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2115-0.1724 ( 8164 PWs) bands (ev): -16.0429 -16.0429 -15.9161 -15.9161 -15.6501 -15.6501 -15.2286 -15.2286 -12.7040 -12.7040 -12.1025 -12.1025 -11.7141 -11.7141 -11.3348 -11.3348 -9.0940 -9.0940 -8.6710 -8.6710 -7.7548 -7.7548 -6.8725 -6.8725 -6.6340 -6.6340 -5.8935 -5.8935 -4.0746 -4.0746 -4.0501 -4.0501 -3.7683 -3.7683 -3.6404 -3.6404 -3.5757 -3.5757 -3.2376 -3.2376 -2.7785 -2.7785 -2.2184 -2.2184 -2.0753 -2.0753 -1.8687 -1.8687 -1.7950 -1.7950 -1.6000 -1.6000 -1.4338 -1.4338 -1.3624 -1.3624 -1.0961 -1.0961 -0.1093 -0.1093 0.3336 0.3336 0.5511 0.5511 1.4612 1.4612 4.0757 4.0757 5.2222 5.2222 5.7902 5.7902 5.9443 5.9443 6.3467 6.3467 6.6504 6.6504 7.1147 7.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0593-0.0323 ( 8186 PWs) bands (ev): -16.0173 -16.0173 -15.9114 -15.9114 -15.5781 -15.5781 -15.1890 -15.1890 -12.6706 -12.6706 -12.0476 -12.0476 -11.7713 -11.7713 -11.3109 -11.3109 -9.0714 -9.0714 -8.6451 -8.6451 -7.7353 -7.7353 -6.7696 -6.7696 -6.7391 -6.7391 -5.8712 -5.8712 -4.0755 -4.0755 -4.0150 -4.0150 -3.9867 -3.9867 -3.6583 -3.6583 -3.6442 -3.6442 -3.5327 -3.5327 -2.8009 -2.8009 -2.6205 -2.6205 -2.1537 -2.1537 -1.8049 -1.8049 -1.7530 -1.7530 -1.6281 -1.6281 -1.5029 -1.5029 -1.3813 -1.3813 -1.2082 -1.2082 -0.2218 -0.2218 0.0747 0.0747 0.5637 0.5637 1.2793 1.2793 4.1246 4.1246 5.2043 5.2043 5.7739 5.7739 5.9204 5.9204 6.2587 6.2587 6.5500 6.5500 6.8818 6.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0593 0.1229 ( 8191 PWs) bands (ev): -16.0289 -16.0289 -15.8852 -15.8852 -15.5993 -15.5993 -15.1828 -15.1828 -12.6725 -12.6725 -12.0733 -12.0733 -11.7385 -11.7385 -11.3077 -11.3077 -9.0596 -9.0596 -8.6659 -8.6659 -7.7578 -7.7578 -6.8285 -6.8285 -6.6522 -6.6522 -5.8708 -5.8708 -4.0880 -4.0880 -4.0483 -4.0483 -4.0043 -4.0043 -3.6517 -3.6517 -3.5913 -3.5913 -3.5546 -3.5546 -2.7919 -2.7919 -2.4851 -2.4851 -2.1699 -2.1699 -1.9031 -1.9031 -1.7459 -1.7459 -1.7069 -1.7069 -1.4879 -1.4879 -1.3137 -1.3137 -1.2337 -1.2337 -0.2342 -0.2342 0.0890 0.0890 0.5369 0.5369 1.3171 1.3171 4.1051 4.1051 5.1257 5.1257 5.7847 5.7847 5.9619 5.9619 6.2822 6.2822 6.6218 6.6218 6.8937 6.8937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0593-0.1875 ( 8166 PWs) bands (ev): -16.0150 -16.0150 -15.9079 -15.9079 -15.5895 -15.5895 -15.1831 -15.1831 -12.6762 -12.6762 -12.0750 -12.0750 -11.7366 -11.7366 -11.3020 -11.3020 -9.0651 -9.0651 -8.6673 -8.6673 -7.7530 -7.7530 -6.8447 -6.8447 -6.6361 -6.6361 -5.8647 -5.8647 -4.1120 -4.1120 -4.0298 -4.0298 -4.0133 -4.0133 -3.6354 -3.6354 -3.5799 -3.5799 -3.5658 -3.5658 -2.7677 -2.7677 -2.5446 -2.5446 -2.1623 -2.1623 -1.8902 -1.8902 -1.7850 -1.7850 -1.6952 -1.6952 -1.5215 -1.5215 -1.3090 -1.3090 -1.1673 -1.1673 -0.2269 -0.2269 0.0865 0.0865 0.5427 0.5427 1.2974 1.2974 4.1129 4.1129 5.1575 5.1575 5.8148 5.8148 5.9353 5.9353 6.3325 6.3325 6.5766 6.5766 6.8600 6.8600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1127-0.0367 ( 8178 PWs) bands (ev): -16.0269 -16.0269 -15.8891 -15.8891 -15.5999 -15.5999 -15.1783 -15.1783 -12.6732 -12.6732 -12.0527 -12.0527 -11.7709 -11.7709 -11.3060 -11.3060 -9.0812 -9.0812 -8.6543 -8.6543 -7.7107 -7.7107 -6.7890 -6.7890 -6.7051 -6.7051 -5.8809 -5.8809 -4.1602 -4.1602 -4.0894 -4.0894 -4.0166 -4.0166 -3.6028 -3.6028 -3.5381 -3.5381 -3.4405 -3.4405 -2.7370 -2.7370 -2.4820 -2.4820 -2.2050 -2.2050 -1.9128 -1.9128 -1.7930 -1.7930 -1.6542 -1.6542 -1.5037 -1.5037 -1.4303 -1.4303 -1.2175 -1.2175 -0.3229 -0.3229 0.2015 0.2015 0.4453 0.4453 1.2472 1.2472 3.9583 3.9583 5.1529 5.1529 5.9466 5.9466 6.0953 6.0953 6.4243 6.4243 6.6381 6.6381 6.9138 6.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1127 0.1185 ( 8183 PWs) bands (ev): -16.0144 -16.0144 -15.9080 -15.9080 -15.5899 -15.5899 -15.1825 -15.1825 -12.6763 -12.6763 -12.0763 -12.0763 -11.7410 -11.7410 -11.2987 -11.2987 -9.0848 -9.0848 -8.6533 -8.6533 -7.7464 -7.7464 -6.8103 -6.8103 -6.6574 -6.6574 -5.8747 -5.8747 -4.1497 -4.1497 -4.1073 -4.1073 -4.0622 -4.0622 -3.5961 -3.5961 -3.4715 -3.4715 -3.4292 -3.4292 -2.7656 -2.7656 -2.4912 -2.4912 -2.2119 -2.2119 -1.9072 -1.9072 -1.7604 -1.7604 -1.6531 -1.6531 -1.6165 -1.6165 -1.3342 -1.3342 -1.2035 -1.2035 -0.2942 -0.2942 0.1657 0.1657 0.4351 0.4351 1.2024 1.2024 3.9704 3.9704 5.1967 5.1967 5.9454 5.9454 6.1129 6.1129 6.3804 6.3804 6.6135 6.6135 6.8976 6.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1127-0.1919 ( 8169 PWs) bands (ev): -16.0104 -16.0104 -15.9178 -15.9178 -15.5761 -15.5761 -15.1921 -15.1921 -12.6707 -12.6707 -12.0712 -12.0712 -11.7472 -11.7472 -11.3055 -11.3055 -9.0903 -9.0903 -8.6283 -8.6283 -7.7651 -7.7651 -6.8132 -6.8132 -6.6529 -6.6529 -5.8847 -5.8847 -4.1389 -4.1389 -4.0840 -4.0840 -3.9903 -3.9903 -3.6266 -3.6266 -3.4887 -3.4887 -3.4405 -3.4405 -2.7978 -2.7978 -2.5198 -2.5198 -2.2927 -2.2927 -1.8989 -1.8989 -1.7788 -1.7788 -1.6448 -1.6448 -1.5820 -1.5820 -1.3033 -1.3033 -1.1520 -1.1520 -0.2844 -0.2844 0.1933 0.1933 0.4153 0.4153 1.1681 1.1681 3.9807 3.9807 5.2541 5.2541 5.9326 5.9326 6.1373 6.1373 6.4284 6.4284 6.5374 6.5374 6.8715 6.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2313-0.0279 ( 8186 PWs) bands (ev): -16.0030 -16.0030 -15.9126 -15.9126 -15.6004 -15.6004 -15.1816 -15.1816 -12.6736 -12.6736 -12.0626 -12.0626 -11.7540 -11.7540 -11.2977 -11.2977 -9.0822 -9.0822 -8.6630 -8.6630 -7.7098 -7.7098 -6.7918 -6.7918 -6.7209 -6.7209 -5.8701 -5.8701 -4.1487 -4.1487 -4.0814 -4.0814 -4.0401 -4.0401 -3.6325 -3.6325 -3.5360 -3.5360 -3.4881 -3.4881 -2.7301 -2.7301 -2.4258 -2.4258 -2.2274 -2.2274 -1.9099 -1.9099 -1.6904 -1.6904 -1.6455 -1.6455 -1.5555 -1.5555 -1.4068 -1.4068 -1.2095 -1.2095 -0.3096 -0.3096 0.2045 0.2045 0.4257 0.4257 1.2192 1.2192 3.9952 3.9952 5.1693 5.1693 5.8867 5.8867 6.0804 6.0804 6.2989 6.2989 6.5580 6.5580 6.9994 6.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2313 0.1273 ( 8171 PWs) bands (ev): -16.0010 -16.0010 -15.9185 -15.9185 -15.5859 -15.5859 -15.1951 -15.1951 -12.6672 -12.6672 -12.0816 -12.0816 -11.7298 -11.7298 -11.3025 -11.3025 -9.0865 -9.0865 -8.6348 -8.6348 -7.7683 -7.7683 -6.8602 -6.8602 -6.6223 -6.6223 -5.8812 -5.8812 -4.1343 -4.1343 -4.0737 -4.0737 -3.9953 -3.9953 -3.6578 -3.6578 -3.5329 -3.5329 -3.4414 -3.4414 -2.8236 -2.8236 -2.4703 -2.4703 -2.2628 -2.2628 -1.8631 -1.8631 -1.7205 -1.7205 -1.6359 -1.6359 -1.5761 -1.5761 -1.2831 -1.2831 -1.2124 -1.2124 -0.2820 -0.2820 0.1872 0.1872 0.4039 0.4039 1.1632 1.1632 4.0062 4.0062 5.2476 5.2476 5.8995 5.8995 6.0541 6.0541 6.2708 6.2708 6.4886 6.4886 7.0770 7.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2313-0.1831 ( 8188 PWs) bands (ev): -16.0148 -16.0148 -15.8918 -15.8918 -15.6081 -15.6081 -15.1848 -15.1848 -12.6694 -12.6694 -12.0847 -12.0847 -11.7263 -11.7263 -11.3015 -11.3015 -9.0761 -9.0761 -8.6583 -8.6583 -7.7502 -7.7502 -6.8278 -6.8278 -6.6582 -6.6582 -5.8747 -5.8747 -4.1295 -4.1295 -4.0895 -4.0895 -4.0380 -4.0380 -3.6481 -3.6481 -3.5336 -3.5336 -3.4710 -3.4710 -2.7784 -2.7784 -2.3842 -2.3842 -2.1648 -2.1648 -1.9412 -1.9412 -1.7791 -1.7791 -1.6390 -1.6390 -1.5765 -1.5765 -1.3708 -1.3708 -1.1599 -1.1599 -0.3150 -0.3150 0.1738 0.1738 0.4270 0.4270 1.2327 1.2327 3.9737 3.9737 5.1699 5.1699 5.8914 5.8914 6.1084 6.1084 6.2358 6.2358 6.6001 6.6001 7.0362 7.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9181 ev ! total energy = -211.33375846 Ry Harris-Foulkes estimate = -211.33375846 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -118.27924031 Ry hartree contribution = 82.84850963 Ry xc contribution = -70.80152267 Ry ewald contribution = -105.10150511 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H2C5SN.save init_run : 3.28s CPU 3.46s WALL ( 1 calls) electrons : 96.54s CPU 98.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 2.99s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 83.77s CPU 85.11s WALL ( 12 calls) sum_band : 11.82s CPU 12.03s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.08s WALL ( 13 calls) newd : 0.80s CPU 0.82s WALL ( 13 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.25s WALL ( 800 calls) cegterg : 81.79s CPU 82.84s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.41s WALL ( 384 calls) addusdens : 0.56s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 50.63s CPU 51.71s WALL ( 1577 calls) s_psi : 2.96s CPU 3.01s WALL ( 1577 calls) g_psi : 0.07s CPU 0.08s WALL ( 1161 calls) cdiaghg : 22.33s CPU 22.42s WALL ( 1545 calls) cegterg:over : 3.30s CPU 3.34s WALL ( 1161 calls) cegterg:upda : 2.20s CPU 2.11s WALL ( 1161 calls) cegterg:last : 0.78s CPU 0.77s WALL ( 384 calls) cdiaghg:chol : 0.98s CPU 1.02s WALL ( 1545 calls) cdiaghg:inve : 0.61s CPU 0.64s WALL ( 1545 calls) cdiaghg:para : 1.26s CPU 1.30s WALL ( 3090 calls) Called by h_psi: h_psi:vloc : 42.53s CPU 43.61s WALL ( 1577 calls) h_psi:vnl : 7.99s CPU 7.97s WALL ( 1577 calls) add_vuspsi : 3.64s CPU 3.65s WALL ( 1577 calls) General routines calbec : 5.77s CPU 5.79s WALL ( 1961 calls) fft : 0.22s CPU 0.22s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 47.64s CPU 48.95s WALL ( 411636 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 35.44s CPU 36.22s WALL ( 412123 calls) PWSCF : 1m46.14s CPU 1m52.28s WALL This run was terminated on: 4:29:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=