Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:58:45 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 47 22 6 2981 950 138 Max 48 23 7 2992 977 145 Sum 3447 1631 447 215159 69635 10167 bravais-lattice index = 14 lattice parameter (alat) = 8.2052 a.u. unit-cell volume = 1414.3563 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.205190 celldm(2)= 1.486412 celldm(3)= 1.722478 celldm(4)= 0.000000 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 1.486412 0.000000 ) a(3) = ( 0.000000 0.000000 1.722478 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.672761 -0.000000 ) b(3) = ( 0.000000 0.000000 0.580559 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1935196), wk = 0.0444444 k( 3) = ( 0.0000000 0.2242537 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2242537 0.1935196), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1935196), wk = 0.0888889 k( 7) = ( 0.2000000 0.2242537 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2242537 0.1935196), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1935196), wk = 0.0888889 k( 11) = ( 0.4000000 0.2242537 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2242537 0.1935196), wk = 0.0888889 k( 13) = ( 0.0000000 0.2242537 -0.1935196), wk = 0.0444444 k( 14) = ( -0.2000000 0.2242537 -0.1935196), wk = 0.0888889 k( 15) = ( -0.4000000 0.2242537 -0.1935196), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 215159 G-vectors FFT dimensions: ( 60, 81, 96) Smooth grid: 69635 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 262, 164) NL pseudopotentials 0.82 Mb ( 131, 408) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2990) G-vector shells 0.01 Mb ( 1519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 262, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.97821, renormalised to 136.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 4.0 total cpu time spent up to now is 30.6 secs total energy = -1336.76344007 Ry Harris-Foulkes estimate = -1337.41471652 Ry estimated scf accuracy < 0.92189993 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 5.1 total cpu time spent up to now is 47.2 secs total energy = -1336.71130002 Ry Harris-Foulkes estimate = -1337.85380665 Ry estimated scf accuracy < 2.85267924 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 5.0 total cpu time spent up to now is 61.5 secs total energy = -1337.18585145 Ry Harris-Foulkes estimate = -1337.21343498 Ry estimated scf accuracy < 0.05653808 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 6.2 total cpu time spent up to now is 80.8 secs total energy = -1337.20788573 Ry Harris-Foulkes estimate = -1337.21288464 Ry estimated scf accuracy < 0.01080285 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-06, avg # of iterations = 8.1 total cpu time spent up to now is 99.2 secs total energy = -1337.21016940 Ry Harris-Foulkes estimate = -1337.21106359 Ry estimated scf accuracy < 0.00201523 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 4.1 total cpu time spent up to now is 112.8 secs total energy = -1337.21050494 Ry Harris-Foulkes estimate = -1337.21059221 Ry estimated scf accuracy < 0.00022572 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 5.3 total cpu time spent up to now is 126.8 secs total energy = -1337.21052842 Ry Harris-Foulkes estimate = -1337.21063530 Ry estimated scf accuracy < 0.00044895 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.0 total cpu time spent up to now is 138.0 secs total energy = -1337.21058033 Ry Harris-Foulkes estimate = -1337.21058637 Ry estimated scf accuracy < 0.00002202 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.2 total cpu time spent up to now is 150.5 secs total energy = -1337.21058329 Ry Harris-Foulkes estimate = -1337.21058760 Ry estimated scf accuracy < 0.00001729 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.9 total cpu time spent up to now is 159.0 secs total energy = -1337.21058432 Ry Harris-Foulkes estimate = -1337.21058494 Ry estimated scf accuracy < 0.00000196 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 5.0 total cpu time spent up to now is 173.5 secs total energy = -1337.21058517 Ry Harris-Foulkes estimate = -1337.21058534 Ry estimated scf accuracy < 0.00000053 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 4.9 total cpu time spent up to now is 184.7 secs total energy = -1337.21058525 Ry Harris-Foulkes estimate = -1337.21058526 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 5.1 total cpu time spent up to now is 204.8 secs total energy = -1337.21058527 Ry Harris-Foulkes estimate = -1337.21058528 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-12, avg # of iterations = 4.4 total cpu time spent up to now is 215.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8745 PWs) bands (ev): -36.4346 -36.4346 -36.4275 -36.4275 -36.4202 -36.4202 -36.4138 -36.4138 -15.4258 -15.4258 -15.4064 -15.4064 -15.3921 -15.3921 -15.3617 -15.3617 -14.9459 -14.9459 -14.9286 -14.9286 -14.9210 -14.9210 -14.8917 -14.8917 -14.8749 -14.8749 -14.8596 -14.8596 -14.8262 -14.8262 -14.8193 -14.8193 -1.5361 -1.5361 -1.5333 -1.5333 -1.5309 -1.5309 -1.5174 -1.5174 -1.5109 -1.5109 -1.5107 -1.5107 -1.4944 -1.4944 -1.4899 -1.4899 -1.1103 -1.1103 -1.0949 -1.0949 -1.0889 -1.0889 -1.0846 -1.0846 -1.0674 -1.0674 -1.0614 -1.0614 -1.0376 -1.0376 -1.0367 -1.0367 -1.0286 -1.0286 -1.0263 -1.0263 -1.0135 -1.0135 -1.0115 -1.0115 3.4453 3.4453 5.1137 5.1137 6.0559 6.0559 6.5299 6.5299 7.6050 7.6050 8.1669 8.1669 8.3211 8.3211 8.4623 8.4623 8.6827 8.6827 8.7769 8.7769 8.9035 8.9035 9.1528 9.1528 9.3262 9.3262 9.4399 9.4399 9.4561 9.4561 9.5217 9.5217 9.6337 9.6337 9.6727 9.6727 9.9145 9.9145 9.9737 9.9737 10.0486 10.0486 10.2897 10.2897 10.5091 10.5091 10.5344 10.5344 10.7002 10.7002 10.9209 10.9209 11.4159 11.4159 12.3496 12.3496 12.6028 12.6028 12.6592 12.6592 12.9280 12.9280 12.9691 12.9691 14.2366 14.2366 14.4636 14.4636 14.5340 14.5340 14.6148 14.6148 14.7219 14.7219 14.9816 14.9816 15.1938 15.1938 15.2079 15.2079 15.3161 15.3161 15.5317 15.5317 15.5713 15.5713 15.5783 15.5783 15.6085 15.6085 16.1636 16.1636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1935 ( 8696 PWs) bands (ev): -36.4333 -36.4333 -36.4300 -36.4300 -36.4179 -36.4179 -36.4149 -36.4149 -15.4228 -15.4228 -15.4146 -15.4146 -15.3811 -15.3811 -15.3674 -15.3674 -14.9429 -14.9429 -14.9356 -14.9356 -14.9118 -14.9118 -14.8989 -14.8989 -14.8699 -14.8699 -14.8627 -14.8627 -14.8243 -14.8243 -14.8209 -14.8209 -1.5355 -1.5355 -1.5337 -1.5337 -1.5284 -1.5284 -1.5230 -1.5230 -1.5055 -1.5055 -1.5041 -1.5041 -1.4972 -1.4972 -1.4950 -1.4950 -1.1074 -1.1074 -1.1007 -1.1007 -1.0847 -1.0847 -1.0837 -1.0837 -1.0667 -1.0667 -1.0635 -1.0635 -1.0364 -1.0364 -1.0346 -1.0346 -1.0288 -1.0288 -1.0274 -1.0274 -1.0141 -1.0141 -1.0126 -1.0126 3.7472 3.7472 4.5229 4.5229 6.2145 6.2145 6.5070 6.5070 7.8999 7.8999 8.1824 8.1824 8.3118 8.3118 8.5100 8.5100 8.5831 8.5831 8.7539 8.7539 8.8336 8.8336 8.9235 8.9235 9.1677 9.1677 9.3082 9.3082 9.5076 9.5076 9.5399 9.5399 9.6786 9.6786 9.7537 9.7537 9.8740 9.8740 9.8906 9.8906 9.9878 9.9878 10.2213 10.2213 10.4437 10.4437 10.6069 10.6069 10.8362 10.8362 11.5756 11.5756 11.7698 11.7698 12.2587 12.2587 12.6533 12.6533 12.8256 12.8256 12.9925 12.9925 13.3996 13.3996 13.9798 13.9798 14.2073 14.2073 14.4153 14.4153 14.4376 14.4376 14.5227 14.5227 14.8639 14.8639 15.0060 15.0060 15.1512 15.1512 15.1851 15.1851 15.3396 15.3396 15.4932 15.4932 15.7553 15.7553 16.1306 16.1306 16.3351 16.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6221 0.6221 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 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 0.2243-0.0000 ( 8716 PWs) bands (ev): -36.4310 -36.4310 -36.4241 -36.4241 -36.4238 -36.4238 -36.4172 -36.4172 -15.4161 -15.4161 -15.4001 -15.4001 -15.3931 -15.3931 -15.3716 -15.3716 -14.9321 -14.9321 -14.9248 -14.9248 -14.9053 -14.9053 -14.8933 -14.8933 -14.8716 -14.8716 -14.8616 -14.8616 -14.8456 -14.8456 -14.8392 -14.8392 -1.5355 -1.5355 -1.5344 -1.5344 -1.5257 -1.5257 -1.5192 -1.5192 -1.5102 -1.5102 -1.5098 -1.5098 -1.4938 -1.4938 -1.4913 -1.4913 -1.1063 -1.1063 -1.0985 -1.0985 -1.0864 -1.0864 -1.0842 -1.0842 -1.0665 -1.0665 -1.0629 -1.0629 -1.0384 -1.0384 -1.0352 -1.0352 -1.0262 -1.0262 -1.0255 -1.0255 -1.0139 -1.0139 -1.0129 -1.0129 3.8253 3.8253 4.6908 4.6908 6.1812 6.1812 6.5647 6.5647 7.5179 7.5179 8.0645 8.0645 8.2614 8.2614 8.4438 8.4438 8.4874 8.4874 8.5474 8.5474 8.8905 8.8905 9.0761 9.0761 9.0883 9.0883 9.2106 9.2106 9.4275 9.4275 9.5034 9.5034 9.6906 9.6906 9.8077 9.8077 9.8564 9.8564 9.9113 9.9113 9.9791 9.9791 10.2060 10.2060 10.4682 10.4682 10.5155 10.5155 10.6334 10.6334 10.8263 10.8263 12.3396 12.3396 12.4222 12.4222 12.5871 12.5871 13.4756 13.4756 13.7315 13.7315 13.9189 13.9189 14.1317 14.1317 14.2477 14.2477 14.5152 14.5152 14.5774 14.5774 14.7108 14.7108 14.8579 14.8579 14.9594 14.9594 15.1661 15.1661 15.2723 15.2723 15.2939 15.2939 15.7414 15.7414 15.7673 15.7673 15.8511 15.8511 16.0526 16.0530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2243 0.1935 ( 8704 PWs) bands (ev): -36.4300 -36.4300 -36.4274 -36.4274 -36.4206 -36.4206 -36.4181 -36.4181 -15.4136 -15.4136 -15.4069 -15.4069 -15.3848 -15.3848 -15.3754 -15.3754 -14.9302 -14.9302 -14.9265 -14.9265 -14.9021 -14.9021 -14.8958 -14.8958 -14.8703 -14.8703 -14.8654 -14.8654 -14.8431 -14.8431 -14.8401 -14.8401 -1.5344 -1.5344 -1.5329 -1.5329 -1.5264 -1.5264 -1.5233 -1.5233 -1.5055 -1.5055 -1.5045 -1.5045 -1.4969 -1.4969 -1.4953 -1.4953 -1.1043 -1.1043 -1.1004 -1.1004 -1.0851 -1.0851 -1.0841 -1.0841 -1.0658 -1.0658 -1.0639 -1.0639 -1.0354 -1.0354 -1.0337 -1.0337 -1.0286 -1.0286 -1.0279 -1.0279 -1.0141 -1.0141 -1.0134 -1.0134 4.0777 4.0777 4.5707 4.5707 5.9174 5.9174 6.2469 6.2469 7.8026 7.8026 8.0118 8.0118 8.3039 8.3039 8.3662 8.3662 8.5242 8.5242 8.6207 8.6207 8.7717 8.7717 8.8330 8.8330 9.1625 9.1625 9.2325 9.2325 9.4767 9.4767 9.5228 9.5228 9.7644 9.7644 9.8072 9.8072 9.8776 9.8776 9.9279 9.9279 10.0388 10.0388 10.2793 10.2793 10.4055 10.4055 10.5881 10.5881 10.9549 10.9549 11.3704 11.3704 12.1293 12.1293 12.6710 12.6710 12.7978 12.7978 13.1379 13.1379 13.6000 13.6000 13.6803 13.6803 13.8980 13.8980 14.1859 14.1859 14.3203 14.3203 14.4476 14.4476 14.6161 14.6161 14.7111 14.7111 15.0282 15.0282 15.0831 15.0831 15.2379 15.2379 15.2580 15.2580 15.7584 15.7584 15.8108 15.8108 16.0166 16.0166 16.1757 16.1757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8685 PWs) bands (ev): -36.4337 -36.4337 -36.4279 -36.4279 -36.4195 -36.4195 -36.4144 -36.4144 -15.4241 -15.4241 -15.4085 -15.4085 -15.3905 -15.3905 -15.3660 -15.3660 -14.9443 -14.9443 -14.9350 -14.9350 -14.9131 -14.9131 -14.8931 -14.8931 -14.8778 -14.8778 -14.8656 -14.8656 -14.8257 -14.8257 -14.8208 -14.8208 -1.5345 -1.5345 -1.5318 -1.5318 -1.5299 -1.5299 -1.5181 -1.5181 -1.5114 -1.5114 -1.5068 -1.5068 -1.4971 -1.4971 -1.4916 -1.4916 -1.1065 -1.1065 -1.0938 -1.0938 -1.0853 -1.0853 -1.0797 -1.0797 -1.0695 -1.0695 -1.0640 -1.0640 -1.0431 -1.0431 -1.0369 -1.0369 -1.0318 -1.0318 -1.0260 -1.0260 -1.0166 -1.0166 -1.0148 -1.0148 3.7825 3.7825 5.3390 5.3390 6.1543 6.1543 6.4088 6.4088 8.0339 8.0339 8.1592 8.1592 8.4313 8.4313 8.4378 8.4378 8.7334 8.7334 8.7670 8.7670 8.9130 8.9130 8.9497 8.9497 9.2530 9.2530 9.3554 9.3554 9.4860 9.4860 9.5163 9.5163 9.7564 9.7564 9.8312 9.8312 9.8944 9.8944 10.0055 10.0055 10.0297 10.0297 10.2270 10.2270 10.4631 10.4631 10.6084 10.6084 10.7280 10.7280 10.8437 10.8437 11.4816 11.4816 11.8083 11.8083 12.1790 12.1790 12.5488 12.5488 12.6883 12.6883 12.9668 12.9668 13.3511 13.3511 14.1819 14.1819 14.3697 14.3697 14.4730 14.4730 14.6121 14.6121 14.7287 14.7287 14.8552 14.8552 15.3098 15.3098 15.3359 15.3359 15.4169 15.4169 15.5507 15.5507 15.7182 15.7182 15.7796 15.7796 16.0773 16.0774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9830 0.9830 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 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 = 0.2000-0.0000 0.1935 ( 8698 PWs) bands (ev): -36.4326 -36.4326 -36.4299 -36.4299 -36.4178 -36.4178 -36.4153 -36.4153 -15.4216 -15.4216 -15.4145 -15.4145 -15.3823 -15.3823 -15.3708 -15.3708 -14.9420 -14.9420 -14.9372 -14.9372 -14.9094 -14.9094 -14.8999 -14.8999 -14.8735 -14.8735 -14.8672 -14.8672 -14.8245 -14.8245 -14.8219 -14.8219 -1.5350 -1.5350 -1.5312 -1.5312 -1.5283 -1.5283 -1.5215 -1.5215 -1.5072 -1.5072 -1.5028 -1.5028 -1.4995 -1.4995 -1.4954 -1.4954 -1.1039 -1.1039 -1.0979 -1.0979 -1.0828 -1.0828 -1.0803 -1.0803 -1.0688 -1.0688 -1.0648 -1.0648 -1.0416 -1.0416 -1.0380 -1.0380 -1.0318 -1.0318 -1.0258 -1.0258 -1.0174 -1.0174 -1.0149 -1.0149 4.0670 4.0670 4.7905 4.7905 6.2697 6.2697 6.4585 6.4585 8.1777 8.1777 8.2071 8.2071 8.3757 8.3757 8.4819 8.4819 8.6278 8.6278 8.7053 8.7053 8.7640 8.7640 8.9833 8.9833 9.0674 9.0674 9.3391 9.3391 9.5454 9.5454 9.6014 9.6014 9.7448 9.7448 9.8394 9.8394 9.8810 9.8810 9.9299 9.9299 10.0105 10.0105 10.2019 10.2019 10.3739 10.3739 10.5471 10.5471 11.0988 11.0988 11.5620 11.5620 11.7111 11.7111 11.8254 11.8254 12.1261 12.1261 12.2383 12.2383 12.7152 12.7152 13.0911 13.0911 13.4063 13.4063 13.9528 13.9528 14.2284 14.2284 14.3716 14.3716 14.4991 14.4991 14.5999 14.5999 14.9750 14.9750 15.1185 15.1185 15.2663 15.2663 15.4265 15.4265 15.5597 15.5597 15.5975 15.5975 16.0114 16.0114 16.3179 16.3180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5011 0.5011 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 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 = 0.2000 0.2243-0.0000 ( 8702 PWs) bands (ev): -36.4302 -36.4302 -36.4246 -36.4246 -36.4231 -36.4231 -36.4178 -36.4178 -15.4146 -15.4146 -15.3990 -15.3990 -15.3952 -15.3952 -15.3753 -15.3753 -14.9302 -14.9302 -14.9258 -14.9258 -14.9041 -14.9041 -14.8965 -14.8965 -14.8730 -14.8730 -14.8658 -14.8658 -14.8456 -14.8456 -14.8408 -14.8408 -1.5335 -1.5335 -1.5323 -1.5323 -1.5259 -1.5259 -1.5196 -1.5196 -1.5114 -1.5114 -1.5061 -1.5061 -1.4967 -1.4967 -1.4925 -1.4925 -1.1030 -1.1030 -1.0963 -1.0963 -1.0838 -1.0838 -1.0793 -1.0793 -1.0685 -1.0685 -1.0648 -1.0648 -1.0425 -1.0425 -1.0377 -1.0377 -1.0294 -1.0294 -1.0257 -1.0257 -1.0189 -1.0189 -1.0149 -1.0149 4.1395 4.1395 4.9379 4.9379 6.3381 6.3381 6.5451 6.5451 7.7450 7.7450 8.0062 8.0062 8.2635 8.2635 8.3992 8.3992 8.5485 8.5485 8.6586 8.6586 8.8243 8.8243 8.9396 8.9396 9.0648 9.0648 9.2452 9.2452 9.3421 9.3421 9.6019 9.6019 9.6892 9.6892 9.7859 9.7859 9.9148 9.9148 9.9732 9.9732 10.1180 10.1180 10.2972 10.2972 10.3893 10.3893 10.4909 10.4909 10.6954 10.6954 10.9546 10.9546 11.8039 11.8039 11.9829 11.9829 12.4654 12.4654 13.0522 13.0522 13.2302 13.2302 13.3737 13.3737 13.7356 13.7356 13.9082 13.9082 14.1214 14.1214 14.3300 14.3300 14.6502 14.6502 14.7073 14.7073 15.0268 15.0268 15.1391 15.1391 15.5231 15.5231 15.6250 15.6250 15.6638 15.6638 15.7898 15.7898 15.9027 15.9027 15.9587 15.9587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9171 0.9171 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 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 = 0.2000 0.2243 0.1935 ( 8693 PWs) bands (ev): -36.4293 -36.4293 -36.4270 -36.4270 -36.4207 -36.4207 -36.4186 -36.4186 -15.4123 -15.4123 -15.4061 -15.4061 -15.3870 -15.3870 -15.3787 -15.3787 -14.9291 -14.9291 -14.9269 -14.9269 -14.9020 -14.9020 -14.8977 -14.8977 -14.8729 -14.8729 -14.8680 -14.8680 -14.8439 -14.8439 -14.8413 -14.8413 -1.5331 -1.5331 -1.5308 -1.5308 -1.5263 -1.5263 -1.5223 -1.5223 -1.5074 -1.5074 -1.5028 -1.5028 -1.4993 -1.4993 -1.4955 -1.4955 -1.1011 -1.1011 -1.0978 -1.0978 -1.0823 -1.0823 -1.0800 -1.0800 -1.0679 -1.0679 -1.0654 -1.0654 -1.0409 -1.0409 -1.0384 -1.0384 -1.0291 -1.0291 -1.0263 -1.0263 -1.0186 -1.0186 -1.0163 -1.0163 4.3726 4.3726 4.8224 4.8224 6.0966 6.0966 6.3535 6.3535 7.8126 7.8126 7.9128 7.9128 8.3122 8.3122 8.3735 8.3735 8.5986 8.5986 8.6532 8.6532 8.7567 8.7567 8.8574 8.8574 9.1972 9.1972 9.2933 9.2933 9.5305 9.5305 9.5851 9.5851 9.6872 9.6872 9.8471 9.8471 9.8990 9.8990 10.0086 10.0086 10.1619 10.1619 10.2868 10.2868 10.4486 10.4486 10.5943 10.5943 10.8879 10.8879 11.0814 11.0814 11.5151 11.5151 12.0351 12.0351 12.7207 12.7207 12.9261 12.9261 13.0673 13.0673 13.2359 13.2359 13.7133 13.7133 13.9570 13.9570 14.1820 14.1820 14.3539 14.3539 14.7043 14.7043 14.8729 14.8729 14.9249 14.9249 15.1793 15.1793 15.2338 15.2338 15.4558 15.4558 15.6216 15.6216 15.7954 15.7954 15.8955 15.8955 16.0064 16.0064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.4000-0.0000-0.0000 ( 8682 PWs) bands (ev): -36.4316 -36.4316 -36.4294 -36.4294 -36.4178 -36.4178 -36.4158 -36.4158 -15.4198 -15.4198 -15.4138 -15.4138 -15.3851 -15.3851 -15.3758 -15.3758 -14.9419 -14.9419 -14.9399 -14.9399 -14.9034 -14.9034 -14.8962 -14.8962 -14.8824 -14.8824 -14.8772 -14.8772 -14.8250 -14.8250 -14.8234 -14.8234 -1.5308 -1.5308 -1.5292 -1.5292 -1.5274 -1.5274 -1.5215 -1.5215 -1.5077 -1.5077 -1.5043 -1.5043 -1.5009 -1.5009 -1.4973 -1.4973 -1.0951 -1.0951 -1.0863 -1.0863 -1.0813 -1.0813 -1.0764 -1.0764 -1.0728 -1.0728 -1.0654 -1.0654 -1.0563 -1.0563 -1.0509 -1.0509 -1.0310 -1.0310 -1.0261 -1.0261 -1.0196 -1.0196 -1.0189 -1.0189 4.6954 4.6954 5.7919 5.7919 5.8811 5.8811 6.2464 6.2464 8.0503 8.0503 8.1430 8.1430 8.5095 8.5095 8.6754 8.6754 8.8062 8.8062 8.8371 8.8371 8.9088 8.9088 9.1283 9.1283 9.2840 9.2840 9.3017 9.3017 9.5207 9.5207 9.7051 9.7051 9.7620 9.7620 9.7897 9.7897 10.0025 10.0025 10.0646 10.0646 10.0887 10.0887 10.2344 10.2344 10.3911 10.3911 10.4593 10.4593 10.6711 10.6711 11.1493 11.1493 11.3336 11.3336 11.4752 11.4752 11.5855 11.5855 11.8065 11.8065 12.3681 12.3681 12.5643 12.5643 13.0820 13.0820 13.4046 13.4046 13.7051 13.7051 13.9313 13.9313 14.5757 14.5757 14.7884 14.7884 15.1424 15.1424 15.1959 15.1959 15.2651 15.2651 15.4306 15.4306 15.4738 15.4738 15.5392 15.5392 15.7256 15.7256 16.0030 16.0030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5331 0.5331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1935 ( 8703 PWs) bands (ev): -36.4311 -36.4311 -36.4300 -36.4300 -36.4173 -36.4173 -36.4163 -36.4163 -15.4185 -15.4185 -15.4155 -15.4155 -15.3827 -15.3827 -15.3781 -15.3781 -14.9402 -14.9402 -14.9391 -14.9391 -14.9055 -14.9055 -14.9019 -14.9019 -14.8789 -14.8789 -14.8755 -14.8755 -14.8246 -14.8246 -14.8237 -14.8237 -1.5319 -1.5319 -1.5298 -1.5298 -1.5254 -1.5254 -1.5218 -1.5218 -1.5061 -1.5061 -1.5032 -1.5032 -1.5016 -1.5016 -1.4994 -1.4994 -1.0938 -1.0938 -1.0900 -1.0900 -1.0794 -1.0794 -1.0753 -1.0753 -1.0722 -1.0722 -1.0668 -1.0668 -1.0554 -1.0554 -1.0510 -1.0510 -1.0304 -1.0304 -1.0274 -1.0274 -1.0198 -1.0198 -1.0179 -1.0179 4.9039 4.9039 5.3886 5.3886 6.1091 6.1091 6.2201 6.2201 7.8889 7.8889 7.9010 7.9010 8.5214 8.5214 8.6152 8.6152 8.7441 8.7441 8.8500 8.8500 9.0366 9.0366 9.1783 9.1783 9.2779 9.2779 9.3763 9.3763 9.6309 9.6309 9.7374 9.7374 9.8370 9.8370 9.8699 9.8699 9.9254 9.9254 10.0578 10.0578 10.1738 10.1738 10.2515 10.2515 10.3728 10.3728 10.5831 10.5831 10.7637 10.7637 11.0880 11.0880 11.1652 11.1652 11.4217 11.4217 11.6434 11.6434 12.1206 12.1206 12.3178 12.3178 12.5759 12.5759 13.1828 13.1828 13.4765 13.4765 13.5064 13.5064 13.7975 13.7975 14.4869 14.4869 14.5698 14.5698 14.9210 14.9210 15.0228 15.0228 15.3619 15.3619 15.4029 15.4029 15.5643 15.5643 15.6071 15.6071 15.9081 15.9081 16.0184 16.0184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0006 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2243-0.0000 ( 8688 PWs) bands (ev): -36.4282 -36.4282 -36.4260 -36.4260 -36.4213 -36.4213 -36.4192 -36.4192 -15.4100 -15.4100 -15.4031 -15.4031 -15.3924 -15.3924 -15.3840 -15.3840 -14.9270 -14.9270 -14.9259 -14.9259 -14.9042 -14.9042 -14.9015 -14.9015 -14.8756 -14.8756 -14.8726 -14.8726 -14.8452 -14.8452 -14.8436 -14.8436 -1.5294 -1.5294 -1.5279 -1.5279 -1.5261 -1.5261 -1.5221 -1.5221 -1.5075 -1.5075 -1.5032 -1.5032 -1.5006 -1.5006 -1.4985 -1.4985 -1.0925 -1.0925 -1.0875 -1.0875 -1.0794 -1.0794 -1.0762 -1.0762 -1.0711 -1.0711 -1.0661 -1.0661 -1.0542 -1.0542 -1.0514 -1.0514 -1.0318 -1.0318 -1.0254 -1.0254 -1.0218 -1.0218 -1.0192 -1.0192 4.9898 4.9898 5.5951 5.5951 6.0178 6.0178 6.2957 6.2957 7.9189 7.9189 8.1485 8.1485 8.2024 8.2024 8.4342 8.4342 8.6303 8.6303 8.7722 8.7722 8.8451 8.8451 8.9634 8.9634 9.1580 9.1580 9.2574 9.2574 9.4733 9.4733 9.5588 9.5588 9.7359 9.7359 9.8369 9.8369 9.9868 9.9868 10.0842 10.0842 10.2328 10.2328 10.3543 10.3543 10.4560 10.4560 10.5151 10.5151 10.7909 10.7909 11.1014 11.1014 11.1628 11.1628 11.4295 11.4295 11.5109 11.5109 12.2579 12.2579 12.4381 12.4381 12.9795 12.9795 13.3053 13.3053 13.6675 13.6675 13.7064 13.7064 13.8977 13.8977 14.6660 14.6660 14.7299 14.7299 14.8964 14.8964 15.0849 15.0849 15.2972 15.2972 15.5390 15.5390 15.6231 15.6231 15.8202 15.8202 16.0215 16.0215 16.1692 16.1693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 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 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 = 0.4000 0.2243 0.1935 ( 8695 PWs) bands (ev): -36.4277 -36.4277 -36.4267 -36.4267 -36.4206 -36.4206 -36.4196 -36.4196 -15.4087 -15.4087 -15.4054 -15.4054 -15.3897 -15.3897 -15.3857 -15.3857 -14.9271 -14.9271 -14.9266 -14.9266 -14.9030 -14.9030 -14.9010 -14.9010 -14.8762 -14.8762 -14.8735 -14.8735 -14.8445 -14.8445 -14.8434 -14.8434 -1.5295 -1.5295 -1.5277 -1.5277 -1.5255 -1.5255 -1.5227 -1.5227 -1.5058 -1.5058 -1.5029 -1.5029 -1.5012 -1.5012 -1.4998 -1.4998 -1.0913 -1.0913 -1.0889 -1.0889 -1.0782 -1.0782 -1.0756 -1.0756 -1.0709 -1.0709 -1.0675 -1.0675 -1.0540 -1.0540 -1.0518 -1.0518 -1.0297 -1.0297 -1.0261 -1.0261 -1.0217 -1.0217 -1.0198 -1.0198 5.1492 5.1492 5.4635 5.4635 6.0668 6.0668 6.2135 6.2135 7.8146 7.8146 7.8844 7.8844 8.2277 8.2277 8.3316 8.3316 8.7500 8.7500 8.8406 8.8406 8.9138 8.9138 9.0375 9.0375 9.2927 9.2927 9.3750 9.3750 9.4672 9.4672 9.5485 9.5485 9.7758 9.7758 9.8964 9.8964 9.9545 9.9545 10.0737 10.0737 10.2713 10.2713 10.3444 10.3444 10.4499 10.4499 10.5890 10.5890 10.6264 10.6264 10.8399 10.8399 10.9492 10.9492 11.1607 11.1607 11.9708 11.9708 12.3275 12.3275 12.6838 12.6838 12.8020 12.8020 13.4913 13.4913 13.6858 13.6858 13.9317 13.9317 14.0858 14.0858 14.7003 14.7003 14.7257 14.7257 14.8383 14.8383 14.9339 14.9339 15.3314 15.3314 15.4056 15.4056 15.6404 15.6404 15.7388 15.7388 15.8937 15.8937 16.0604 16.0604 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 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 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 0.2243-0.1935 ( 8704 PWs) bands (ev): -36.4300 -36.4300 -36.4274 -36.4274 -36.4206 -36.4206 -36.4181 -36.4181 -15.4136 -15.4136 -15.4069 -15.4069 -15.3848 -15.3848 -15.3754 -15.3754 -14.9302 -14.9302 -14.9265 -14.9265 -14.9020 -14.9020 -14.8958 -14.8958 -14.8703 -14.8703 -14.8654 -14.8654 -14.8431 -14.8431 -14.8401 -14.8401 -1.5343 -1.5343 -1.5330 -1.5330 -1.5264 -1.5264 -1.5233 -1.5233 -1.5055 -1.5055 -1.5046 -1.5046 -1.4969 -1.4969 -1.4953 -1.4953 -1.1043 -1.1043 -1.1004 -1.1004 -1.0851 -1.0851 -1.0841 -1.0841 -1.0658 -1.0658 -1.0639 -1.0639 -1.0354 -1.0354 -1.0337 -1.0337 -1.0285 -1.0285 -1.0279 -1.0279 -1.0141 -1.0141 -1.0134 -1.0134 4.0777 4.0777 4.5707 4.5707 5.9174 5.9174 6.2469 6.2469 7.8026 7.8026 8.0118 8.0118 8.3039 8.3039 8.3663 8.3663 8.5242 8.5242 8.6207 8.6207 8.7717 8.7717 8.8330 8.8330 9.1625 9.1625 9.2325 9.2325 9.4766 9.4766 9.5228 9.5228 9.7644 9.7644 9.8072 9.8072 9.8776 9.8776 9.9279 9.9279 10.0388 10.0388 10.2793 10.2793 10.4055 10.4055 10.5881 10.5881 10.9549 10.9549 11.3704 11.3704 12.1293 12.1293 12.6710 12.6710 12.7978 12.7978 13.1379 13.1379 13.6000 13.6000 13.6803 13.6803 13.8980 13.8980 14.1859 14.1859 14.3203 14.3203 14.4476 14.4476 14.6161 14.6161 14.7111 14.7111 15.0282 15.0282 15.0831 15.0831 15.2379 15.2379 15.2580 15.2580 15.7584 15.7584 15.8108 15.8108 16.0166 16.0166 16.1757 16.1757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2243-0.1935 ( 8693 PWs) bands (ev): -36.4293 -36.4293 -36.4270 -36.4270 -36.4207 -36.4207 -36.4186 -36.4186 -15.4123 -15.4123 -15.4061 -15.4061 -15.3870 -15.3870 -15.3787 -15.3787 -14.9291 -14.9291 -14.9269 -14.9269 -14.9020 -14.9020 -14.8977 -14.8977 -14.8729 -14.8729 -14.8680 -14.8680 -14.8439 -14.8439 -14.8413 -14.8413 -1.5330 -1.5330 -1.5309 -1.5309 -1.5263 -1.5263 -1.5223 -1.5223 -1.5074 -1.5074 -1.5028 -1.5028 -1.4993 -1.4993 -1.4955 -1.4955 -1.1011 -1.1011 -1.0978 -1.0978 -1.0823 -1.0823 -1.0800 -1.0800 -1.0680 -1.0680 -1.0654 -1.0654 -1.0409 -1.0409 -1.0384 -1.0384 -1.0291 -1.0291 -1.0263 -1.0263 -1.0186 -1.0186 -1.0163 -1.0163 4.3726 4.3726 4.8224 4.8224 6.0966 6.0966 6.3536 6.3536 7.8126 7.8126 7.9128 7.9128 8.3122 8.3122 8.3735 8.3735 8.5986 8.5986 8.6532 8.6532 8.7567 8.7567 8.8574 8.8574 9.1972 9.1972 9.2933 9.2933 9.5305 9.5305 9.5851 9.5851 9.6872 9.6872 9.8471 9.8471 9.8990 9.8990 10.0086 10.0086 10.1619 10.1619 10.2868 10.2868 10.4486 10.4486 10.5943 10.5943 10.8879 10.8879 11.0814 11.0814 11.5151 11.5151 12.0351 12.0351 12.7207 12.7207 12.9261 12.9261 13.0673 13.0673 13.2359 13.2359 13.7133 13.7133 13.9570 13.9570 14.1820 14.1820 14.3539 14.3539 14.7043 14.7043 14.8729 14.8729 14.9249 14.9249 15.1793 15.1793 15.2338 15.2338 15.4558 15.4558 15.6216 15.6216 15.7954 15.7954 15.8955 15.8955 16.0064 16.0064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.4000 0.2243-0.1935 ( 8695 PWs) bands (ev): -36.4277 -36.4277 -36.4267 -36.4267 -36.4206 -36.4206 -36.4196 -36.4196 -15.4087 -15.4087 -15.4054 -15.4054 -15.3897 -15.3897 -15.3857 -15.3857 -14.9271 -14.9271 -14.9266 -14.9266 -14.9030 -14.9030 -14.9010 -14.9010 -14.8762 -14.8762 -14.8735 -14.8735 -14.8445 -14.8445 -14.8434 -14.8434 -1.5295 -1.5295 -1.5277 -1.5277 -1.5254 -1.5254 -1.5227 -1.5227 -1.5058 -1.5058 -1.5029 -1.5029 -1.5013 -1.5013 -1.4998 -1.4998 -1.0913 -1.0913 -1.0889 -1.0889 -1.0782 -1.0782 -1.0756 -1.0756 -1.0709 -1.0709 -1.0675 -1.0675 -1.0540 -1.0540 -1.0518 -1.0518 -1.0297 -1.0297 -1.0261 -1.0261 -1.0217 -1.0217 -1.0198 -1.0198 5.1492 5.1492 5.4635 5.4635 6.0668 6.0668 6.2135 6.2135 7.8146 7.8146 7.8844 7.8844 8.2277 8.2277 8.3316 8.3316 8.7500 8.7500 8.8406 8.8406 8.9138 8.9138 9.0375 9.0375 9.2927 9.2927 9.3750 9.3750 9.4672 9.4672 9.5485 9.5485 9.7758 9.7758 9.8964 9.8964 9.9545 9.9545 10.0737 10.0737 10.2713 10.2713 10.3444 10.3444 10.4499 10.4499 10.5890 10.5890 10.6264 10.6264 10.8399 10.8399 10.9492 10.9492 11.1607 11.1607 11.9708 11.9708 12.3275 12.3275 12.6838 12.6838 12.8020 12.8020 13.4913 13.4913 13.6858 13.6858 13.9317 13.9317 14.0858 14.0858 14.7003 14.7003 14.7257 14.7257 14.8383 14.8383 14.9339 14.9339 15.3314 15.3314 15.4056 15.4056 15.6404 15.6404 15.7388 15.7388 15.8937 15.8937 16.0604 16.0604 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 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 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 13.4064 ev ! total energy = -1337.21058528 Ry Harris-Foulkes estimate = -1337.21058528 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -434.33054709 Ry hartree contribution = 339.09772979 Ry xc contribution = -339.32475827 Ry ewald contribution = -902.65269117 Ry smearing contrib. (-TS) = -0.00031852 Ry convergence has been achieved in 14 iterations Writing output data file ScGaPt.save init_run : 4.19s CPU 4.35s WALL ( 1 calls) electrons : 205.20s CPU 207.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.69s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 181.43s CPU 183.08s WALL ( 15 calls) sum_band : 20.58s CPU 20.83s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.13s CPU 0.13s WALL ( 15 calls) newd : 3.04s CPU 3.07s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 465 calls) cegterg : 177.78s CPU 179.34s WALL ( 225 calls) Called by sum_band: sum_band:bec : 3.43s CPU 3.39s WALL ( 225 calls) addusdens : 1.90s CPU 1.91s WALL ( 15 calls) Called by *egterg: h_psi : 81.36s CPU 82.77s WALL ( 1283 calls) s_psi : 13.11s CPU 12.97s WALL ( 1283 calls) g_psi : 0.10s CPU 0.10s WALL ( 1043 calls) cdiaghg : 69.48s CPU 69.58s WALL ( 1253 calls) cegterg:over : 7.34s CPU 7.43s WALL ( 1043 calls) cegterg:upda : 4.62s CPU 4.73s WALL ( 1043 calls) cegterg:last : 1.75s CPU 1.72s WALL ( 227 calls) cdiaghg:chol : 3.07s CPU 3.09s WALL ( 1253 calls) cdiaghg:inve : 2.39s CPU 2.44s WALL ( 1253 calls) cdiaghg:para : 5.33s CPU 5.22s WALL ( 2506 calls) Called by h_psi: h_psi:vloc : 61.99s CPU 63.32s WALL ( 1283 calls) h_psi:vnl : 19.23s CPU 19.29s WALL ( 1283 calls) add_vuspsi : 10.36s CPU 10.34s WALL ( 1283 calls) General routines calbec : 12.04s CPU 12.13s WALL ( 1508 calls) fft : 0.38s CPU 0.37s WALL ( 459 calls) ffts : 0.04s CPU 0.04s WALL ( 120 calls) fftw : 69.41s CPU 70.90s WALL ( 490436 calls) interpolate : 0.14s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 51.12s CPU 52.03s WALL ( 491015 calls) PWSCF : 3m38.06s CPU 3m42.97s WALL This run was terminated on: 21: 2:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=