Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 27 7 2232 1362 203 Max 39 28 8 2242 1380 215 Sum 1379 991 287 80515 49293 7571 bravais-lattice index = 14 lattice parameter (alat) = 6.7939 a.u. unit-cell volume = 1098.6720 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.793943 celldm(2)= 1.416416 celldm(3)= 2.494159 celldm(4)= 0.128449 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 1.416416 0.000000 ) a(3) = ( 0.000000 0.320373 2.473497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.706007 -0.091444 ) b(3) = ( 0.000000 0.000000 0.404286 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 S 6.00 32.06500 S( 1.00) Hf 12.00 178.49000 Hf( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1347619), wk = 0.0190476 k( 3) = ( 0.0000000 0.1412014 -0.0182887), wk = 0.0190476 k( 4) = ( 0.0000000 0.1412014 0.1164732), wk = 0.0190476 k( 5) = ( 0.0000000 0.1412014 -0.1530507), wk = 0.0190476 k( 6) = ( 0.0000000 0.2824028 -0.0365775), wk = 0.0190476 k( 7) = ( 0.0000000 0.2824028 0.0981845), wk = 0.0190476 k( 8) = ( 0.0000000 0.2824028 -0.1713394), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.1347619), wk = 0.0380952 k( 11) = ( 0.1428571 0.1412014 -0.0182887), wk = 0.0380952 k( 12) = ( 0.1428571 0.1412014 0.1164732), wk = 0.0380952 k( 13) = ( 0.1428571 0.1412014 -0.1530507), wk = 0.0380952 k( 14) = ( 0.1428571 0.2824028 -0.0365775), wk = 0.0380952 k( 15) = ( 0.1428571 0.2824028 0.0981845), wk = 0.0380952 k( 16) = ( 0.1428571 0.2824028 -0.1713394), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.1347619), wk = 0.0380952 k( 19) = ( 0.2857143 0.1412014 -0.0182887), wk = 0.0380952 k( 20) = ( 0.2857143 0.1412014 0.1164732), wk = 0.0380952 k( 21) = ( 0.2857143 0.1412014 -0.1530507), wk = 0.0380952 k( 22) = ( 0.2857143 0.2824028 -0.0365775), wk = 0.0380952 k( 23) = ( 0.2857143 0.2824028 0.0981845), wk = 0.0380952 k( 24) = ( 0.2857143 0.2824028 -0.1713394), wk = 0.0380952 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 -0.0000000 0.1347619), wk = 0.0380952 k( 27) = ( 0.4285714 0.1412014 -0.0182887), wk = 0.0380952 k( 28) = ( 0.4285714 0.1412014 0.1164732), wk = 0.0380952 k( 29) = ( 0.4285714 0.1412014 -0.1530507), wk = 0.0380952 k( 30) = ( 0.4285714 0.2824028 -0.0365775), wk = 0.0380952 k( 31) = ( 0.4285714 0.2824028 0.0981845), wk = 0.0380952 k( 32) = ( 0.4285714 0.2824028 -0.1713394), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.1428571 0.2000000 -0.3333333), wk = 0.0380952 k( 14) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0380952 k( 15) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 16) = ( 0.1428571 0.4000000 -0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0380952 k( 20) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 21) = ( 0.2857143 0.2000000 -0.3333333), wk = 0.0380952 k( 22) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0380952 k( 23) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 24) = ( 0.2857143 0.4000000 -0.3333333), wk = 0.0380952 k( 25) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0190476 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0380952 k( 27) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0380952 k( 28) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 29) = ( 0.4285714 0.2000000 -0.3333333), wk = 0.0380952 k( 30) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0380952 k( 31) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 32) = ( 0.4285714 0.4000000 -0.3333333), wk = 0.0380952 Dense grid: 80515 G-vectors FFT dimensions: ( 36, 50, 90) Smooth grid: 49293 G-vectors FFT dimensions: ( 30, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 354, 72) NL pseudopotentials 0.73 Mb ( 177, 272) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2236) G-vector shells 0.02 Mb ( 2195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 354, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99618, renormalised to 60.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 1.6 total cpu time spent up to now is 17.5 secs total energy = -376.51375334 Ry Harris-Foulkes estimate = -376.75063298 Ry estimated scf accuracy < 0.37762337 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 3.7 total cpu time spent up to now is 26.4 secs total energy = -376.56406214 Ry Harris-Foulkes estimate = -376.71936445 Ry estimated scf accuracy < 0.29381453 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.4 secs total energy = -376.63873181 Ry Harris-Foulkes estimate = -376.64908054 Ry estimated scf accuracy < 0.02238718 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 4.3 total cpu time spent up to now is 42.6 secs total energy = -376.64366215 Ry Harris-Foulkes estimate = -376.64449411 Ry estimated scf accuracy < 0.00191508 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 5.2 total cpu time spent up to now is 51.7 secs total energy = -376.64402427 Ry Harris-Foulkes estimate = -376.64424272 Ry estimated scf accuracy < 0.00045280 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 3.7 total cpu time spent up to now is 59.3 secs total energy = -376.64413665 Ry Harris-Foulkes estimate = -376.64421938 Ry estimated scf accuracy < 0.00026091 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 2.4 total cpu time spent up to now is 65.7 secs total energy = -376.64417517 Ry Harris-Foulkes estimate = -376.64417646 Ry estimated scf accuracy < 0.00000323 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 4.3 total cpu time spent up to now is 74.3 secs total energy = -376.64417721 Ry Harris-Foulkes estimate = -376.64417747 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.3 total cpu time spent up to now is 80.9 secs total energy = -376.64417734 Ry Harris-Foulkes estimate = -376.64417737 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.9 total cpu time spent up to now is 87.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6171 PWs) bands (ev): -53.8114 -53.8114 -53.8106 -53.8106 -28.1159 -28.1159 -28.1081 -28.1081 -20.4638 -20.4638 -20.4319 -20.4319 -20.3476 -20.3476 -20.3273 -20.3273 -7.2846 -7.2846 -6.9300 -6.9300 -4.9252 -4.9252 -3.6340 -3.6340 -2.3288 -2.3288 -2.3017 -2.3017 1.8683 1.8683 2.2275 2.2275 2.9480 2.9480 3.2045 3.2045 3.3613 3.3613 4.3523 4.3523 4.5407 4.5407 5.2824 5.2824 5.6997 5.6997 6.6811 6.6811 7.1559 7.1559 7.2533 7.2533 7.3844 7.3844 7.4935 7.4935 7.6364 7.6364 7.7313 7.7313 8.9370 8.9370 9.6359 9.6359 11.5209 11.5209 11.5615 11.5615 11.9563 11.9564 12.1753 12.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1348 ( 6187 PWs) bands (ev): -53.8115 -53.8115 -53.8106 -53.8106 -28.1160 -28.1160 -28.1081 -28.1081 -20.4638 -20.4638 -20.4320 -20.4320 -20.3477 -20.3477 -20.3274 -20.3274 -7.2124 -7.2124 -7.0225 -7.0225 -4.8945 -4.8945 -3.6336 -3.6336 -2.3311 -2.3311 -2.2999 -2.2999 1.9523 1.9523 2.2489 2.2489 2.3394 2.3394 3.2183 3.2183 4.0439 4.0439 4.3617 4.3617 4.5148 4.5148 5.3783 5.3783 5.7493 5.7493 6.3538 6.3538 7.0142 7.0142 7.3438 7.3438 7.4208 7.4208 7.4800 7.4800 7.5820 7.5820 7.6943 7.6943 8.9011 8.9011 9.6725 9.6725 11.5312 11.5312 11.5411 11.5411 12.0058 12.0058 12.1145 12.1145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1412-0.0183 ( 6174 PWs) bands (ev): -53.8114 -53.8114 -53.8107 -53.8107 -28.1153 -28.1153 -28.1089 -28.1089 -20.4614 -20.4614 -20.4356 -20.4356 -20.3466 -20.3466 -20.3303 -20.3303 -7.1878 -7.1878 -6.8750 -6.8750 -4.8027 -4.8027 -3.7918 -3.7918 -2.7081 -2.7081 -2.5861 -2.5861 2.3864 2.3864 2.5402 2.5402 3.1885 3.1885 3.5216 3.5216 3.7496 3.7496 4.4044 4.4044 4.5675 4.5675 5.2331 5.2331 5.7371 5.7371 6.2788 6.2788 6.5655 6.5655 6.8892 6.8892 7.3758 7.3758 7.4808 7.4808 7.5618 7.5618 7.7972 7.7972 9.1147 9.1147 9.6528 9.6528 10.8573 10.8573 11.2641 11.2641 11.4399 11.4399 11.7444 11.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1412 0.1165 ( 6190 PWs) bands (ev): -53.8114 -53.8114 -53.8107 -53.8107 -28.1154 -28.1154 -28.1090 -28.1090 -20.4615 -20.4615 -20.4356 -20.4356 -20.3467 -20.3467 -20.3304 -20.3304 -7.1486 -7.1486 -6.9242 -6.9242 -4.7912 -4.7912 -3.7884 -3.7884 -2.7427 -2.7427 -2.5439 -2.5439 2.2545 2.2545 2.6859 2.6859 2.8997 2.8997 3.6593 3.6593 3.8568 3.8568 4.4051 4.4051 4.5522 4.5522 5.3481 5.3481 5.7810 5.7810 6.4766 6.4766 6.6419 6.6419 6.9282 6.9282 7.0983 7.0983 7.3769 7.3769 7.4442 7.4442 7.7483 7.7483 9.0910 9.0910 9.6978 9.6978 10.8378 10.8378 11.2670 11.2670 11.5063 11.5063 11.8149 11.8149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1412-0.1531 ( 6180 PWs) bands (ev): -53.8114 -53.8114 -53.8107 -53.8107 -28.1153 -28.1153 -28.1090 -28.1090 -20.4614 -20.4614 -20.4357 -20.4357 -20.3466 -20.3466 -20.3304 -20.3304 -7.1061 -7.1061 -6.9745 -6.9745 -4.7766 -4.7766 -3.7937 -3.7937 -2.6994 -2.6994 -2.5871 -2.5871 2.1815 2.1815 2.6332 2.6332 2.8977 2.8977 3.7229 3.7229 4.0656 4.0656 4.4089 4.4089 4.5461 4.5461 5.4599 5.4599 5.7959 5.7959 6.1125 6.1125 6.5548 6.5548 6.8794 6.8794 7.0946 7.0946 7.4544 7.4544 7.5441 7.5441 7.7332 7.7332 9.1149 9.1149 9.6983 9.6983 10.7900 10.7900 11.4097 11.4097 11.4314 11.4314 11.7416 11.7417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2824-0.0366 ( 6182 PWs) bands (ev): -53.8111 -53.8111 -53.8109 -53.8109 -28.1136 -28.1136 -28.1112 -28.1112 -20.4545 -20.4545 -20.4447 -20.4447 -20.3432 -20.3432 -20.3370 -20.3370 -6.9942 -6.9942 -6.7950 -6.7950 -4.5048 -4.5048 -4.1553 -4.1553 -3.1786 -3.1786 -3.0283 -3.0283 2.7090 2.7090 3.1979 3.1979 3.9505 3.9505 4.0143 4.0143 4.4943 4.4943 4.6126 4.6126 4.9205 4.9205 5.0770 5.0770 5.5502 5.5502 5.7682 5.7682 5.9146 5.9146 6.3063 6.3063 7.2075 7.2075 7.5049 7.5049 7.5929 7.5929 7.6939 7.6939 9.2910 9.2910 9.4600 9.4600 9.6369 9.6369 9.7667 9.7667 10.7704 10.7704 11.1238 11.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2824 0.0982 ( 6185 PWs) bands (ev): -53.8111 -53.8111 -53.8109 -53.8109 -28.1137 -28.1137 -28.1112 -28.1112 -20.4546 -20.4546 -20.4447 -20.4447 -20.3431 -20.3431 -20.3370 -20.3370 -6.9928 -6.9928 -6.7942 -6.7942 -4.5224 -4.5224 -4.1592 -4.1592 -3.1999 -3.1999 -2.9713 -2.9713 2.6420 2.6420 3.1106 3.1106 3.8558 3.8558 4.0588 4.0588 4.4886 4.4886 4.6033 4.6033 4.8539 4.8539 5.3162 5.3162 5.6912 5.6912 5.9392 5.9392 6.1667 6.1667 6.3769 6.3769 6.8430 6.8430 7.3366 7.3366 7.4316 7.4316 7.6296 7.6296 9.3003 9.3003 9.5201 9.5201 9.6554 9.6554 9.6915 9.6915 10.8264 10.8264 11.1488 11.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2824-0.1713 ( 6189 PWs) bands (ev): -53.8111 -53.8111 -53.8109 -53.8109 -28.1137 -28.1137 -28.1112 -28.1112 -20.4545 -20.4545 -20.4448 -20.4448 -20.3431 -20.3431 -20.3370 -20.3370 -6.9592 -6.9592 -6.8334 -6.8334 -4.5049 -4.5049 -4.1716 -4.1716 -3.1468 -3.1468 -3.0236 -3.0236 2.4677 2.4677 3.4549 3.4549 3.7498 3.7498 3.9776 3.9776 4.4893 4.4893 4.6015 4.6015 4.9431 4.9431 5.5041 5.5041 5.6663 5.6663 5.8498 5.8498 5.9918 5.9918 6.3176 6.3176 6.8184 6.8184 7.3908 7.3908 7.5219 7.5219 7.5696 7.5696 9.2903 9.2903 9.4056 9.4056 9.6659 9.6659 9.8492 9.8492 10.7926 10.7926 11.1225 11.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 6193 PWs) bands (ev): -53.8107 -53.8107 -53.8099 -53.8099 -28.1196 -28.1196 -28.1122 -28.1122 -20.4693 -20.4693 -20.4402 -20.4402 -20.3602 -20.3602 -20.3400 -20.3400 -7.1801 -7.1801 -6.8713 -6.8713 -4.8625 -4.8625 -3.6277 -3.6277 -2.2840 -2.2840 -2.2596 -2.2596 1.9924 1.9924 2.1891 2.1891 3.0649 3.0649 3.3171 3.3171 3.3849 3.3849 4.1644 4.1644 4.4293 4.4293 5.1255 5.1255 5.2272 5.2272 6.6104 6.6104 6.8279 6.8279 6.9086 6.9086 7.0589 7.0589 7.1326 7.1326 7.3026 7.3026 7.4419 7.4419 9.6331 9.6331 10.1636 10.1636 11.4828 11.4828 11.8137 11.8137 11.8503 11.8503 12.0701 12.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1348 ( 6183 PWs) bands (ev): -53.8107 -53.8107 -53.8099 -53.8099 -28.1196 -28.1196 -28.1121 -28.1121 -20.4692 -20.4692 -20.4402 -20.4402 -20.3602 -20.3602 -20.3400 -20.3400 -7.1245 -7.1245 -6.9406 -6.9406 -4.8428 -4.8428 -3.6275 -3.6275 -2.2863 -2.2863 -2.2576 -2.2576 2.0859 2.0859 2.2008 2.2008 2.5472 2.5472 3.3481 3.3481 3.9222 3.9222 4.1184 4.1184 4.3631 4.3631 5.1501 5.1501 5.3037 5.3037 6.4769 6.4769 6.7847 6.7847 6.8661 6.8661 7.0652 7.0652 7.1213 7.1213 7.3397 7.3397 7.4464 7.4464 9.5500 9.5500 10.2968 10.2968 11.4594 11.4594 11.8264 11.8264 11.9435 11.9435 12.1254 12.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1412-0.0183 ( 6179 PWs) bands (ev): -53.8106 -53.8106 -53.8100 -53.8100 -28.1191 -28.1191 -28.1129 -28.1129 -20.4673 -20.4673 -20.4430 -20.4430 -20.3593 -20.3593 -20.3430 -20.3430 -7.0891 -7.0891 -6.8138 -6.8138 -4.7411 -4.7411 -3.7618 -3.7618 -2.6624 -2.6624 -2.5497 -2.5497 2.4681 2.4681 2.6361 2.6361 3.2535 3.2535 3.5462 3.5462 3.7008 3.7008 4.2124 4.2124 4.4006 4.4006 5.2117 5.2117 5.3302 5.3302 5.9357 5.9357 6.4133 6.4133 6.7254 6.7254 6.9516 6.9516 7.1905 7.1905 7.3259 7.3259 7.4788 7.4788 9.7877 9.7877 10.1178 10.1178 11.0775 11.0775 11.2064 11.2064 11.5571 11.5571 11.7615 11.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1412 0.1165 ( 6182 PWs) bands (ev): -53.8106 -53.8106 -53.8100 -53.8100 -28.1192 -28.1192 -28.1128 -28.1128 -20.4673 -20.4673 -20.4430 -20.4430 -20.3594 -20.3594 -20.3430 -20.3430 -7.0589 -7.0589 -6.8505 -6.8505 -4.7346 -4.7346 -3.7584 -3.7584 -2.6891 -2.6891 -2.5190 -2.5190 2.4226 2.4226 2.7286 2.7286 3.0006 3.0006 3.5924 3.5924 3.8852 3.8852 4.1854 4.1854 4.3540 4.3540 5.2856 5.2856 5.3878 5.3878 5.8801 5.8801 6.4513 6.4513 6.6436 6.6436 7.0783 7.0783 7.1929 7.1929 7.3269 7.3269 7.3735 7.3735 9.7464 9.7464 10.2362 10.2362 11.0155 11.0155 11.1868 11.1868 11.5456 11.5456 11.6280 11.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1412-0.1531 ( 6167 PWs) bands (ev): -53.8106 -53.8106 -53.8100 -53.8100 -28.1190 -28.1190 -28.1128 -28.1128 -20.4672 -20.4672 -20.4430 -20.4430 -20.3593 -20.3593 -20.3430 -20.3430 -7.0294 -7.0294 -6.8853 -6.8853 -4.7249 -4.7249 -3.7626 -3.7626 -2.6554 -2.6554 -2.5518 -2.5518 2.3906 2.3906 2.7161 2.7161 2.9443 2.9443 3.6378 3.6378 4.0970 4.0970 4.1618 4.1618 4.2622 4.2622 5.3055 5.3055 5.4057 5.4057 5.9476 5.9476 6.3410 6.3410 6.6973 6.6973 6.9013 6.9013 7.1777 7.1777 7.2500 7.2500 7.4811 7.4811 9.7526 9.7526 10.2554 10.2554 11.0181 11.0181 11.2865 11.2865 11.5718 11.5718 11.7678 11.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2824-0.0366 ( 6183 PWs) bands (ev): -53.8104 -53.8104 -53.8101 -53.8101 -28.1178 -28.1178 -28.1147 -28.1147 -20.4625 -20.4625 -20.4493 -20.4493 -20.3562 -20.3562 -20.3500 -20.3500 -6.9113 -6.9113 -6.7236 -6.7236 -4.4453 -4.4453 -4.0970 -4.0970 -3.1293 -3.1293 -2.9907 -2.9907 2.8262 2.8262 3.2762 3.2762 3.9629 3.9629 4.0443 4.0443 4.1851 4.1851 4.2998 4.2998 4.6468 4.6468 5.1048 5.1048 5.3175 5.3175 5.5848 5.5848 6.0452 6.0452 6.2316 6.2316 6.8297 6.8297 7.0827 7.0827 7.2650 7.2650 7.4276 7.4276 9.4085 9.4085 9.6348 9.6348 10.0795 10.0795 10.1410 10.1410 11.0336 11.0336 11.4650 11.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2824 0.0982 ( 6173 PWs) bands (ev): -53.8104 -53.8104 -53.8101 -53.8101 -28.1178 -28.1178 -28.1147 -28.1147 -20.4625 -20.4625 -20.4492 -20.4492 -20.3562 -20.3562 -20.3500 -20.3500 -6.9102 -6.9102 -6.7230 -6.7230 -4.4582 -4.4582 -4.0979 -4.0979 -3.1487 -3.1487 -2.9494 -2.9494 2.7985 2.7985 3.2310 3.2310 3.8850 3.8850 4.0690 4.0690 4.2221 4.2221 4.3697 4.3697 4.5751 4.5751 4.9852 4.9852 5.4416 5.4416 5.7840 5.7840 6.0380 6.0380 6.2504 6.2504 6.8810 6.8810 7.0747 7.0747 7.1748 7.1748 7.3541 7.3541 9.4233 9.4233 9.6540 9.6540 10.1378 10.1378 10.1734 10.1734 10.9961 10.9961 11.4557 11.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2824-0.1713 ( 6184 PWs) bands (ev): -53.8104 -53.8104 -53.8101 -53.8101 -28.1178 -28.1178 -28.1147 -28.1147 -20.4625 -20.4625 -20.4493 -20.4493 -20.3562 -20.3562 -20.3500 -20.3500 -6.8876 -6.8876 -6.7494 -6.7494 -4.4466 -4.4466 -4.1074 -4.1074 -3.1054 -3.1054 -2.9909 -2.9909 2.6724 2.6724 3.5888 3.5888 3.6613 3.6613 4.0017 4.0017 4.2326 4.2326 4.3083 4.3083 4.6914 4.6914 5.0583 5.0583 5.5297 5.5297 5.6971 5.6971 6.0051 6.0051 6.2461 6.2461 6.7101 6.7101 7.1247 7.1247 7.1827 7.1827 7.3977 7.3977 9.4080 9.4080 9.6342 9.6342 10.1634 10.1634 10.2093 10.2093 11.0191 11.0191 11.4167 11.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 6189 PWs) bands (ev): -53.8089 -53.8089 -53.8084 -53.8084 -28.1274 -28.1274 -28.1217 -28.1217 -20.4970 -20.4970 -20.4746 -20.4746 -20.3708 -20.3708 -20.3522 -20.3522 -6.9453 -6.9453 -6.7505 -6.7505 -4.6497 -4.6497 -3.6662 -3.6662 -2.1793 -2.1793 -2.1625 -2.1625 2.1952 2.1952 2.2723 2.2723 2.9152 2.9152 3.2972 3.2972 3.7099 3.7099 3.9239 3.9239 4.0751 4.0751 4.8735 4.8735 4.9049 4.9049 6.0153 6.0153 6.1524 6.1524 6.2263 6.2263 6.4774 6.4774 6.5620 6.5620 7.0466 7.0466 7.0643 7.0643 10.7085 10.7085 10.9418 10.9418 11.6069 11.6069 11.8355 11.8355 11.8721 11.8721 12.0943 12.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1348 ( 6169 PWs) bands (ev): -53.8089 -53.8089 -53.8084 -53.8084 -28.1273 -28.1273 -28.1216 -28.1216 -20.4969 -20.4969 -20.4746 -20.4746 -20.3707 -20.3707 -20.3521 -20.3521 -6.9276 -6.9276 -6.7705 -6.7705 -4.6473 -4.6473 -3.6664 -3.6664 -2.1813 -2.1813 -2.1604 -2.1604 2.1469 2.1469 2.3994 2.3994 3.0301 3.0301 3.1784 3.1784 3.6029 3.6029 3.7663 3.7663 4.1820 4.1820 4.7619 4.7619 4.9820 4.9820 6.0006 6.0006 6.1814 6.1814 6.3724 6.3724 6.4904 6.4904 6.5783 6.5783 7.0220 7.0220 7.1030 7.1030 10.6482 10.6482 10.9161 10.9161 11.6131 11.6131 11.7791 11.7792 11.9384 11.9384 12.1955 12.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1412-0.0183 ( 6182 PWs) bands (ev): -53.8088 -53.8088 -53.8084 -53.8084 -28.1271 -28.1271 -28.1222 -28.1222 -20.4959 -20.4959 -20.4759 -20.4759 -20.3704 -20.3704 -20.3553 -20.3553 -6.8682 -6.8682 -6.6887 -6.6887 -4.5342 -4.5342 -3.7290 -3.7290 -2.5562 -2.5562 -2.4687 -2.4687 2.5649 2.5649 2.8507 2.8507 3.0999 3.0999 3.5059 3.5059 3.7098 3.7098 3.8926 3.8926 4.1074 4.1074 4.9259 4.9259 5.1232 5.1232 5.2805 5.2805 6.1284 6.1284 6.3251 6.3251 6.4259 6.4259 6.6057 6.6057 6.9596 6.9596 7.0441 7.0441 10.7887 10.7887 10.9609 10.9609 11.0722 11.0722 11.2540 11.2540 11.6063 11.6063 11.8092 11.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1412 0.1165 ( 6165 PWs) bands (ev): -53.8088 -53.8088 -53.8084 -53.8084 -28.1270 -28.1270 -28.1221 -28.1221 -20.4959 -20.4959 -20.4758 -20.4758 -20.3704 -20.3704 -20.3552 -20.3552 -6.8586 -6.8586 -6.6993 -6.6993 -4.5345 -4.5345 -3.7271 -3.7271 -2.5624 -2.5624 -2.4632 -2.4632 2.5877 2.5877 2.9708 2.9708 3.0905 3.0905 3.3688 3.3688 3.6631 3.6631 3.8642 3.8642 4.1635 4.1635 4.9490 4.9490 5.1127 5.1127 5.1578 5.1578 6.0413 6.0413 6.4233 6.4233 6.4797 6.4797 6.6806 6.6806 7.0141 7.0141 7.0771 7.0771 10.7922 10.7922 10.9604 10.9604 11.0958 11.0958 11.1901 11.1901 11.5404 11.5404 11.7449 11.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1412-0.1531 ( 6174 PWs) bands (ev): -53.8088 -53.8088 -53.8084 -53.8084 -28.1270 -28.1270 -28.1222 -28.1222 -20.4959 -20.4959 -20.4759 -20.4759 -20.3704 -20.3704 -20.3553 -20.3553 -6.8511 -6.8511 -6.7077 -6.7077 -4.5327 -4.5327 -3.7291 -3.7291 -2.5536 -2.5536 -2.4710 -2.4710 2.6258 2.6258 2.9941 2.9941 3.1903 3.1903 3.2547 3.2547 3.5295 3.5295 3.8640 3.8640 4.1568 4.1568 4.9838 4.9838 5.1190 5.1190 5.2420 5.2420 6.0969 6.0969 6.3953 6.3953 6.5128 6.5128 6.6550 6.6550 6.9638 6.9638 7.0529 7.0529 10.7734 10.7734 10.9455 10.9455 11.0926 11.0926 11.2579 11.2579 11.5964 11.5964 11.7800 11.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2824-0.0366 ( 6167 PWs) bands (ev): -53.8087 -53.8087 -53.8085 -53.8085 -28.1264 -28.1264 -28.1233 -28.1233 -20.4939 -20.4939 -20.4783 -20.4783 -20.3683 -20.3683 -20.3618 -20.3618 -6.7249 -6.7249 -6.5822 -6.5822 -4.2570 -4.2570 -3.9490 -3.9490 -3.0217 -3.0217 -2.9173 -2.9173 2.7538 2.7538 3.2977 3.2977 3.4187 3.4187 3.7839 3.7839 4.1331 4.1331 4.3671 4.3671 4.4778 4.4778 4.6750 4.6750 5.1302 5.1302 5.4456 5.4456 5.7265 5.7265 6.0139 6.0139 6.4457 6.4457 6.5895 6.5895 6.8426 6.8426 7.0297 7.0297 9.5315 9.5315 9.7250 9.7250 10.9596 10.9596 11.0530 11.0530 11.0991 11.0991 11.6022 11.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2824 0.0982 ( 6166 PWs) bands (ev): -53.8087 -53.8087 -53.8085 -53.8085 -28.1263 -28.1263 -28.1233 -28.1233 -20.4938 -20.4938 -20.4783 -20.4783 -20.3683 -20.3683 -20.3619 -20.3619 -6.7245 -6.7245 -6.5821 -6.5821 -4.2610 -4.2610 -3.9463 -3.9463 -3.0297 -3.0297 -2.9087 -2.9087 2.7670 2.7670 3.3168 3.3168 3.4362 3.4362 3.8513 3.8513 4.1683 4.1683 4.3597 4.3597 4.4402 4.4402 4.5308 4.5308 5.0157 5.0157 5.2483 5.2483 5.8885 5.8885 6.0389 6.0389 6.5222 6.5222 6.7341 6.7341 6.8999 6.8999 7.0215 7.0215 9.5040 9.5040 9.7606 9.7606 10.8974 10.8974 10.9796 10.9796 11.2110 11.2110 11.5826 11.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2824-0.1713 ( 6166 PWs) bands (ev): -53.8087 -53.8087 -53.8085 -53.8085 -28.1264 -28.1264 -28.1233 -28.1233 -20.4938 -20.4938 -20.4783 -20.4783 -20.3683 -20.3683 -20.3619 -20.3619 -6.7189 -6.7189 -6.5883 -6.5883 -4.2581 -4.2581 -3.9506 -3.9506 -3.0141 -3.0141 -2.9222 -2.9222 2.8403 2.8403 3.2041 3.2041 3.4676 3.4676 3.8429 3.8429 4.0520 4.0520 4.3507 4.3507 4.5017 4.5017 4.6202 4.6202 4.9830 4.9830 5.3503 5.3503 5.8019 5.8019 6.0731 6.0731 6.5389 6.5389 6.6523 6.6523 6.8714 6.8714 7.0888 7.0888 9.5718 9.5718 9.6941 9.6941 10.9265 10.9265 10.9786 10.9786 11.1268 11.1268 11.6551 11.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 6167 PWs) bands (ev): -53.8074 -53.8074 -53.8072 -53.8072 -28.1325 -28.1325 -28.1304 -28.1304 -20.5253 -20.5253 -20.5167 -20.5167 -20.3629 -20.3629 -20.3555 -20.3555 -6.7456 -6.7456 -6.6818 -6.6818 -4.2742 -4.2742 -3.8790 -3.8790 -2.0894 -2.0894 -2.0834 -2.0834 2.3882 2.3882 2.4417 2.4417 2.5692 2.5692 2.9244 2.9244 3.7713 3.7713 3.8278 3.8278 4.3957 4.3957 4.6673 4.6673 4.9282 4.9282 5.2628 5.2628 5.8433 5.8433 5.8991 5.8991 6.0055 6.0055 6.1350 6.1350 6.9352 6.9352 6.9635 6.9635 11.2972 11.2972 11.4249 11.4249 11.7222 11.7222 11.9701 11.9701 12.0337 12.0337 12.2333 12.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1348 ( 6167 PWs) bands (ev): -53.8074 -53.8074 -53.8072 -53.8072 -28.1325 -28.1325 -28.1304 -28.1304 -20.5253 -20.5253 -20.5167 -20.5167 -20.3629 -20.3629 -20.3555 -20.3555 -6.7472 -6.7472 -6.6801 -6.6801 -4.2747 -4.2747 -3.8783 -3.8783 -2.0903 -2.0903 -2.0825 -2.0825 2.3216 2.3216 2.5127 2.5127 2.6549 2.6549 2.7926 2.7926 3.7057 3.7057 3.9319 3.9319 4.4048 4.4048 4.7244 4.7244 4.9083 4.9083 5.2649 5.2649 5.8273 5.8273 5.9142 5.9142 5.9972 5.9972 6.0846 6.0846 6.9473 6.9473 6.9632 6.9632 11.3153 11.3153 11.4414 11.4414 11.7423 11.7423 11.8907 11.8907 12.0952 12.0952 12.1489 12.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1412-0.0183 ( 6169 PWs) bands (ev): -53.8074 -53.8074 -53.8072 -53.8072 -28.1325 -28.1325 -28.1307 -28.1307 -20.5249 -20.5249 -20.5170 -20.5170 -20.3637 -20.3637 -20.3577 -20.3577 -6.6799 -6.6799 -6.6189 -6.6189 -4.1829 -4.1829 -3.8492 -3.8492 -2.4540 -2.4540 -2.4167 -2.4167 2.5107 2.5107 2.7607 2.7607 3.0408 3.0408 3.3331 3.3331 3.5484 3.5484 3.7018 3.7018 4.4109 4.4109 4.7463 4.7463 4.8972 4.8972 5.0512 5.0512 5.7494 5.7494 5.8319 5.8319 6.2498 6.2498 6.4200 6.4200 6.8437 6.8437 6.8838 6.8838 10.9048 10.9048 11.0711 11.0711 11.4384 11.4384 11.5565 11.5565 11.7907 11.7907 11.8748 11.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1412 0.1165 ( 6155 PWs) bands (ev): -53.8074 -53.8074 -53.8072 -53.8072 -28.1324 -28.1324 -28.1306 -28.1306 -20.5249 -20.5249 -20.5170 -20.5170 -20.3636 -20.3636 -20.3577 -20.3577 -6.6808 -6.6808 -6.6179 -6.6179 -4.1829 -4.1829 -3.8488 -3.8488 -2.4491 -2.4491 -2.4211 -2.4211 2.4723 2.4723 2.7261 2.7261 3.0221 3.0221 3.2975 3.2975 3.6903 3.6903 3.8567 3.8567 4.3024 4.3024 4.7005 4.7005 4.8678 4.8678 4.9903 4.9903 5.8552 5.8552 5.9211 5.9211 6.2519 6.2519 6.3961 6.3961 6.7537 6.7537 6.8278 6.8278 11.0796 11.0796 11.2082 11.2082 11.3872 11.3872 11.5208 11.5208 11.7578 11.7578 11.8766 11.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1412-0.1531 ( 6167 PWs) bands (ev): -53.8074 -53.8074 -53.8072 -53.8072 -28.1325 -28.1325 -28.1306 -28.1306 -20.5249 -20.5249 -20.5170 -20.5170 -20.3637 -20.3637 -20.3577 -20.3577 -6.6814 -6.6814 -6.6172 -6.6172 -4.1830 -4.1830 -3.8488 -3.8488 -2.4535 -2.4535 -2.4172 -2.4172 2.4839 2.4839 2.7198 2.7198 3.0403 3.0403 3.2511 3.2511 3.7535 3.7535 3.9026 3.9026 4.1527 4.1527 4.7438 4.7438 4.8689 4.8689 5.0488 5.0488 5.7777 5.7777 5.8682 5.8682 6.2801 6.2801 6.4217 6.4217 6.7962 6.7962 6.8469 6.8469 10.8953 10.8953 11.0510 11.0510 11.4534 11.4534 11.5613 11.5613 11.7323 11.7323 11.8925 11.8925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2824-0.0366 ( 6131 PWs) bands (ev): -53.8073 -53.8073 -53.8072 -53.8072 -28.1324 -28.1324 -28.1310 -28.1310 -20.5242 -20.5242 -20.5176 -20.5176 -20.3642 -20.3642 -20.3616 -20.3616 -6.5613 -6.5613 -6.5068 -6.5068 -3.9869 -3.9869 -3.8475 -3.8475 -2.9352 -2.9352 -2.8912 -2.8912 2.4065 2.4065 2.5962 2.5962 3.5111 3.5111 3.6482 3.6482 4.2442 4.2442 4.4346 4.4346 4.5070 4.5070 4.5913 4.5913 4.9490 4.9490 5.0710 5.0710 5.6854 5.6854 5.9183 5.9183 6.1047 6.1047 6.3296 6.3296 6.8261 6.8261 6.8876 6.8876 9.6460 9.6460 9.7328 9.7328 10.9955 10.9955 11.3549 11.3549 11.6642 11.6642 11.8292 11.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2824 0.0982 ( 6129 PWs) bands (ev): -53.8073 -53.8073 -53.8072 -53.8072 -28.1323 -28.1323 -28.1310 -28.1310 -20.5242 -20.5242 -20.5176 -20.5176 -20.3642 -20.3642 -20.3616 -20.3616 -6.5613 -6.5613 -6.5069 -6.5069 -3.9867 -3.9867 -3.8468 -3.8468 -2.9296 -2.9296 -2.8965 -2.8965 2.3485 2.3485 2.5266 2.5266 3.6462 3.6462 3.7617 3.7617 4.3652 4.3652 4.4697 4.4697 4.5432 4.5432 4.6519 4.6519 4.7252 4.7252 4.8385 4.8385 5.8100 5.8100 5.8934 5.8934 6.1381 6.1381 6.3428 6.3428 6.7419 6.7419 6.8279 6.8279 9.6393 9.6393 9.7594 9.7594 11.0985 11.0985 11.4576 11.4576 11.6886 11.6886 11.8506 11.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2824-0.1713 ( 6129 PWs) bands (ev): -53.8073 -53.8073 -53.8072 -53.8072 -28.1323 -28.1323 -28.1310 -28.1310 -20.5242 -20.5242 -20.5176 -20.5176 -20.3642 -20.3642 -20.3616 -20.3616 -6.5619 -6.5619 -6.5063 -6.5063 -3.9862 -3.9862 -3.8474 -3.8474 -2.9345 -2.9345 -2.8918 -2.8918 2.3729 2.3729 2.4875 2.4875 3.7043 3.7043 3.8774 3.8774 4.1914 4.1914 4.4015 4.4015 4.4927 4.4927 4.6120 4.6120 4.7704 4.7704 4.9569 4.9569 5.7549 5.7549 5.8805 5.8805 6.1908 6.1908 6.4195 6.4195 6.7178 6.7178 6.8186 6.8186 9.6799 9.6799 9.7129 9.7129 10.9986 10.9986 11.3725 11.3725 11.6033 11.6033 11.8985 11.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1293 ev ! total energy = -376.64417736 Ry Harris-Foulkes estimate = -376.64417737 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.97703011 Ry hartree contribution = 77.40845405 Ry xc contribution = -113.88493532 Ry ewald contribution = -231.19066598 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HfS3.save init_run : 2.68s CPU 2.78s WALL ( 1 calls) electrons : 82.21s CPU 83.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.20s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 69.20s CPU 70.05s WALL ( 11 calls) sum_band : 11.58s CPU 11.67s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.46s CPU 1.48s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.31s WALL ( 736 calls) cegterg : 64.42s CPU 65.14s WALL ( 352 calls) Called by sum_band: sum_band:bec : 3.21s CPU 3.19s WALL ( 352 calls) addusdens : 0.83s CPU 0.84s WALL ( 11 calls) Called by *egterg: h_psi : 39.76s CPU 40.32s WALL ( 1553 calls) s_psi : 6.07s CPU 6.02s WALL ( 1553 calls) g_psi : 0.05s CPU 0.09s WALL ( 1169 calls) cdiaghg : 13.60s CPU 13.81s WALL ( 1489 calls) cegterg:over : 2.39s CPU 2.34s WALL ( 1169 calls) cegterg:upda : 1.96s CPU 1.96s WALL ( 1169 calls) cegterg:last : 0.65s CPU 0.66s WALL ( 352 calls) cdiaghg:chol : 0.81s CPU 0.81s WALL ( 1489 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 1489 calls) cdiaghg:para : 0.87s CPU 0.92s WALL ( 2978 calls) Called by h_psi: h_psi:vloc : 30.66s CPU 31.10s WALL ( 1553 calls) h_psi:vnl : 8.95s CPU 9.05s WALL ( 1553 calls) add_vuspsi : 5.10s CPU 5.09s WALL ( 1553 calls) General routines calbec : 5.25s CPU 5.39s WALL ( 1905 calls) fft : 0.08s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 34.22s CPU 34.65s WALL ( 330788 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 10.95s CPU 11.26s WALL ( 331211 calls) PWSCF : 1m29.06s CPU 1m31.94s WALL This run was terminated on: 18:58: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=