Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:35 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) 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 4.6 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 = 7.37E-04, avg # of iterations = 1.6 total cpu time spent up to now is 17.7 secs total energy = -376.23917920 Ry Harris-Foulkes estimate = -376.52076230 Ry estimated scf accuracy < 0.44055006 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 4.1 total cpu time spent up to now is 27.4 secs total energy = -375.98747628 Ry Harris-Foulkes estimate = -376.62506083 Ry estimated scf accuracy < 1.86887663 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 4.2 total cpu time spent up to now is 36.4 secs total energy = -376.31825839 Ry Harris-Foulkes estimate = -376.53234073 Ry estimated scf accuracy < 0.83305368 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 2.6 total cpu time spent up to now is 43.0 secs total energy = -376.40237371 Ry Harris-Foulkes estimate = -376.41254562 Ry estimated scf accuracy < 0.03383545 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 4.9 total cpu time spent up to now is 51.5 secs total energy = -376.40635797 Ry Harris-Foulkes estimate = -376.40817906 Ry estimated scf accuracy < 0.00639128 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.2 total cpu time spent up to now is 59.3 secs total energy = -376.40734343 Ry Harris-Foulkes estimate = -376.40746803 Ry estimated scf accuracy < 0.00028282 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 4.6 total cpu time spent up to now is 67.9 secs total energy = -376.40744202 Ry Harris-Foulkes estimate = -376.40747557 Ry estimated scf accuracy < 0.00008994 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 74.5 secs total energy = -376.40745579 Ry Harris-Foulkes estimate = -376.40746035 Ry estimated scf accuracy < 0.00001335 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.2 total cpu time spent up to now is 81.1 secs total energy = -376.40745734 Ry Harris-Foulkes estimate = -376.40745780 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.8 total cpu time spent up to now is 88.6 secs total energy = -376.40745770 Ry Harris-Foulkes estimate = -376.40745773 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 95.9 secs total energy = -376.40745771 Ry Harris-Foulkes estimate = -376.40745772 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-11, avg # of iterations = 2.9 total cpu time spent up to now is 102.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6171 PWs) bands (ev): -53.8908 -53.8908 -53.8888 -53.8888 -28.2051 -28.2051 -28.1919 -28.1919 -20.5515 -20.5515 -20.4908 -20.4908 -20.4532 -20.4532 -20.4406 -20.4406 -6.7753 -6.7753 -6.0452 -6.0452 -5.0812 -5.0812 -3.7013 -3.7013 -2.8993 -2.8993 -1.7277 -1.7277 2.3325 2.3325 2.4861 2.4861 3.2300 3.2300 3.2600 3.2600 3.8690 3.8690 4.4509 4.4509 4.6020 4.6020 4.9598 4.9598 5.7327 5.7327 6.3080 6.3080 6.8558 6.8558 7.2407 7.2407 7.3308 7.3308 7.5227 7.5227 8.2938 8.2938 8.9966 8.9966 9.2884 9.2884 9.6410 9.6410 10.5763 10.5763 10.7127 10.7127 11.3183 11.3183 11.7059 11.7059 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 0.0017 0.0017 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): -53.8908 -53.8908 -53.8888 -53.8888 -28.2052 -28.2052 -28.1919 -28.1919 -20.5514 -20.5514 -20.4909 -20.4909 -20.4534 -20.4534 -20.4406 -20.4406 -6.6948 -6.6948 -6.2175 -6.2175 -4.9579 -4.9579 -3.7118 -3.7118 -2.8979 -2.8979 -1.7531 -1.7531 2.3165 2.3165 2.5731 2.5731 2.8621 2.8621 3.1936 3.1936 4.1869 4.1869 4.5384 4.5384 4.7721 4.7721 5.1376 5.1376 5.9058 5.9058 6.0879 6.0879 6.3874 6.3874 7.2331 7.2331 7.3328 7.3328 7.4961 7.4961 8.4974 8.4974 8.7975 8.7975 9.0486 9.0486 9.7782 9.7782 10.7435 10.7435 10.8997 10.8997 11.1215 11.1215 11.6580 11.6580 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 0.9997 0.9997 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): -53.8908 -53.8908 -53.8889 -53.8889 -28.2049 -28.2049 -28.1924 -28.1924 -20.5510 -20.5510 -20.4933 -20.4933 -20.4526 -20.4526 -20.4424 -20.4424 -6.6551 -6.6551 -6.0006 -6.0006 -4.9610 -4.9610 -3.8075 -3.8075 -3.1808 -3.1808 -2.0904 -2.0904 2.4365 2.4365 2.9476 2.9476 3.4008 3.4008 3.8328 3.8328 4.0615 4.0615 4.5149 4.5149 4.6364 4.6364 4.9566 4.9566 5.7733 5.7733 6.0241 6.0241 6.5103 6.5103 6.9067 6.9067 7.1978 7.1978 7.6382 7.6382 8.3177 8.3177 8.9092 8.9092 9.2238 9.2238 9.7057 9.7057 10.1288 10.1288 10.6478 10.6478 10.9209 10.9209 11.2392 11.2392 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 0.5159 0.5159 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): -53.8908 -53.8908 -53.8889 -53.8889 -28.2050 -28.2050 -28.1924 -28.1924 -20.5511 -20.5511 -20.4934 -20.4934 -20.4526 -20.4526 -20.4424 -20.4424 -6.5870 -6.5870 -6.1399 -6.1399 -4.8538 -4.8538 -3.8302 -3.8302 -3.1858 -3.1858 -2.0954 -2.0954 2.5088 2.5088 2.8685 2.8685 3.2736 3.2736 3.6518 3.6518 4.0133 4.0133 4.5509 4.5509 4.8529 4.8529 5.3037 5.3037 5.9060 5.9060 6.1907 6.1907 6.5258 6.5258 6.6442 6.6442 6.9938 6.9938 7.4668 7.4668 8.3126 8.3126 8.7846 8.7846 9.2023 9.2023 9.5886 9.5886 10.2834 10.2834 10.6714 10.6714 10.9150 10.9150 11.3686 11.3686 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 0.9999 0.9999 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): -53.8908 -53.8908 -53.8889 -53.8889 -28.2049 -28.2049 -28.1924 -28.1924 -20.5510 -20.5510 -20.4935 -20.4935 -20.4526 -20.4526 -20.4424 -20.4424 -6.5803 -6.5803 -6.1421 -6.1421 -4.8859 -4.8859 -3.8184 -3.8184 -3.1202 -3.1202 -2.1465 -2.1465 2.2180 2.2180 3.0371 3.0371 3.3987 3.3987 3.8300 3.8300 4.0979 4.0979 4.6353 4.6353 4.7432 4.7432 5.2843 5.2843 5.7731 5.7731 5.9312 5.9312 6.4060 6.4060 6.7309 6.7309 7.0174 7.0174 7.4691 7.4691 8.5081 8.5081 8.7369 8.7369 9.0779 9.0779 9.7492 9.7492 10.2089 10.2089 10.7930 10.7930 11.0271 11.0271 11.6486 11.6486 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): -53.8907 -53.8907 -53.8889 -53.8889 -28.2046 -28.2046 -28.1933 -28.1933 -20.5502 -20.5502 -20.4975 -20.4975 -20.4507 -20.4507 -20.4460 -20.4460 -6.3882 -6.3882 -5.9772 -5.9772 -4.6834 -4.6834 -4.0589 -4.0589 -3.5916 -3.5916 -2.6122 -2.6122 2.7357 2.7357 3.4395 3.4395 3.9091 3.9091 4.0382 4.0382 4.6330 4.6330 4.6497 4.6497 4.9313 4.9313 5.2756 5.2756 5.4240 5.4240 5.8748 5.8748 5.9928 5.9928 6.4727 6.4727 7.5561 7.5561 7.6827 7.6827 8.3741 8.3741 8.7671 8.7671 8.8364 8.8364 9.1508 9.1508 9.7014 9.7014 10.0546 10.0546 10.4530 10.4530 10.7571 10.7571 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 0.9955 0.9955 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): -53.8907 -53.8907 -53.8889 -53.8889 -28.2046 -28.2046 -28.1933 -28.1933 -20.5503 -20.5503 -20.4975 -20.4975 -20.4506 -20.4506 -20.4460 -20.4460 -6.3431 -6.3431 -6.0421 -6.0421 -4.6682 -4.6682 -4.0837 -4.0837 -3.5308 -3.5308 -2.6357 -2.6357 2.8393 2.8393 3.1422 3.1422 3.6326 3.6326 4.3757 4.3757 4.6325 4.6325 4.6452 4.6452 4.8989 4.8989 5.2444 5.2444 5.7889 5.7889 5.9423 5.9423 6.4286 6.4286 6.6599 6.6599 6.8914 6.8914 7.3579 7.3579 8.2702 8.2702 8.6497 8.6497 8.9254 8.9254 9.0483 9.0483 9.6757 9.6757 9.9328 9.9328 10.7162 10.7162 11.0435 11.0435 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 0.2449 0.2449 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): -53.8907 -53.8907 -53.8889 -53.8889 -28.2046 -28.2046 -28.1933 -28.1933 -20.5503 -20.5503 -20.4976 -20.4976 -20.4507 -20.4507 -20.4460 -20.4460 -6.3439 -6.3439 -6.0309 -6.0309 -4.7367 -4.7367 -4.0323 -4.0323 -3.4800 -3.4800 -2.6796 -2.6796 2.5256 2.5256 3.5133 3.5133 3.7194 3.7194 4.5015 4.5015 4.6255 4.6255 4.6992 4.6992 4.8242 4.8242 5.2125 5.2125 5.5435 5.5435 5.9361 5.9361 6.1746 6.1746 6.6909 6.6909 7.0721 7.0721 7.3451 7.3451 8.3836 8.3836 8.6342 8.6342 8.8102 8.8102 9.1946 9.1946 9.6172 9.6172 9.9910 9.9910 10.6695 10.6695 11.0959 11.0959 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 0.9993 0.9993 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): -53.8900 -53.8900 -53.8882 -53.8882 -28.2085 -28.2085 -28.1963 -28.1963 -20.5522 -20.5522 -20.4992 -20.4992 -20.4690 -20.4690 -20.4544 -20.4544 -6.6548 -6.6548 -6.0002 -6.0002 -4.9966 -4.9966 -3.6984 -3.6984 -2.8125 -2.8125 -1.7358 -1.7358 2.3951 2.3951 2.5749 2.5749 3.2795 3.2795 3.3170 3.3170 3.8748 3.8748 4.3475 4.3475 4.5278 4.5278 5.0027 5.0027 5.1156 5.1156 6.2182 6.2182 6.3872 6.3872 6.8635 6.8635 6.9803 6.9803 7.1825 7.1825 8.5347 8.5347 8.5619 8.5619 9.3596 9.3596 9.9077 9.9077 10.9306 10.9306 11.0937 11.0937 11.1884 11.1884 11.7552 11.7552 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): -53.8900 -53.8900 -53.8882 -53.8882 -28.2085 -28.2085 -28.1962 -28.1962 -20.5521 -20.5521 -20.4992 -20.4992 -20.4690 -20.4690 -20.4544 -20.4544 -6.5932 -6.5932 -6.1249 -6.1249 -4.9138 -4.9138 -3.7023 -3.7023 -2.8154 -2.8154 -1.7510 -1.7510 2.4425 2.4425 2.6485 2.6485 2.9250 2.9250 3.2841 3.2841 4.2042 4.2042 4.3440 4.3440 4.5358 4.5358 4.9834 4.9834 5.3023 5.3023 6.1387 6.1387 6.2604 6.2604 6.6341 6.6341 7.0523 7.0523 7.1766 7.1766 8.4951 8.4951 8.9168 8.9168 9.3487 9.3487 9.9884 9.9884 10.7236 10.7236 10.8707 10.8707 11.2113 11.2113 11.5890 11.5890 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 0.3788 0.3788 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): -53.8900 -53.8900 -53.8882 -53.8882 -28.2083 -28.2083 -28.1967 -28.1967 -20.5519 -20.5519 -20.5004 -20.5004 -20.4697 -20.4697 -20.4557 -20.4557 -6.5390 -6.5390 -5.9512 -5.9512 -4.8772 -4.8772 -3.7911 -3.7911 -3.0942 -3.0942 -2.0926 -2.0926 2.5235 2.5235 3.0304 3.0304 3.4320 3.4320 3.7540 3.7540 4.1475 4.1475 4.3249 4.3249 4.5115 4.5115 5.0242 5.0242 5.2348 5.2348 5.8622 5.8622 6.1322 6.1322 6.8738 6.8738 6.9405 6.9405 7.0669 7.0669 8.3665 8.3665 8.4600 8.4600 9.5205 9.5205 9.8609 9.8609 10.3339 10.3339 10.8802 10.8802 11.0395 11.0395 11.5060 11.5060 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): -53.8900 -53.8900 -53.8882 -53.8882 -28.2083 -28.2083 -28.1967 -28.1967 -20.5519 -20.5519 -20.5004 -20.5004 -20.4697 -20.4697 -20.4558 -20.4558 -6.4874 -6.4874 -6.0510 -6.0510 -4.8070 -4.8070 -3.8002 -3.8002 -3.1030 -3.1030 -2.0962 -2.0962 2.7128 2.7128 2.8650 2.8650 3.3088 3.3088 3.6588 3.6588 4.1158 4.1158 4.3682 4.3682 4.6036 4.6036 5.1865 5.1865 5.3110 5.3110 5.9188 5.9188 6.1459 6.1459 6.5638 6.5638 6.8419 6.8419 7.1022 7.1022 8.4624 8.4624 8.6805 8.6805 9.5701 9.5701 9.9448 9.9448 10.4404 10.4404 10.6119 10.6119 10.7916 10.7916 11.5434 11.5434 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): -53.8899 -53.8899 -53.8882 -53.8882 -28.2082 -28.2082 -28.1967 -28.1967 -20.5518 -20.5518 -20.5004 -20.5004 -20.4697 -20.4697 -20.4557 -20.4557 -6.4823 -6.4823 -6.0533 -6.0533 -4.8272 -4.8272 -3.7965 -3.7965 -3.0531 -3.0531 -2.1329 -2.1329 2.4174 2.4174 3.0525 3.0525 3.4291 3.4291 3.8089 3.8089 4.1941 4.1941 4.3371 4.3371 4.5584 4.5584 4.9851 4.9851 5.4222 5.4222 5.8163 5.8163 6.2411 6.2411 6.3591 6.3591 6.8960 6.8960 7.1559 7.1559 8.3709 8.3709 8.8424 8.8424 9.4859 9.4859 9.9486 9.9486 10.3533 10.3533 10.6345 10.6345 10.8887 10.8887 11.3433 11.3433 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 0.9931 0.9931 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): -53.8899 -53.8899 -53.8882 -53.8882 -28.2080 -28.2080 -28.1975 -28.1975 -20.5515 -20.5515 -20.5025 -20.5025 -20.4711 -20.4711 -20.4577 -20.4577 -6.2852 -6.2852 -5.9108 -5.9108 -4.6054 -4.6054 -4.0184 -4.0184 -3.5094 -3.5094 -2.6055 -2.6055 2.8543 2.8543 3.4812 3.4812 3.8061 3.8061 4.0487 4.0487 4.2873 4.2873 4.6382 4.6382 4.7503 4.7503 4.9204 4.9204 5.4458 5.4458 5.6661 5.6661 6.1701 6.1701 6.3203 6.3203 6.9191 6.9191 7.3691 7.3691 8.1150 8.1150 8.3937 8.3937 9.1068 9.1068 9.4577 9.4577 9.9105 9.9105 10.1017 10.1017 10.5813 10.5813 11.2256 11.2256 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): -53.8899 -53.8899 -53.8882 -53.8882 -28.2079 -28.2079 -28.1975 -28.1975 -20.5515 -20.5515 -20.5025 -20.5025 -20.4711 -20.4711 -20.4576 -20.4576 -6.2520 -6.2520 -5.9572 -5.9572 -4.5954 -4.5954 -4.0369 -4.0369 -3.4631 -3.4631 -2.6277 -2.6277 3.0029 3.0029 3.2842 3.2842 3.6245 3.6245 4.1401 4.1401 4.4488 4.4488 4.5892 4.5892 4.7035 4.7035 4.9241 4.9241 5.4504 5.4504 5.7428 5.7428 6.2610 6.2610 6.4228 6.4228 6.7194 6.7194 7.1709 7.1709 8.3113 8.3113 8.5928 8.5928 9.1655 9.1655 9.3516 9.3516 9.9935 9.9935 10.1566 10.1566 10.4411 10.4411 10.9785 10.9785 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): -53.8899 -53.8899 -53.8882 -53.8882 -28.2080 -28.2080 -28.1975 -28.1975 -20.5515 -20.5515 -20.5025 -20.5025 -20.4711 -20.4711 -20.4577 -20.4577 -6.2523 -6.2523 -5.9498 -5.9498 -4.6415 -4.6415 -4.0080 -4.0080 -3.4198 -3.4198 -2.6604 -2.6604 2.7333 2.7333 3.5778 3.5778 3.7130 3.7130 4.2384 4.2384 4.3650 4.3650 4.6344 4.6344 4.7757 4.7757 4.8826 4.8826 5.1534 5.1534 5.8528 5.8528 6.2205 6.2205 6.3508 6.3508 6.6872 6.6872 7.3293 7.3293 8.2116 8.2116 8.6407 8.6407 9.0913 9.0913 9.5153 9.5153 9.9045 9.9045 10.1078 10.1078 10.6121 10.6121 10.8471 10.8471 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): -53.8881 -53.8881 -53.8868 -53.8868 -28.2155 -28.2155 -28.2065 -28.2065 -20.5730 -20.5730 -20.5419 -20.5419 -20.4833 -20.4833 -20.4611 -20.4611 -6.3648 -6.3648 -5.9218 -5.9218 -4.7474 -4.7474 -3.7454 -3.7454 -2.5713 -2.5713 -1.7931 -1.7931 2.5713 2.5713 2.7141 2.7141 3.0618 3.0618 3.4198 3.4198 3.9950 3.9950 4.1371 4.1371 4.3924 4.3924 4.7206 4.7206 4.9159 4.9159 5.5975 5.5975 5.6600 5.6600 6.1445 6.1445 6.5248 6.5248 6.5744 6.5744 8.1480 8.1480 8.4908 8.4908 10.0143 10.0143 10.3633 10.3633 10.8060 10.8060 11.3931 11.3931 11.4956 11.4956 11.7672 11.7672 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): -53.8881 -53.8881 -53.8868 -53.8868 -28.2153 -28.2153 -28.2065 -28.2065 -20.5729 -20.5729 -20.5419 -20.5419 -20.4832 -20.4832 -20.4611 -20.4611 -6.3454 -6.3454 -5.9529 -5.9529 -4.7331 -4.7331 -3.7453 -3.7453 -2.5764 -2.5764 -1.7909 -1.7909 2.6256 2.6256 2.6947 2.6947 3.1770 3.1770 3.5536 3.5536 3.6287 3.6287 4.1091 4.1091 4.4112 4.4112 4.5541 4.5541 4.9142 4.9142 5.6951 5.6951 5.8322 5.8322 6.0905 6.0905 6.4797 6.4797 6.7891 6.7891 8.0208 8.0208 8.7577 8.7577 9.7974 9.7974 10.4495 10.4495 10.6210 10.6210 11.1737 11.1737 11.5258 11.5258 11.6760 11.6760 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): -53.8881 -53.8881 -53.8868 -53.8868 -28.2153 -28.2153 -28.2069 -28.2069 -20.5728 -20.5728 -20.5425 -20.5425 -20.4836 -20.4836 -20.4632 -20.4632 -6.2616 -6.2616 -5.8626 -5.8626 -4.6345 -4.6345 -3.7907 -3.7907 -2.8572 -2.8572 -2.1346 -2.1346 2.7087 2.7087 2.9933 2.9933 3.3835 3.3835 3.5016 3.5016 4.1562 4.1562 4.2309 4.2309 4.3979 4.3979 4.6551 4.6551 5.0235 5.0235 5.3399 5.3399 5.8032 5.8032 6.0539 6.0539 6.4903 6.4903 6.6988 6.6988 7.9592 7.9592 8.3580 8.3580 9.9294 9.9294 10.3497 10.3497 10.7659 10.7659 10.8461 10.8461 11.0978 11.0978 11.4480 11.4480 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): -53.8880 -53.8880 -53.8868 -53.8868 -28.2153 -28.2153 -28.2068 -28.2068 -20.5728 -20.5728 -20.5424 -20.5424 -20.4836 -20.4836 -20.4632 -20.4632 -6.2459 -6.2459 -5.8868 -5.8868 -4.6232 -4.6232 -3.7899 -3.7899 -2.8627 -2.8627 -2.1347 -2.1347 2.7871 2.7871 3.1315 3.1315 3.2232 3.2232 3.6502 3.6502 3.8568 3.8568 4.1289 4.1289 4.4750 4.4750 4.7567 4.7567 4.9728 4.9728 5.1439 5.1439 5.7225 5.7225 6.3756 6.3756 6.5913 6.5913 6.7075 6.7075 7.9059 7.9059 8.5934 8.5934 9.7441 9.7441 10.4419 10.4419 10.6077 10.6077 10.7568 10.7568 11.2392 11.2392 11.4570 11.4570 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): -53.8880 -53.8880 -53.8868 -53.8868 -28.2153 -28.2153 -28.2069 -28.2069 -20.5727 -20.5727 -20.5425 -20.5425 -20.4836 -20.4836 -20.4632 -20.4632 -6.2445 -6.2445 -5.8875 -5.8875 -4.6273 -4.6273 -3.7904 -3.7904 -2.8495 -2.8495 -2.1436 -2.1436 2.8379 2.8379 2.9654 2.9654 3.2421 3.2421 3.7772 3.7772 3.9553 3.9553 4.0974 4.0974 4.4437 4.4437 4.6450 4.6450 4.9661 4.9661 5.1243 5.1243 5.8612 5.8612 6.2986 6.2986 6.5745 6.5745 6.7967 6.7967 7.8133 7.8133 8.6241 8.6241 9.8480 9.8480 10.2243 10.2243 10.5524 10.5524 10.7572 10.7572 11.2073 11.2073 11.4507 11.4507 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): -53.8880 -53.8880 -53.8869 -53.8869 -28.2152 -28.2152 -28.2074 -28.2074 -20.5726 -20.5726 -20.5435 -20.5435 -20.4840 -20.4840 -20.4667 -20.4667 -6.0436 -6.0436 -5.7831 -5.7831 -4.3827 -4.3827 -3.9416 -3.9416 -3.2745 -3.2745 -2.6295 -2.6295 2.8918 2.8918 3.2211 3.2211 3.5485 3.5485 3.6536 3.6536 4.1387 4.1387 4.4376 4.4376 4.6392 4.6392 4.9144 4.9144 5.2086 5.2086 5.4578 5.4578 5.9463 5.9463 6.1800 6.1800 6.3295 6.3295 6.6074 6.6074 7.7730 7.7730 8.3428 8.3428 9.4976 9.4976 9.7327 9.7327 10.1183 10.1183 10.5193 10.5193 10.6949 10.6949 11.2086 11.2086 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): -53.8880 -53.8880 -53.8869 -53.8869 -28.2152 -28.2152 -28.2073 -28.2073 -20.5726 -20.5726 -20.5434 -20.5434 -20.4840 -20.4840 -20.4667 -20.4667 -6.0348 -6.0348 -5.7937 -5.7937 -4.3821 -4.3821 -3.9441 -3.9441 -3.2612 -3.2612 -2.6427 -2.6427 2.9362 2.9362 3.2735 3.2735 3.5249 3.5249 3.8361 3.8361 4.1040 4.1040 4.2602 4.2602 4.6878 4.6878 4.8235 4.8235 5.0104 5.0104 5.2707 5.2707 5.7696 5.7696 6.2657 6.2657 6.5907 6.5907 7.0030 7.0030 7.7361 7.7361 8.4870 8.4870 9.5635 9.5635 9.6007 9.6007 10.0535 10.0535 10.3607 10.3607 10.7014 10.7014 11.2905 11.2906 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): -53.8880 -53.8880 -53.8868 -53.8868 -28.2152 -28.2152 -28.2074 -28.2074 -20.5726 -20.5726 -20.5435 -20.5435 -20.4840 -20.4840 -20.4667 -20.4667 -6.0352 -6.0352 -5.7917 -5.7917 -4.3915 -4.3915 -3.9421 -3.9421 -3.2452 -3.2452 -2.6523 -2.6523 2.9363 2.9363 3.3008 3.3008 3.4034 3.4034 3.9577 3.9577 4.1578 4.1578 4.2792 4.2792 4.5630 4.5630 4.7381 4.7381 5.0476 5.0476 5.3559 5.3559 5.8179 5.8179 6.2562 6.2562 6.5712 6.5712 6.9674 6.9674 7.7459 7.7459 8.4762 8.4762 9.4406 9.4406 9.6814 9.6814 10.0837 10.0837 10.4355 10.4355 10.6000 10.6000 11.2760 11.2760 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2195 -28.2195 -28.2162 -28.2162 -20.5997 -20.5997 -20.5892 -20.5892 -20.4727 -20.4727 -20.4632 -20.4632 -6.0761 -6.0761 -5.9230 -5.9230 -4.3603 -4.3603 -3.9652 -3.9652 -2.2465 -2.2465 -1.9593 -1.9593 2.6691 2.6691 2.7207 2.7207 2.9882 2.9882 3.3336 3.3336 3.8005 3.8005 3.8884 3.8884 4.4048 4.4048 4.8250 4.8250 4.9609 4.9609 5.0988 5.0988 5.4964 5.4964 5.5283 5.5283 6.1802 6.1802 6.2375 6.2375 8.1992 8.1992 8.4313 8.4313 10.3568 10.3568 10.4484 10.4484 10.9466 10.9466 11.1277 11.1277 11.6548 11.6548 11.8781 11.8781 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2195 -28.2195 -28.2162 -28.2162 -20.5997 -20.5997 -20.5893 -20.5893 -20.4727 -20.4727 -20.4632 -20.4632 -6.0791 -6.0791 -5.9198 -5.9198 -4.3611 -4.3611 -3.9640 -3.9640 -2.2489 -2.2489 -1.9554 -1.9554 2.6035 2.6035 2.6600 2.6600 3.1203 3.1203 3.2107 3.2107 3.9049 3.9049 4.0308 4.0308 4.4162 4.4162 4.6792 4.6792 4.9949 4.9949 5.0829 5.0829 5.4462 5.4462 5.6550 5.6550 6.0668 6.0668 6.3225 6.3225 7.9936 7.9936 8.3711 8.3711 10.3369 10.3369 10.5522 10.5522 11.1806 11.1806 11.3662 11.3662 11.6749 11.6749 11.8298 11.8298 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2196 -28.2196 -28.2165 -28.2165 -20.5997 -20.5997 -20.5896 -20.5896 -20.4736 -20.4736 -20.4649 -20.4649 -5.9894 -5.9894 -5.8513 -5.8513 -4.2735 -4.2735 -3.9364 -3.9364 -2.5474 -2.5474 -2.2810 -2.2810 2.7562 2.7562 2.8965 2.8965 3.2120 3.2120 3.2800 3.2800 3.7960 3.7960 4.0568 4.0568 4.5174 4.5174 4.7273 4.7273 4.9559 4.9559 4.9699 4.9699 5.7629 5.7629 5.9237 5.9237 6.0880 6.0880 6.2271 6.2271 8.1146 8.1146 8.3635 8.3635 10.0560 10.0560 10.2017 10.2017 10.7280 10.7280 10.9467 10.9467 11.5447 11.5447 11.6987 11.6987 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2196 -28.2196 -28.2163 -28.2163 -20.5997 -20.5997 -20.5895 -20.5895 -20.4736 -20.4736 -20.4648 -20.4648 -5.9920 -5.9920 -5.8485 -5.8485 -4.2736 -4.2736 -3.9360 -3.9360 -2.5465 -2.5465 -2.2800 -2.2800 2.6148 2.6148 2.7482 2.7482 3.2912 3.2912 3.4966 3.4966 4.0165 4.0165 4.1807 4.1807 4.3164 4.3164 4.6377 4.6377 4.8139 4.8139 4.9914 4.9914 5.6562 5.6562 6.0325 6.0325 6.2448 6.2448 6.4042 6.4042 7.7074 7.7074 8.1076 8.1076 10.1508 10.1508 10.4432 10.4432 10.8846 10.8846 11.2765 11.2765 11.3734 11.3734 11.6116 11.6116 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2196 -28.2196 -28.2165 -28.2165 -20.5997 -20.5997 -20.5896 -20.5896 -20.4736 -20.4736 -20.4649 -20.4649 -5.9926 -5.9926 -5.8479 -5.8479 -4.2739 -4.2739 -3.9352 -3.9352 -2.5498 -2.5498 -2.2776 -2.2776 2.5703 2.5703 2.7680 2.7680 3.4537 3.4537 3.6295 3.6295 3.7889 3.7889 3.9266 3.9266 4.5229 4.5229 4.7124 4.7124 4.8131 4.8131 4.9433 4.9433 5.6322 5.6322 5.9469 5.9469 6.2117 6.2117 6.4099 6.4099 7.7882 7.7882 8.2123 8.2123 10.1631 10.1631 10.3926 10.3926 10.9559 10.9559 11.1569 11.1569 11.4225 11.4225 11.6141 11.6141 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2195 -28.2195 -28.2167 -28.2167 -20.5996 -20.5996 -20.5900 -20.5900 -20.4748 -20.4748 -20.4675 -20.4675 -5.8187 -5.8187 -5.7276 -5.7276 -4.0947 -4.0947 -3.9238 -3.9238 -2.9890 -2.9890 -2.7580 -2.7580 2.5751 2.5751 2.7932 2.7932 3.3346 3.3346 3.4281 3.4281 4.1884 4.1884 4.4000 4.4000 4.6463 4.6463 4.8311 4.8311 5.0878 5.0878 5.1629 5.1629 5.8403 5.8403 6.0606 6.0606 6.2600 6.2600 6.3244 6.3244 8.0446 8.0446 8.3547 8.3547 9.7715 9.7715 9.7975 9.7975 9.8788 9.8788 10.0839 10.0839 11.4307 11.4307 11.6104 11.6104 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2196 -28.2196 -28.2166 -28.2166 -20.5996 -20.5996 -20.5899 -20.5899 -20.4748 -20.4748 -20.4675 -20.4675 -5.8210 -5.8210 -5.7254 -5.7254 -4.0943 -4.0943 -3.9231 -3.9231 -2.9875 -2.9875 -2.7580 -2.7580 2.4638 2.4638 2.5789 2.5789 3.6341 3.6341 3.7099 3.7099 4.2087 4.2087 4.3749 4.3749 4.6158 4.6158 4.7581 4.7581 5.0000 5.0000 5.0742 5.0742 5.8394 5.8394 6.0666 6.0666 6.3442 6.3442 6.5197 6.5197 7.6774 7.6774 7.9934 7.9934 9.7363 9.7363 9.8593 9.8593 10.1972 10.1972 10.4092 10.4092 11.3170 11.3170 11.4873 11.4874 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): -53.8863 -53.8863 -53.8859 -53.8859 -28.2196 -28.2196 -28.2166 -28.2166 -20.5996 -20.5996 -20.5900 -20.5900 -20.4748 -20.4748 -20.4675 -20.4675 -5.8217 -5.8217 -5.7247 -5.7247 -4.0941 -4.0941 -3.9227 -3.9227 -2.9903 -2.9903 -2.7560 -2.7560 2.4295 2.4295 2.6034 2.6034 3.7176 3.7176 3.9036 3.9036 4.1055 4.1055 4.2856 4.2856 4.4033 4.4033 4.5936 4.5936 5.1431 5.1431 5.2541 5.2541 5.8157 5.8157 6.1017 6.1017 6.2961 6.2961 6.4913 6.4913 7.7171 7.7171 8.0261 8.0261 9.7353 9.7353 9.8411 9.8411 10.1162 10.1162 10.4634 10.4634 11.3763 11.3763 11.5960 11.5960 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 8.9100 ev ! total energy = -376.40745772 Ry Harris-Foulkes estimate = -376.40745772 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -89.03877766 Ry hartree contribution = 67.62534076 Ry xc contribution = -113.73451775 Ry ewald contribution = -241.25940006 Ry smearing contrib. (-TS) = -0.00010301 Ry convergence has been achieved in 12 iterations Writing output data file HfS3.save init_run : 2.50s CPU 2.60s WALL ( 1 calls) electrons : 97.00s CPU 98.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.21s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 81.76s CPU 82.65s WALL ( 13 calls) sum_band : 13.52s CPU 13.65s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.70s CPU 1.73s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.36s WALL ( 864 calls) cegterg : 76.15s CPU 76.83s WALL ( 416 calls) Called by sum_band: sum_band:bec : 3.71s CPU 3.71s WALL ( 416 calls) addusdens : 0.98s CPU 1.00s WALL ( 13 calls) Called by *egterg: h_psi : 46.74s CPU 47.33s WALL ( 1829 calls) s_psi : 7.08s CPU 7.02s WALL ( 1829 calls) g_psi : 0.08s CPU 0.11s WALL ( 1381 calls) cdiaghg : 16.05s CPU 16.26s WALL ( 1765 calls) cegterg:over : 2.79s CPU 2.73s WALL ( 1381 calls) cegterg:upda : 2.35s CPU 2.30s WALL ( 1381 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 416 calls) cdiaghg:chol : 0.95s CPU 0.95s WALL ( 1765 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 1765 calls) cdiaghg:para : 1.11s CPU 1.09s WALL ( 3530 calls) Called by h_psi: h_psi:vloc : 36.13s CPU 36.56s WALL ( 1829 calls) h_psi:vnl : 10.45s CPU 10.59s WALL ( 1829 calls) add_vuspsi : 5.90s CPU 5.92s WALL ( 1829 calls) General routines calbec : 6.26s CPU 6.40s WALL ( 2245 calls) fft : 0.12s CPU 0.12s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 40.24s CPU 40.67s WALL ( 387624 calls) interpolate : 0.05s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 13.00s CPU 13.27s WALL ( 388125 calls) PWSCF : 1m43.62s CPU 1m46.08s WALL This run was terminated on: 18:58:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=