Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 10 3094 3094 430 Max 39 39 11 3103 3103 441 Sum 2773 2773 745 222949 222949 31263 bravais-lattice index = 14 lattice parameter (alat) = 11.2231 a.u. unit-cell volume = 2307.0738 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.223083 celldm(2)= 1.000000 celldm(3)= 1.884492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.884492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.530647 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1768823), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1768823), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1768823), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1768823), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1768823), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1768823), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 222949 G-vectors FFT dimensions: ( 64, 64, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.67 Mb ( 796, 220) NL pseudopotentials 4.13 Mb ( 398, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3094) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.69 Mb ( 796, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 4.57 Mb ( 680, 2, 220) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 183.98828, renormalised to 184.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 83.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 31.4 secs total energy = -1610.15880861 Ry Harris-Foulkes estimate = -1625.37401843 Ry estimated scf accuracy < 18.05363535 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-03, avg # of iterations = 5.0 total cpu time spent up to now is 63.7 secs total energy = -1599.85386172 Ry Harris-Foulkes estimate = -1664.45659568 Ry estimated scf accuracy < 253.75115104 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-03, avg # of iterations = 4.3 total cpu time spent up to now is 90.7 secs total energy = -1621.96186000 Ry Harris-Foulkes estimate = -1623.10574708 Ry estimated scf accuracy < 21.13590917 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-03, avg # of iterations = 1.1 total cpu time spent up to now is 105.5 secs total energy = -1622.03258501 Ry Harris-Foulkes estimate = -1622.25443959 Ry estimated scf accuracy < 7.56641146 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 1.2 total cpu time spent up to now is 120.7 secs total energy = -1621.66513767 Ry Harris-Foulkes estimate = -1622.18414224 Ry estimated scf accuracy < 6.79093762 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 1.3 total cpu time spent up to now is 135.5 secs total energy = -1621.65752676 Ry Harris-Foulkes estimate = -1622.10435593 Ry estimated scf accuracy < 19.20014043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-03, avg # of iterations = 1.3 total cpu time spent up to now is 150.6 secs total energy = -1621.90182550 Ry Harris-Foulkes estimate = -1621.95240487 Ry estimated scf accuracy < 0.59747118 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 6.0 total cpu time spent up to now is 179.2 secs total energy = -1622.18555279 Ry Harris-Foulkes estimate = -1622.27799342 Ry estimated scf accuracy < 6.27027554 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 193.7 secs total energy = -1622.07952118 Ry Harris-Foulkes estimate = -1622.23041526 Ry estimated scf accuracy < 4.91132195 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 1.2 total cpu time spent up to now is 208.3 secs total energy = -1621.91623595 Ry Harris-Foulkes estimate = -1622.11442919 Ry estimated scf accuracy < 1.61821115 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 5.2 total cpu time spent up to now is 227.8 secs total energy = -1621.99998185 Ry Harris-Foulkes estimate = -1622.22725706 Ry estimated scf accuracy < 5.89515923 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 2.2 total cpu time spent up to now is 243.5 secs total energy = -1622.07383742 Ry Harris-Foulkes estimate = -1622.08019179 Ry estimated scf accuracy < 0.18370735 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 2.8 total cpu time spent up to now is 259.5 secs total energy = -1622.07779695 Ry Harris-Foulkes estimate = -1622.07916410 Ry estimated scf accuracy < 0.03014585 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 6.3 total cpu time spent up to now is 283.5 secs total energy = -1622.08334485 Ry Harris-Foulkes estimate = -1622.08328935 Ry estimated scf accuracy < 0.00323853 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 3.6 total cpu time spent up to now is 301.3 secs total energy = -1622.08279791 Ry Harris-Foulkes estimate = -1622.08416818 Ry estimated scf accuracy < 0.04907191 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 316.5 secs total energy = -1622.08339127 Ry Harris-Foulkes estimate = -1622.08338856 Ry estimated scf accuracy < 0.01082354 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 331.2 secs total energy = -1622.08276409 Ry Harris-Foulkes estimate = -1622.08351364 Ry estimated scf accuracy < 0.02019296 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.6 total cpu time spent up to now is 346.9 secs total energy = -1622.08313740 Ry Harris-Foulkes estimate = -1622.08324907 Ry estimated scf accuracy < 0.00241037 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 361.5 secs total energy = -1622.08312149 Ry Harris-Foulkes estimate = -1622.08330338 Ry estimated scf accuracy < 0.00498472 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 376.1 secs total energy = -1622.08320954 Ry Harris-Foulkes estimate = -1622.08321492 Ry estimated scf accuracy < 0.00004746 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 5.6 total cpu time spent up to now is 397.4 secs total energy = -1622.08321526 Ry Harris-Foulkes estimate = -1622.08321852 Ry estimated scf accuracy < 0.00001677 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-09, avg # of iterations = 3.3 total cpu time spent up to now is 415.4 secs total energy = -1622.08321677 Ry Harris-Foulkes estimate = -1622.08321761 Ry estimated scf accuracy < 0.00001623 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 430.3 secs total energy = -1622.08321727 Ry Harris-Foulkes estimate = -1622.08321730 Ry estimated scf accuracy < 0.00000032 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 5.0 total cpu time spent up to now is 454.7 secs total energy = -1622.08321733 Ry Harris-Foulkes estimate = -1622.08321738 Ry estimated scf accuracy < 0.00000033 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 472.2 secs total energy = -1622.08321723 Ry Harris-Foulkes estimate = -1622.08321748 Ry estimated scf accuracy < 0.00000648 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.4 total cpu time spent up to now is 487.3 secs total energy = -1622.08321734 Ry Harris-Foulkes estimate = -1622.08321738 Ry estimated scf accuracy < 0.00000112 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 502.0 secs total energy = -1622.08321734 Ry Harris-Foulkes estimate = -1622.08321738 Ry estimated scf accuracy < 0.00000158 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 517.1 secs total energy = -1622.08321736 Ry Harris-Foulkes estimate = -1622.08321736 Ry estimated scf accuracy < 0.00000005 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 4.3 total cpu time spent up to now is 535.3 secs total energy = -1622.08321736 Ry Harris-Foulkes estimate = -1622.08321737 Ry estimated scf accuracy < 0.00000026 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 1.0 total cpu time spent up to now is 549.9 secs total energy = -1622.08321736 Ry Harris-Foulkes estimate = -1622.08321737 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 564.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27757 PWs) bands (ev): -61.9420 -61.9420 -61.9417 -61.9417 -61.9414 -61.9414 -61.9378 -61.9378 -61.9237 -61.9237 -61.9208 -61.9208 -61.6208 -61.6208 -61.6188 -61.6188 -34.0087 -34.0087 -34.0074 -34.0074 -34.0011 -34.0011 -33.9996 -33.9996 -33.9777 -33.9777 -33.9773 -33.9773 -33.6973 -33.6973 -33.6972 -33.6972 -33.0635 -33.0635 -33.0632 -33.0632 -33.0501 -33.0501 -33.0498 -33.0498 -33.0104 -33.0104 -33.0102 -33.0102 -32.9934 -32.9934 -32.9926 -32.9926 -32.9884 -32.9884 -32.9884 -32.9884 -32.9860 -32.9860 -32.9844 -32.9844 -32.7474 -32.7474 -32.7472 -32.7472 -32.6660 -32.6660 -32.6658 -32.6658 -4.8922 -4.8922 -4.3582 -4.3582 -3.9164 -3.9164 -3.1048 -3.1048 -2.9659 -2.9659 -2.9637 -2.9637 -2.9614 -2.9614 -2.9591 -2.9591 -2.9101 -2.9101 -2.9028 -2.9028 -2.9028 -2.9028 -2.8958 -2.8958 3.2774 3.2774 3.9807 3.9807 4.4115 4.4115 4.4149 4.4149 4.4230 4.4230 4.4688 4.4688 4.4820 4.4820 4.6387 4.6387 4.6545 4.6545 4.7875 4.7875 4.8412 4.8412 4.8580 4.8580 4.9392 4.9392 5.3401 5.3401 5.4658 5.4658 5.6825 5.6825 5.6891 5.6891 5.8313 5.8313 5.8685 5.8685 5.8704 5.8704 6.0721 6.0721 6.2270 6.2270 6.2386 6.2386 6.4125 6.4125 6.4174 6.4174 6.4276 6.4276 6.6206 6.6206 6.6211 6.6211 6.6624 6.6624 6.6999 6.6999 6.7046 6.7046 8.1394 8.1394 8.1746 8.1746 8.3852 8.3852 8.8824 8.8824 8.8854 8.8854 8.9366 8.9366 9.0389 9.0389 9.0679 9.0679 9.0693 9.0693 9.0739 9.0739 9.1808 9.1808 9.3562 9.3562 9.3986 9.3986 9.4573 9.4573 9.4614 9.4614 9.5406 9.5406 9.5731 9.5731 9.5902 9.5902 9.7656 9.7656 9.7787 9.7787 9.8355 9.8355 9.9239 9.9239 9.9553 9.9553 9.9606 9.9606 10.0004 10.0004 10.1659 10.1659 10.2019 10.2019 10.2581 10.2581 10.3136 10.3136 10.3391 10.3391 10.8441 10.8441 11.1432 11.1432 11.1548 11.1548 11.3139 11.3139 11.3222 11.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2499 0.2499 0.1129 0.1129 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1769 ( 27852 PWs) bands (ev): -61.9428 -61.9428 -61.9422 -61.9422 -61.9415 -61.9415 -61.9412 -61.9412 -61.9239 -61.9239 -61.9233 -61.9233 -61.6213 -61.6213 -61.6208 -61.6208 -34.0088 -34.0088 -34.0079 -34.0079 -34.0009 -34.0009 -33.9999 -33.9999 -33.9779 -33.9779 -33.9774 -33.9774 -33.6975 -33.6975 -33.6974 -33.6974 -33.0637 -33.0637 -33.0634 -33.0634 -33.0502 -33.0502 -33.0500 -33.0500 -33.0106 -33.0106 -33.0104 -33.0104 -32.9940 -32.9940 -32.9935 -32.9935 -32.9884 -32.9884 -32.9880 -32.9880 -32.9861 -32.9861 -32.9849 -32.9849 -32.7476 -32.7476 -32.7475 -32.7475 -32.6661 -32.6661 -32.6661 -32.6661 -4.8090 -4.8090 -4.5781 -4.5781 -3.6319 -3.6319 -3.2626 -3.2626 -2.9653 -2.9653 -2.9641 -2.9641 -2.9607 -2.9607 -2.9595 -2.9595 -2.9085 -2.9085 -2.9048 -2.9048 -2.9012 -2.9012 -2.8977 -2.8977 3.5632 3.5632 4.0173 4.0173 4.3569 4.3569 4.4542 4.4542 4.4568 4.4568 4.4652 4.4652 4.5178 4.5178 4.5337 4.5337 4.6088 4.6088 4.6195 4.6195 4.7254 4.7254 4.7434 4.7434 4.7577 4.7577 4.9264 4.9264 5.7188 5.7188 5.7249 5.7249 5.7577 5.7577 5.8084 5.8084 5.8102 5.8102 6.0638 6.0638 6.2284 6.2284 6.3798 6.3798 6.3876 6.3876 6.4400 6.4400 6.4513 6.4513 6.4983 6.4983 6.5665 6.5665 6.5681 6.5681 6.6334 6.6334 6.6372 6.6372 6.9630 6.9630 7.9519 7.9519 8.2828 8.2828 8.3196 8.3196 8.6560 8.6560 8.7028 8.7028 8.9260 8.9260 8.9303 8.9303 9.0158 9.0158 9.0185 9.0185 9.0870 9.0870 9.1528 9.1528 9.4398 9.4398 9.4541 9.4541 9.4746 9.4746 9.4802 9.4802 9.5422 9.5422 9.5656 9.5656 9.6179 9.6179 9.7165 9.7165 9.8801 9.8801 9.8932 9.8932 9.9177 9.9177 9.9320 9.9320 9.9798 9.9798 10.0007 10.0007 10.1448 10.1448 10.1781 10.1781 10.4515 10.4515 10.4811 10.4811 10.4965 10.4965 10.7289 10.7289 10.9132 10.9132 10.9145 10.9145 11.3856 11.3856 11.3877 11.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9249 0.9249 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 27874 PWs) bands (ev): -61.9433 -61.9433 -61.9424 -61.9424 -61.9416 -61.9416 -61.9414 -61.9414 -61.9243 -61.9243 -61.9234 -61.9234 -61.6216 -61.6216 -61.6210 -61.6210 -34.0080 -34.0080 -34.0060 -34.0060 -34.0017 -34.0017 -33.9998 -33.9998 -33.9791 -33.9791 -33.9787 -33.9787 -33.6976 -33.6976 -33.6974 -33.6974 -33.0619 -33.0619 -33.0615 -33.0615 -33.0508 -33.0508 -33.0504 -33.0504 -33.0132 -33.0132 -33.0131 -33.0131 -32.9934 -32.9934 -32.9927 -32.9927 -32.9876 -32.9876 -32.9874 -32.9874 -32.9863 -32.9863 -32.9854 -32.9854 -32.7477 -32.7477 -32.7473 -32.7473 -32.6663 -32.6663 -32.6662 -32.6662 -4.6606 -4.6606 -4.1549 -4.1549 -3.7821 -3.7821 -3.3082 -3.3082 -3.1209 -3.1209 -3.0655 -3.0655 -3.0611 -3.0611 -3.0467 -3.0467 -3.0395 -3.0395 -2.9717 -2.9717 -2.9676 -2.9676 -2.8617 -2.8617 3.5088 3.5088 3.7673 3.7673 3.8684 3.8684 4.1683 4.1683 4.2555 4.2555 4.2992 4.2992 4.4362 4.4362 4.7988 4.7988 4.9745 4.9745 5.1535 5.1535 5.2596 5.2596 5.3505 5.3505 5.4903 5.4903 5.5697 5.5697 5.6076 5.6076 5.6869 5.6869 5.7270 5.7270 5.8867 5.8867 5.9634 5.9634 5.9931 5.9931 6.1859 6.1859 6.2053 6.2053 6.2972 6.2972 6.3554 6.3554 6.3924 6.3924 6.4266 6.4266 6.7156 6.7156 6.8123 6.8123 6.8799 6.8799 6.9463 6.9463 7.0015 7.0015 7.3600 7.3600 7.3873 7.3873 7.7238 7.7238 7.9196 7.9196 8.3946 8.3946 8.5270 8.5270 8.9819 8.9819 9.0685 9.0685 9.1211 9.1211 9.1897 9.1897 9.2973 9.2973 9.3756 9.3756 9.4712 9.4712 9.4852 9.4852 9.5926 9.5926 9.6173 9.6173 9.7027 9.7027 9.7622 9.7622 9.7959 9.7959 9.8438 9.8438 9.9047 9.9047 9.9308 9.9308 9.9880 9.9880 10.0026 10.0026 10.0620 10.0620 10.0941 10.0941 10.2833 10.2833 10.3370 10.3370 10.5082 10.5082 10.6977 10.6977 10.8033 10.8033 10.9704 10.9704 11.1118 11.1118 11.3350 11.3350 11.3710 11.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9715 0.9715 0.3003 0.3003 0.0347 0.0347 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1769 ( 27852 PWs) bands (ev): -61.9425 -61.9425 -61.9421 -61.9421 -61.9420 -61.9420 -61.9410 -61.9410 -61.9240 -61.9240 -61.9232 -61.9232 -61.6214 -61.6214 -61.6206 -61.6206 -34.0076 -34.0076 -34.0067 -34.0067 -34.0010 -34.0010 -34.0001 -34.0001 -33.9790 -33.9790 -33.9786 -33.9786 -33.6975 -33.6975 -33.6974 -33.6974 -33.0618 -33.0618 -33.0615 -33.0615 -33.0507 -33.0507 -33.0504 -33.0504 -33.0132 -33.0132 -33.0130 -33.0130 -32.9931 -32.9931 -32.9930 -32.9930 -32.9876 -32.9876 -32.9873 -32.9873 -32.9861 -32.9861 -32.9852 -32.9852 -32.7475 -32.7475 -32.7474 -32.7474 -32.6662 -32.6662 -32.6661 -32.6661 -4.5825 -4.5825 -4.3656 -4.3656 -3.5196 -3.5196 -3.2795 -3.2795 -3.2086 -3.2086 -3.1782 -3.1782 -3.0658 -3.0658 -3.0515 -3.0515 -2.9749 -2.9749 -2.9682 -2.9682 -2.9620 -2.9620 -2.8900 -2.8900 3.6532 3.6532 3.7509 3.7509 3.9196 3.9196 4.2345 4.2345 4.2681 4.2681 4.3899 4.3899 4.4580 4.4580 4.5594 4.5594 4.6470 4.6470 4.7784 4.7784 5.3717 5.3717 5.4707 5.4707 5.5809 5.5809 5.6160 5.6160 5.6942 5.6942 5.7429 5.7429 5.7651 5.7651 5.8568 5.8568 5.9724 5.9724 6.0875 6.0875 6.1492 6.1492 6.2619 6.2619 6.2996 6.2996 6.3753 6.3753 6.3811 6.3811 6.4783 6.4783 6.5646 6.5646 6.7734 6.7734 6.8947 6.8947 6.9472 6.9472 7.2202 7.2202 7.3235 7.3235 7.4284 7.4284 7.7716 7.7716 7.8936 7.8936 7.9816 7.9816 8.7835 8.7835 8.9290 8.9290 9.0649 9.0649 9.1332 9.1332 9.2226 9.2226 9.2808 9.2808 9.4353 9.4353 9.4712 9.4712 9.5128 9.5128 9.5346 9.5346 9.6609 9.6609 9.7147 9.7147 9.7529 9.7529 9.8180 9.8180 9.8438 9.8438 9.9041 9.9041 9.9188 9.9188 9.9836 9.9836 10.0227 10.0227 10.0464 10.0464 10.0645 10.0645 10.1427 10.1427 10.5373 10.5373 10.6490 10.6490 10.6718 10.6718 10.7615 10.7615 10.8168 10.8168 11.0531 11.0531 11.2760 11.2760 11.4451 11.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9335 0.9335 0.4593 0.4593 0.0070 0.0070 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 27904 PWs) bands (ev): -61.9434 -61.9434 -61.9430 -61.9430 -61.9426 -61.9426 -61.9414 -61.9414 -61.9249 -61.9249 -61.9237 -61.9237 -61.6221 -61.6221 -61.6213 -61.6213 -34.0064 -34.0064 -34.0043 -34.0043 -34.0027 -34.0027 -34.0003 -34.0003 -33.9803 -33.9803 -33.9798 -33.9798 -33.6976 -33.6976 -33.6975 -33.6975 -33.0591 -33.0591 -33.0587 -33.0587 -33.0521 -33.0521 -33.0515 -33.0515 -33.0163 -33.0163 -33.0158 -33.0158 -32.9930 -32.9930 -32.9924 -32.9924 -32.9870 -32.9870 -32.9864 -32.9864 -32.9864 -32.9864 -32.9856 -32.9856 -32.7476 -32.7476 -32.7476 -32.7476 -32.6664 -32.6664 -32.6663 -32.6663 -4.0916 -4.0916 -4.0039 -4.0039 -3.6394 -3.6394 -3.6391 -3.6391 -3.4519 -3.4519 -3.3625 -3.3625 -3.1336 -3.1336 -3.1262 -3.1262 -3.0371 -3.0371 -3.0141 -3.0141 -2.9389 -2.9389 -2.9108 -2.9108 3.5025 3.5025 3.5899 3.5899 3.8912 3.8912 4.3567 4.3567 4.4717 4.4717 4.5907 4.5907 4.6433 4.6433 4.7191 4.7191 4.9157 4.9157 5.0733 5.0733 5.2166 5.2166 5.3385 5.3385 5.3853 5.3853 5.4962 5.4962 5.8045 5.8045 5.8198 5.8198 5.8612 5.8612 5.9551 5.9551 6.1336 6.1336 6.1702 6.1702 6.2308 6.2308 6.3517 6.3517 6.4635 6.4635 6.5269 6.5269 6.6605 6.6605 6.7184 6.7184 6.7555 6.7555 6.7556 6.7556 6.9024 6.9024 6.9047 6.9047 6.9501 6.9501 7.0914 7.0914 7.2722 7.2722 7.4200 7.4200 7.7650 7.7650 7.7803 7.7803 8.4121 8.4121 8.6152 8.6152 8.6756 8.6756 9.0384 9.0384 9.2158 9.2158 9.2325 9.2325 9.3226 9.3226 9.3836 9.3836 9.5283 9.5283 9.7023 9.7023 9.7136 9.7136 9.7624 9.7624 9.7756 9.7756 9.7973 9.7973 9.7973 9.7973 9.9429 9.9429 9.9827 9.9827 10.0136 10.0136 10.0707 10.0707 10.0927 10.0927 10.3059 10.3059 10.3582 10.3582 10.5618 10.5618 10.5719 10.5719 10.7966 10.7966 10.8194 10.8194 10.8422 10.8422 11.2368 11.2368 11.3427 11.3427 11.3907 11.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9723 0.9723 0.9386 0.9386 0.2968 0.2968 0.1381 0.1381 0.0316 0.0316 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1769 ( 27888 PWs) bands (ev): -61.9431 -61.9431 -61.9426 -61.9426 -61.9424 -61.9424 -61.9413 -61.9413 -61.9246 -61.9246 -61.9235 -61.9235 -61.6220 -61.6220 -61.6211 -61.6211 -34.0058 -34.0058 -34.0051 -34.0051 -34.0018 -34.0018 -34.0008 -34.0008 -33.9802 -33.9802 -33.9798 -33.9798 -33.6976 -33.6976 -33.6975 -33.6975 -33.0590 -33.0590 -33.0586 -33.0586 -33.0520 -33.0520 -33.0516 -33.0516 -33.0161 -33.0161 -33.0159 -33.0159 -32.9929 -32.9929 -32.9925 -32.9925 -32.9869 -32.9869 -32.9865 -32.9865 -32.9864 -32.9864 -32.9857 -32.9857 -32.7475 -32.7475 -32.7474 -32.7474 -32.6664 -32.6664 -32.6662 -32.6662 -4.0332 -4.0332 -3.9649 -3.9649 -3.8113 -3.8113 -3.7699 -3.7699 -3.2410 -3.2410 -3.2100 -3.2100 -3.1313 -3.1313 -3.1288 -3.1288 -3.0301 -3.0301 -3.0255 -3.0255 -3.0117 -3.0117 -2.9930 -2.9930 3.4968 3.4968 3.5237 3.5237 4.0755 4.0755 4.2606 4.2606 4.4475 4.4475 4.5641 4.5641 4.5952 4.5952 4.7657 4.7657 4.9154 4.9154 4.9820 4.9820 5.2661 5.2661 5.4529 5.4529 5.5159 5.5159 5.6066 5.6066 5.7861 5.7861 5.7964 5.7964 5.9082 5.9082 5.9234 5.9234 6.0878 6.0878 6.1548 6.1548 6.1694 6.1694 6.2814 6.2814 6.3807 6.3807 6.5159 6.5159 6.5201 6.5201 6.6662 6.6662 6.6948 6.6948 6.8212 6.8212 6.8267 6.8267 6.9351 6.9351 7.0371 7.0371 7.1361 7.1361 7.3664 7.3664 7.4586 7.4586 7.7409 7.7409 7.8107 7.8107 8.4400 8.4400 8.5001 8.5001 8.7772 8.7772 8.9434 8.9434 9.2531 9.2531 9.2679 9.2679 9.3894 9.3894 9.4614 9.4614 9.5350 9.5350 9.6269 9.6269 9.7251 9.7251 9.7350 9.7350 9.7797 9.7797 9.7842 9.7842 9.8282 9.8282 9.8830 9.8830 9.9141 9.9141 10.0047 10.0047 10.0818 10.0818 10.1122 10.1122 10.1817 10.1817 10.2571 10.2571 10.6942 10.6942 10.7364 10.7364 10.8113 10.8113 10.9152 10.9152 10.9488 10.9488 11.1827 11.1827 11.2374 11.2374 11.4768 11.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8673 0.8673 0.7601 0.7601 0.1060 0.1060 0.0785 0.0785 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 27894 PWs) bands (ev): -61.9428 -61.9428 -61.9425 -61.9425 -61.9423 -61.9423 -61.9421 -61.9421 -61.9245 -61.9245 -61.9238 -61.9238 -61.6217 -61.6217 -61.6215 -61.6215 -34.0061 -34.0061 -34.0041 -34.0041 -34.0028 -34.0028 -34.0007 -34.0007 -33.9802 -33.9802 -33.9798 -33.9798 -33.6976 -33.6976 -33.6975 -33.6975 -33.0585 -33.0585 -33.0582 -33.0582 -33.0526 -33.0526 -33.0522 -33.0522 -33.0161 -33.0161 -33.0159 -33.0159 -32.9930 -32.9930 -32.9923 -32.9923 -32.9870 -32.9870 -32.9867 -32.9867 -32.9862 -32.9862 -32.9856 -32.9856 -32.7476 -32.7476 -32.7475 -32.7475 -32.6663 -32.6663 -32.6663 -32.6663 -4.2397 -4.2397 -3.7968 -3.7968 -3.6510 -3.6510 -3.5355 -3.5355 -3.4585 -3.4585 -3.3041 -3.3041 -3.2881 -3.2881 -3.1792 -3.1792 -3.1522 -3.1522 -2.9624 -2.9624 -2.8987 -2.8987 -2.8980 -2.8980 3.8464 3.8464 3.9720 3.9720 4.0227 4.0227 4.0924 4.0924 4.2782 4.2782 4.3853 4.3853 4.3888 4.3888 4.7064 4.7064 4.8981 4.8981 5.0986 5.0986 5.1019 5.1019 5.1912 5.1912 5.2335 5.2335 5.3433 5.3433 5.8012 5.8012 5.8421 5.8421 5.9896 5.9896 6.1456 6.1456 6.1508 6.1508 6.2280 6.2280 6.2423 6.2423 6.3420 6.3420 6.3954 6.3954 6.4299 6.4299 6.5267 6.5267 6.6783 6.6783 6.7739 6.7739 6.8857 6.8857 6.9405 6.9405 7.0833 7.0833 7.1977 7.1977 7.2862 7.2862 7.3017 7.3017 7.5597 7.5597 7.5794 7.5794 7.7699 7.7699 8.4416 8.4416 8.6009 8.6009 8.8743 8.8743 8.9066 8.9066 8.9129 8.9129 8.9726 8.9726 9.4445 9.4445 9.5431 9.5431 9.5782 9.5782 9.5942 9.5942 9.6642 9.6642 9.7622 9.7622 9.8011 9.8011 9.8330 9.8330 9.8679 9.8679 9.8993 9.8993 9.9454 9.9454 9.9790 9.9790 10.1198 10.1198 10.1589 10.1589 10.1728 10.1728 10.3220 10.3220 10.5294 10.5294 10.6064 10.6064 10.7965 10.7965 10.8302 10.8302 11.0130 11.0130 11.2711 11.2711 11.3375 11.3375 11.5573 11.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.3008 0.3008 0.0240 0.0240 0.0023 0.0023 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1769 ( 27883 PWs) bands (ev): -61.9427 -61.9427 -61.9425 -61.9425 -61.9422 -61.9422 -61.9417 -61.9417 -61.9243 -61.9243 -61.9237 -61.9237 -61.6217 -61.6217 -61.6212 -61.6212 -34.0057 -34.0057 -34.0048 -34.0048 -34.0020 -34.0020 -34.0010 -34.0010 -33.9802 -33.9802 -33.9798 -33.9798 -33.6975 -33.6975 -33.6975 -33.6975 -33.0584 -33.0584 -33.0581 -33.0581 -33.0526 -33.0526 -33.0522 -33.0522 -33.0161 -33.0161 -33.0159 -33.0159 -32.9930 -32.9930 -32.9923 -32.9923 -32.9870 -32.9870 -32.9866 -32.9866 -32.9861 -32.9861 -32.9855 -32.9855 -32.7475 -32.7475 -32.7475 -32.7475 -32.6663 -32.6663 -32.6663 -32.6663 -4.1680 -4.1680 -3.9988 -3.9988 -3.5329 -3.5329 -3.4924 -3.4924 -3.4348 -3.4348 -3.4087 -3.4087 -3.2809 -3.2809 -3.0827 -3.0827 -3.0246 -3.0246 -3.0156 -3.0156 -2.9662 -2.9662 -2.9603 -2.9603 3.9163 3.9163 3.9416 3.9416 4.0040 4.0040 4.0075 4.0075 4.3171 4.3171 4.3843 4.3843 4.4924 4.4924 4.6320 4.6320 4.7749 4.7749 4.8070 4.8070 5.2706 5.2706 5.2909 5.2909 5.5487 5.5487 5.5535 5.5535 5.8452 5.8452 5.8784 5.8784 6.0172 6.0172 6.0703 6.0703 6.1114 6.1114 6.1502 6.1502 6.1854 6.1854 6.2360 6.2360 6.3104 6.3104 6.3658 6.3658 6.4802 6.4802 6.5458 6.5458 6.7242 6.7242 6.7757 6.7757 7.0057 7.0057 7.1682 7.1682 7.1746 7.1746 7.3328 7.3328 7.4484 7.4484 7.5406 7.5406 7.5843 7.5843 7.7758 7.7758 8.4319 8.4319 8.5541 8.5541 8.8967 8.8967 8.9462 8.9462 8.9572 8.9572 8.9684 8.9684 9.4859 9.4859 9.4994 9.4994 9.6091 9.6091 9.6380 9.6380 9.6788 9.6788 9.6984 9.6984 9.8069 9.8069 9.8316 9.8316 9.8708 9.8708 9.8815 9.8815 9.9258 9.9258 9.9350 9.9350 10.1209 10.1209 10.1828 10.1828 10.2005 10.2005 10.3564 10.3564 10.6727 10.6727 10.7052 10.7052 10.7281 10.7281 10.8961 10.8961 10.9255 10.9255 11.1058 11.1058 11.1355 11.1355 11.4955 11.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9950 0.9950 0.9791 0.9791 0.0158 0.0158 0.0026 0.0026 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1769 ( 27852 PWs) bands (ev): -61.9425 -61.9425 -61.9421 -61.9421 -61.9420 -61.9420 -61.9410 -61.9410 -61.9240 -61.9240 -61.9232 -61.9232 -61.6214 -61.6214 -61.6206 -61.6206 -34.0076 -34.0076 -34.0067 -34.0067 -34.0010 -34.0010 -34.0001 -34.0001 -33.9790 -33.9790 -33.9786 -33.9786 -33.6975 -33.6975 -33.6974 -33.6974 -33.0618 -33.0618 -33.0615 -33.0615 -33.0507 -33.0507 -33.0504 -33.0504 -33.0132 -33.0132 -33.0130 -33.0130 -32.9931 -32.9931 -32.9930 -32.9930 -32.9877 -32.9877 -32.9872 -32.9872 -32.9861 -32.9861 -32.9852 -32.9852 -32.7475 -32.7475 -32.7474 -32.7474 -32.6662 -32.6662 -32.6661 -32.6661 -4.5825 -4.5825 -4.3656 -4.3656 -3.5196 -3.5196 -3.2795 -3.2795 -3.2086 -3.2086 -3.1782 -3.1782 -3.0658 -3.0658 -3.0515 -3.0515 -2.9749 -2.9749 -2.9682 -2.9682 -2.9620 -2.9620 -2.8900 -2.8900 3.6532 3.6532 3.7509 3.7509 3.9196 3.9196 4.2345 4.2345 4.2681 4.2681 4.3899 4.3899 4.4580 4.4580 4.5594 4.5594 4.6470 4.6470 4.7784 4.7784 5.3717 5.3717 5.4707 5.4707 5.5809 5.5809 5.6160 5.6160 5.6942 5.6942 5.7429 5.7429 5.7651 5.7651 5.8568 5.8568 5.9724 5.9724 6.0875 6.0875 6.1492 6.1492 6.2619 6.2619 6.2996 6.2996 6.3753 6.3753 6.3811 6.3811 6.4783 6.4783 6.5646 6.5646 6.7734 6.7734 6.8947 6.8947 6.9472 6.9472 7.2202 7.2202 7.3235 7.3235 7.4284 7.4284 7.7716 7.7716 7.8936 7.8936 7.9816 7.9816 8.7835 8.7835 8.9289 8.9289 9.0649 9.0649 9.1332 9.1332 9.2226 9.2226 9.2808 9.2808 9.4353 9.4353 9.4712 9.4712 9.5128 9.5128 9.5346 9.5346 9.6609 9.6609 9.7147 9.7147 9.7529 9.7529 9.8180 9.8180 9.8438 9.8438 9.9042 9.9042 9.9187 9.9187 9.9836 9.9836 10.0228 10.0228 10.0465 10.0465 10.0645 10.0645 10.1427 10.1427 10.5373 10.5373 10.6490 10.6490 10.6719 10.6719 10.7615 10.7615 10.8168 10.8168 11.0531 11.0531 11.2759 11.2759 11.4451 11.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9337 0.9337 0.4592 0.4592 0.0070 0.0070 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.1769 ( 27883 PWs) bands (ev): -61.9427 -61.9427 -61.9425 -61.9425 -61.9422 -61.9422 -61.9417 -61.9417 -61.9243 -61.9243 -61.9237 -61.9237 -61.6217 -61.6217 -61.6212 -61.6212 -34.0057 -34.0057 -34.0048 -34.0048 -34.0020 -34.0020 -34.0010 -34.0010 -33.9802 -33.9802 -33.9798 -33.9798 -33.6975 -33.6975 -33.6975 -33.6975 -33.0584 -33.0584 -33.0581 -33.0581 -33.0526 -33.0526 -33.0522 -33.0522 -33.0161 -33.0161 -33.0158 -33.0158 -32.9930 -32.9930 -32.9923 -32.9923 -32.9870 -32.9870 -32.9866 -32.9866 -32.9861 -32.9861 -32.9855 -32.9855 -32.7475 -32.7475 -32.7474 -32.7474 -32.6663 -32.6663 -32.6663 -32.6663 -4.1787 -4.1787 -3.9798 -3.9798 -3.5641 -3.5641 -3.5126 -3.5126 -3.3825 -3.3825 -3.3676 -3.3676 -3.3027 -3.3027 -3.1093 -3.1093 -3.0831 -3.0831 -3.0422 -3.0422 -2.9235 -2.9235 -2.9193 -2.9193 3.8358 3.8358 3.9475 3.9475 4.0974 4.0974 4.0993 4.0993 4.2486 4.2486 4.3382 4.3382 4.5237 4.5237 4.5437 4.5437 4.7815 4.7815 4.8816 4.8816 5.1361 5.1361 5.3853 5.3853 5.4810 5.4810 5.6670 5.6670 5.7137 5.7137 5.9128 5.9128 5.9210 5.9210 5.9660 5.9660 6.1817 6.1817 6.2023 6.2023 6.2745 6.2745 6.2966 6.2966 6.3717 6.3717 6.5110 6.5110 6.5374 6.5374 6.5782 6.5782 6.6586 6.6586 6.7915 6.7915 6.9150 6.9150 6.9877 6.9877 7.0682 7.0682 7.3358 7.3358 7.4156 7.4156 7.5624 7.5624 7.6710 7.6710 7.8954 7.8954 8.4263 8.4263 8.5290 8.5290 8.8278 8.8278 8.9221 8.9221 8.9371 8.9371 9.0134 9.0134 9.4537 9.4537 9.4920 9.4920 9.6080 9.6080 9.6389 9.6389 9.7079 9.7079 9.7692 9.7692 9.8019 9.8019 9.8455 9.8455 9.8589 9.8589 9.8891 9.8891 9.9687 9.9687 9.9813 9.9813 10.0942 10.0942 10.1264 10.1264 10.2203 10.2203 10.2639 10.2639 10.5211 10.5211 10.6392 10.6392 10.7738 10.7738 10.8425 10.8425 11.0242 11.0242 11.2086 11.2086 11.2914 11.2914 11.5171 11.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9587 0.9587 0.2040 0.2040 0.0227 0.0227 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7507 ev ! total energy = -1622.08321736 Ry Harris-Foulkes estimate = -1622.08321736 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -922.74597131 Ry hartree contribution = 525.38102505 Ry xc contribution = -218.58090234 Ry ewald contribution = -1006.13553581 Ry smearing contrib. (-TS) = -0.00183296 Ry convergence has been achieved in 31 iterations Writing output data file Cr2S3.save init_run : 6.62s CPU 6.77s WALL ( 1 calls) electrons : 553.30s CPU 556.49s WALL ( 1 calls) Called by init_run: wfcinit : 6.19s CPU 6.25s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 476.54s CPU 479.15s WALL ( 31 calls) sum_band : 69.54s CPU 70.08s WALL ( 31 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 32 calls) v_h : 0.01s CPU 0.02s WALL ( 32 calls) v_xc : 0.24s CPU 0.23s WALL ( 32 calls) newd : 6.78s CPU 6.80s WALL ( 32 calls) mix_rho : 0.30s CPU 0.30s WALL ( 31 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.66s WALL ( 630 calls) cegterg : 451.04s CPU 453.49s WALL ( 310 calls) Called by sum_band: sum_band:bec : 5.13s CPU 5.14s WALL ( 310 calls) addusdens : 1.48s CPU 1.47s WALL ( 31 calls) Called by *egterg: h_psi : 280.46s CPU 282.77s WALL ( 1107 calls) s_psi : 37.87s CPU 37.82s WALL ( 1107 calls) g_psi : 0.53s CPU 0.54s WALL ( 787 calls) cdiaghg : 70.33s CPU 70.50s WALL ( 1097 calls) cegterg:over : 22.97s CPU 22.99s WALL ( 787 calls) cegterg:upda : 16.69s CPU 16.64s WALL ( 787 calls) cegterg:last : 9.32s CPU 9.32s WALL ( 320 calls) cdiaghg:chol : 3.59s CPU 3.56s WALL ( 1097 calls) cdiaghg:inve : 2.82s CPU 2.88s WALL ( 1097 calls) cdiaghg:para : 5.78s CPU 5.72s WALL ( 2194 calls) Called by h_psi: h_psi:vloc : 199.52s CPU 201.76s WALL ( 1107 calls) h_psi:vnl : 79.57s CPU 79.61s WALL ( 1107 calls) add_vuspsi : 40.40s CPU 40.34s WALL ( 1107 calls) General routines calbec : 56.13s CPU 56.23s WALL ( 1417 calls) fft : 0.54s CPU 0.52s WALL ( 604 calls) fftw : 233.61s CPU 236.17s WALL ( 767540 calls) Parallel routines fft_scatter : 121.14s CPU 122.03s WALL ( 768144 calls) PWSCF : 9m30.89s CPU 9m37.01s WALL This run was terminated on: 12:17:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=