Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:10 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 95 79 21 7155 5377 774 Max 96 80 22 7161 5401 780 Sum 3433 2851 787 257673 193999 27999 bravais-lattice index = 14 lattice parameter (alat) = 11.2363 a.u. unit-cell volume = 2617.9755 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.236311 celldm(2)= 1.056509 celldm(3)= 1.956912 celldm(4)= 0.450878 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 1.056509 0.000000 ) a(3) = ( 0.000000 0.882328 1.746712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.946514 -0.478119 ) b(3) = ( 0.000000 0.000000 0.572504 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1908347), wk = 0.0555556 k( 3) = ( 0.0000000 0.2366285 -0.1195296), wk = 0.0555556 k( 4) = ( 0.0000000 0.2366285 0.0713051), wk = 0.0555556 k( 5) = ( 0.0000000 0.2366285 -0.3103644), wk = 0.0555556 k( 6) = ( 0.0000000 -0.4732569 0.2390593), wk = 0.0277778 k( 7) = ( 0.0000000 -0.4732569 0.4298940), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1908347), wk = 0.0555556 k( 10) = ( 0.3333333 0.2366285 -0.1195296), wk = 0.0555556 k( 11) = ( 0.3333333 0.2366285 0.0713051), wk = 0.0555556 k( 12) = ( 0.3333333 0.2366285 -0.3103644), wk = 0.0555556 k( 13) = ( 0.3333333 -0.4732569 0.2390593), wk = 0.0555556 k( 14) = ( 0.3333333 -0.4732569 0.4298940), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.1908347), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2366285 0.1195296), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2366285 -0.0713051), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2366285 0.3103644), wk = 0.0555556 k( 19) = ( 0.3333333 0.4732569 -0.4298940), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 257673 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 193999 G-vectors FFT dimensions: ( 60, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.76 Mb ( 1352, 134) NL pseudopotentials 2.31 Mb ( 676, 224) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7156) G-vector shells 0.05 Mb ( 6967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.06 Mb ( 1352, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 0.92 Mb ( 224, 2, 134) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 111.94785, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 83.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 4.5 total cpu time spent up to now is 46.7 secs total energy = -942.64328744 Ry Harris-Foulkes estimate = -942.79038773 Ry estimated scf accuracy < 0.28778240 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 68.6 secs total energy = -942.68387643 Ry Harris-Foulkes estimate = -942.73747385 Ry estimated scf accuracy < 0.09472612 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-05, avg # of iterations = 2.2 total cpu time spent up to now is 88.1 secs total energy = -942.70854887 Ry Harris-Foulkes estimate = -942.71364324 Ry estimated scf accuracy < 0.01111953 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 2.9 total cpu time spent up to now is 108.1 secs total energy = -942.71088008 Ry Harris-Foulkes estimate = -942.71111220 Ry estimated scf accuracy < 0.00060106 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-07, avg # of iterations = 4.6 total cpu time spent up to now is 129.3 secs total energy = -942.71101100 Ry Harris-Foulkes estimate = -942.71106751 Ry estimated scf accuracy < 0.00012527 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.1 total cpu time spent up to now is 147.5 secs total energy = -942.71103419 Ry Harris-Foulkes estimate = -942.71105010 Ry estimated scf accuracy < 0.00004330 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 2.2 total cpu time spent up to now is 165.1 secs total energy = -942.71104377 Ry Harris-Foulkes estimate = -942.71104911 Ry estimated scf accuracy < 0.00002266 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.6 total cpu time spent up to now is 182.7 secs total energy = -942.71104721 Ry Harris-Foulkes estimate = -942.71104711 Ry estimated scf accuracy < 0.00000024 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 209.9 secs total energy = -942.71104743 Ry Harris-Foulkes estimate = -942.71104742 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.4 total cpu time spent up to now is 228.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24295 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9918 -47.9918 -47.8952 -47.8952 -47.8952 -47.8952 -47.8949 -47.8949 -47.8948 -47.8948 -20.0502 -20.0502 -20.0500 -20.0500 -20.0388 -20.0388 -20.0387 -20.0387 -19.9488 -19.9488 -19.9463 -19.9463 -19.9446 -19.9446 -19.9420 -19.9420 -19.8812 -19.8812 -19.8806 -19.8806 -19.8683 -19.8683 -19.8676 -19.8676 -19.8494 -19.8494 -19.8493 -19.8493 -19.8491 -19.8491 -19.8490 -19.8490 -19.7743 -19.7743 -19.7733 -19.7733 -19.7700 -19.7700 -19.7690 -19.7690 -19.7587 -19.7587 -19.7579 -19.7579 -19.7577 -19.7577 -19.7568 -19.7568 -8.1444 -8.1444 -7.9922 -7.9922 -6.2595 -6.2595 -6.0887 -6.0887 -6.0064 -6.0064 -5.9194 -5.9194 -3.3229 -3.3229 -3.3003 -3.3003 0.1139 0.1139 0.3308 0.3308 0.6895 0.6895 0.8880 0.8880 1.3607 1.3607 1.4085 1.4085 1.6761 1.6761 1.7567 1.7567 2.4522 2.4522 2.8196 2.8196 2.9128 2.9128 3.0995 3.0995 3.2291 3.2291 3.4726 3.4726 3.7696 3.7696 4.0723 4.0723 5.2851 5.2851 5.4472 5.4472 5.5465 5.5465 5.6325 5.6325 5.8287 5.8287 5.9363 5.9363 6.6837 6.6837 7.2356 7.2356 7.8207 7.8207 8.3401 8.3401 8.3697 8.3697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1908 ( 24285 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9918 -47.9918 -47.8952 -47.8952 -47.8952 -47.8952 -47.8948 -47.8948 -47.8948 -47.8948 -20.0501 -20.0501 -20.0500 -20.0500 -20.0388 -20.0388 -20.0387 -20.0387 -19.9484 -19.9484 -19.9473 -19.9473 -19.9435 -19.9435 -19.9424 -19.9424 -19.8810 -19.8810 -19.8807 -19.8807 -19.8681 -19.8681 -19.8677 -19.8677 -19.8494 -19.8494 -19.8493 -19.8493 -19.8491 -19.8491 -19.8490 -19.8490 -19.7741 -19.7741 -19.7736 -19.7736 -19.7697 -19.7697 -19.7692 -19.7692 -19.7585 -19.7585 -19.7582 -19.7582 -19.7575 -19.7575 -19.7570 -19.7570 -8.1092 -8.1092 -8.0333 -8.0333 -6.2116 -6.2116 -6.1261 -6.1261 -5.9870 -5.9870 -5.9439 -5.9439 -3.3155 -3.3155 -3.3041 -3.3041 0.1556 0.1556 0.2640 0.2640 0.6986 0.6986 0.7882 0.7882 1.3918 1.3918 1.4259 1.4259 1.7659 1.7659 1.8080 1.8080 2.5091 2.5091 2.6824 2.6824 2.9422 2.9422 3.0428 3.0428 3.2513 3.2513 3.3734 3.3734 3.9280 3.9280 4.1609 4.1609 5.2127 5.2127 5.2356 5.2356 5.3949 5.3949 5.5150 5.5150 5.8266 5.8266 6.2710 6.2710 6.7926 6.7926 7.5108 7.5108 7.8556 7.8556 8.0974 8.0974 8.5854 8.5854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2366-0.1195 ( 24248 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8952 -47.8952 -47.8952 -47.8952 -47.8948 -47.8948 -47.8948 -47.8948 -20.0499 -20.0499 -20.0498 -20.0498 -20.0390 -20.0390 -20.0388 -20.0388 -19.9479 -19.9479 -19.9474 -19.9474 -19.9435 -19.9435 -19.9430 -19.9430 -19.8816 -19.8816 -19.8811 -19.8811 -19.8675 -19.8675 -19.8671 -19.8671 -19.8507 -19.8507 -19.8504 -19.8504 -19.8479 -19.8479 -19.8477 -19.8477 -19.7740 -19.7740 -19.7738 -19.7738 -19.7696 -19.7696 -19.7693 -19.7693 -19.7586 -19.7586 -19.7582 -19.7582 -19.7573 -19.7573 -19.7570 -19.7570 -8.0854 -8.0854 -7.9996 -7.9996 -6.2233 -6.2233 -6.1081 -6.1081 -6.0211 -6.0211 -6.0121 -6.0121 -3.3410 -3.3410 -3.2762 -3.2762 0.1182 0.1182 0.1741 0.1741 0.7471 0.7471 0.8638 0.8638 1.1382 1.1382 1.4868 1.4868 1.6812 1.6812 1.8435 1.8435 2.3068 2.3068 2.7179 2.7179 3.0099 3.0099 3.3386 3.3386 3.3683 3.3683 3.4652 3.4652 3.8295 3.8295 4.1575 4.1575 4.7807 4.7807 5.5808 5.5808 5.8090 5.8090 5.9259 5.9259 6.1581 6.1581 6.2963 6.2963 6.7470 6.7470 7.4055 7.4055 7.9250 7.9250 7.9608 7.9608 8.5580 8.5580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2366 0.0713 ( 24282 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8952 -47.8952 -47.8952 -47.8952 -47.8948 -47.8948 -47.8948 -47.8948 -20.0500 -20.0500 -20.0498 -20.0498 -20.0389 -20.0389 -20.0389 -20.0389 -19.9484 -19.9484 -19.9463 -19.9463 -19.9447 -19.9447 -19.9425 -19.9425 -19.8817 -19.8817 -19.8811 -19.8811 -19.8676 -19.8676 -19.8670 -19.8670 -19.8508 -19.8508 -19.8504 -19.8504 -19.8478 -19.8478 -19.8477 -19.8477 -19.7742 -19.7742 -19.7736 -19.7736 -19.7699 -19.7699 -19.7692 -19.7692 -19.7586 -19.7586 -19.7581 -19.7581 -19.7576 -19.7576 -19.7569 -19.7569 -8.0942 -8.0942 -7.9898 -7.9898 -6.2193 -6.2193 -6.1180 -6.1180 -6.0584 -6.0584 -5.9690 -5.9690 -3.3157 -3.3157 -3.3063 -3.3063 0.1040 0.1040 0.1786 0.1786 0.7775 0.7775 0.8535 0.8535 1.1423 1.1423 1.4816 1.4816 1.7062 1.7062 1.8865 1.8865 2.4075 2.4075 2.6354 2.6354 3.0602 3.0602 3.0870 3.0870 3.2843 3.2843 3.5553 3.5553 3.9176 3.9176 4.0084 4.0084 4.9704 4.9704 5.3701 5.3701 5.7818 5.7818 6.0282 6.0282 6.1182 6.1182 6.3173 6.3173 7.1487 7.1487 7.4804 7.4804 7.7204 7.7204 8.3378 8.3378 8.4343 8.4343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2366-0.3104 ( 24251 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8952 -47.8952 -47.8951 -47.8951 -47.8948 -47.8948 -47.8948 -47.8948 -20.0500 -20.0500 -20.0498 -20.0498 -20.0390 -20.0390 -20.0388 -20.0388 -19.9482 -19.9482 -19.9467 -19.9467 -19.9442 -19.9442 -19.9426 -19.9426 -19.8817 -19.8817 -19.8810 -19.8810 -19.8676 -19.8676 -19.8669 -19.8669 -19.8508 -19.8508 -19.8503 -19.8503 -19.8479 -19.8479 -19.8477 -19.8477 -19.7743 -19.7743 -19.7734 -19.7734 -19.7700 -19.7700 -19.7690 -19.7690 -19.7585 -19.7585 -19.7580 -19.7580 -19.7577 -19.7577 -19.7569 -19.7569 -8.0527 -8.0527 -8.0341 -8.0341 -6.1803 -6.1803 -6.1744 -6.1744 -6.0476 -6.0476 -5.9573 -5.9573 -3.3479 -3.3479 -3.2739 -3.2739 0.1441 0.1441 0.1697 0.1697 0.7044 0.7044 0.7659 0.7659 1.3199 1.3199 1.3602 1.3602 1.8048 1.8048 1.8631 1.8631 2.4106 2.4106 2.5954 2.5954 2.9477 2.9477 3.2167 3.2167 3.2552 3.2552 3.5845 3.5845 3.9520 3.9520 4.1131 4.1131 5.1295 5.1295 5.2599 5.2599 5.5068 5.5068 5.8020 5.8020 6.2132 6.2132 6.6153 6.6153 7.3455 7.3455 7.4232 7.4232 7.8738 7.8738 7.8965 7.8965 8.3103 8.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4733 0.2391 ( 24270 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9920 -47.9920 -47.9919 -47.9919 -47.8952 -47.8952 -47.8952 -47.8952 -47.8948 -47.8948 -47.8948 -47.8948 -20.0499 -20.0499 -20.0496 -20.0496 -20.0392 -20.0392 -20.0389 -20.0389 -19.9480 -19.9480 -19.9460 -19.9460 -19.9451 -19.9451 -19.9430 -19.9430 -19.8823 -19.8823 -19.8813 -19.8813 -19.8672 -19.8672 -19.8662 -19.8662 -19.8514 -19.8514 -19.8507 -19.8507 -19.8474 -19.8474 -19.8472 -19.8472 -19.7743 -19.7743 -19.7736 -19.7736 -19.7700 -19.7700 -19.7691 -19.7691 -19.7586 -19.7586 -19.7582 -19.7582 -19.7576 -19.7576 -19.7569 -19.7569 -8.0206 -8.0206 -8.0060 -8.0060 -6.2222 -6.2222 -6.1790 -6.1790 -6.0749 -6.0749 -5.9785 -5.9785 -3.3722 -3.3722 -3.2522 -3.2522 0.1186 0.1186 0.1500 0.1500 0.6632 0.6632 0.7317 0.7317 1.3542 1.3542 1.3925 1.3925 1.6120 1.6120 1.7681 1.7681 2.2695 2.2695 2.7205 2.7205 2.8849 2.8849 3.5324 3.5324 3.5449 3.5449 3.7222 3.7222 3.7627 3.7627 3.9024 3.9024 5.3770 5.3770 5.4548 5.4548 5.8921 5.8921 5.9376 5.9376 6.7547 6.7547 6.9315 6.9315 7.0157 7.0157 7.3062 7.3062 7.4548 7.4548 8.2847 8.2847 8.3451 8.3451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4733 0.4299 ( 24224 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8952 -47.8952 -47.8951 -47.8951 -47.8948 -47.8948 -47.8948 -47.8948 -20.0498 -20.0498 -20.0496 -20.0496 -20.0391 -20.0391 -20.0390 -20.0390 -19.9476 -19.9476 -19.9468 -19.9468 -19.9442 -19.9442 -19.9433 -19.9433 -19.8820 -19.8820 -19.8816 -19.8816 -19.8669 -19.8669 -19.8664 -19.8664 -19.8512 -19.8512 -19.8509 -19.8509 -19.8473 -19.8473 -19.8472 -19.8472 -19.7741 -19.7741 -19.7738 -19.7738 -19.7697 -19.7697 -19.7692 -19.7692 -19.7585 -19.7585 -19.7583 -19.7583 -19.7574 -19.7574 -19.7570 -19.7570 -8.0177 -8.0177 -8.0103 -8.0103 -6.1890 -6.1890 -6.1469 -6.1469 -6.0952 -6.0952 -6.0265 -6.0265 -3.3404 -3.3404 -3.2805 -3.2805 0.0949 0.0949 0.1085 0.1085 0.7328 0.7328 0.7910 0.7910 1.3284 1.3284 1.3660 1.3660 1.6857 1.6857 1.7432 1.7432 2.3417 2.3417 2.5683 2.5683 3.0232 3.0232 3.3244 3.3244 3.4940 3.4940 3.6032 3.6032 3.9384 3.9384 3.9915 3.9915 5.1580 5.1580 5.3571 5.3571 6.1048 6.1048 6.1444 6.1444 6.4215 6.4215 6.6565 6.6565 7.0949 7.0949 7.3887 7.3887 8.1200 8.1200 8.2473 8.2473 8.6023 8.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 24267 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0502 -20.0502 -20.0501 -20.0501 -20.0388 -20.0388 -20.0388 -20.0388 -19.9477 -19.9477 -19.9459 -19.9459 -19.9454 -19.9454 -19.9434 -19.9434 -19.8819 -19.8819 -19.8816 -19.8816 -19.8672 -19.8672 -19.8668 -19.8668 -19.8500 -19.8500 -19.8500 -19.8500 -19.8485 -19.8485 -19.8484 -19.8484 -19.7738 -19.7738 -19.7721 -19.7721 -19.7715 -19.7715 -19.7697 -19.7697 -19.7587 -19.7587 -19.7585 -19.7585 -19.7570 -19.7570 -19.7566 -19.7566 -7.8650 -7.8650 -7.7354 -7.7354 -7.1077 -7.1077 -7.0460 -7.0460 -5.0042 -5.0042 -4.8630 -4.8630 -3.9215 -3.9215 -3.7670 -3.7670 0.4742 0.4742 0.5569 0.5569 0.7856 0.7856 1.1022 1.1022 1.1379 1.1379 1.1927 1.1927 1.4791 1.4791 1.7360 1.7360 2.1222 2.1222 2.5053 2.5053 2.8198 2.8198 2.9746 2.9746 3.1241 3.1241 3.4352 3.4352 3.5103 3.5103 4.0694 4.0694 5.5342 5.5342 5.9907 5.9907 6.0177 6.0177 6.1772 6.1772 6.5438 6.5438 6.9419 6.9419 7.1202 7.1202 7.3372 7.3372 7.4793 7.4793 7.6392 7.6392 8.3121 8.3127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1908 ( 24256 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0502 -20.0502 -20.0501 -20.0501 -20.0389 -20.0389 -20.0387 -20.0387 -19.9474 -19.9474 -19.9466 -19.9466 -19.9446 -19.9446 -19.9437 -19.9437 -19.8821 -19.8821 -19.8815 -19.8815 -19.8671 -19.8671 -19.8669 -19.8669 -19.8501 -19.8501 -19.8499 -19.8499 -19.8485 -19.8485 -19.8484 -19.8484 -19.7737 -19.7737 -19.7721 -19.7721 -19.7716 -19.7716 -19.7698 -19.7698 -19.7589 -19.7589 -19.7581 -19.7581 -19.7572 -19.7572 -19.7565 -19.7565 -7.8348 -7.8348 -7.7702 -7.7702 -7.0913 -7.0913 -7.0601 -7.0601 -4.9686 -4.9686 -4.8980 -4.8980 -3.8812 -3.8812 -3.8036 -3.8036 0.5043 0.5043 0.6376 0.6376 0.6983 0.6983 0.8602 0.8602 1.1769 1.1769 1.2853 1.2853 1.5329 1.5329 1.6907 1.6907 2.2032 2.2032 2.6324 2.6324 2.7562 2.7562 2.9882 2.9882 3.0656 3.0656 3.3964 3.3964 3.6343 3.6343 3.9691 3.9691 5.5861 5.5861 5.7362 5.7362 6.1661 6.1661 6.3449 6.3449 6.5059 6.5059 6.7598 6.7598 7.1733 7.1733 7.4419 7.4419 7.4772 7.4772 7.7236 7.7236 8.1872 8.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2366-0.1195 ( 24251 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0499 -20.0499 -20.0498 -20.0498 -20.0392 -20.0392 -20.0389 -20.0389 -19.9475 -19.9475 -19.9467 -19.9467 -19.9446 -19.9446 -19.9441 -19.9441 -19.8819 -19.8819 -19.8806 -19.8806 -19.8678 -19.8678 -19.8667 -19.8667 -19.8509 -19.8509 -19.8504 -19.8504 -19.8480 -19.8480 -19.8475 -19.8475 -19.7738 -19.7738 -19.7722 -19.7722 -19.7714 -19.7714 -19.7699 -19.7699 -19.7590 -19.7590 -19.7578 -19.7578 -19.7573 -19.7573 -19.7566 -19.7566 -7.8140 -7.8140 -7.7456 -7.7456 -7.0808 -7.0808 -7.0575 -7.0575 -5.0387 -5.0387 -4.9174 -4.9174 -3.9061 -3.9061 -3.8374 -3.8374 0.2550 0.2550 0.5646 0.5646 0.7496 0.7496 0.9000 0.9000 1.0652 1.0652 1.2293 1.2293 1.6336 1.6336 1.7730 1.7730 2.3893 2.3893 2.7619 2.7619 2.9523 2.9523 3.0157 3.0157 3.1978 3.1978 3.3709 3.3709 3.7192 3.7192 4.1358 4.1358 5.5822 5.5822 5.7185 5.7185 5.8945 5.8945 6.3875 6.3875 6.5160 6.5160 6.9172 6.9172 7.1468 7.1468 7.5955 7.5955 7.6508 7.6508 7.8894 7.8894 8.0816 8.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2366 0.0713 ( 24237 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0499 -20.0499 -20.0498 -20.0498 -20.0391 -20.0391 -20.0389 -20.0389 -19.9476 -19.9476 -19.9461 -19.9461 -19.9453 -19.9453 -19.9438 -19.9438 -19.8819 -19.8819 -19.8807 -19.8807 -19.8678 -19.8678 -19.8667 -19.8667 -19.8509 -19.8509 -19.8504 -19.8504 -19.8480 -19.8480 -19.8475 -19.8475 -19.7738 -19.7738 -19.7722 -19.7722 -19.7714 -19.7714 -19.7698 -19.7698 -19.7589 -19.7589 -19.7582 -19.7582 -19.7570 -19.7570 -19.7566 -19.7566 -7.8244 -7.8244 -7.7337 -7.7337 -7.0969 -7.0969 -7.0422 -7.0422 -5.0299 -5.0299 -4.9265 -4.9265 -3.9307 -3.9307 -3.8157 -3.8157 0.3527 0.3527 0.5139 0.5139 0.7973 0.7973 0.8670 0.8670 0.9818 0.9818 1.2902 1.2902 1.5546 1.5546 1.7491 1.7491 2.2590 2.2590 2.8859 2.8859 3.0027 3.0027 3.1306 3.1306 3.2577 3.2577 3.4322 3.4322 3.6918 3.6918 3.9268 3.9268 5.6103 5.6103 5.7073 5.7073 5.9536 5.9536 6.3189 6.3189 6.6080 6.6080 6.8403 6.8403 7.2912 7.2912 7.3782 7.3782 7.5125 7.5125 7.8939 7.8939 8.2118 8.2118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2366-0.3104 ( 24252 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0499 -20.0499 -20.0498 -20.0498 -20.0392 -20.0392 -20.0390 -20.0390 -19.9475 -19.9475 -19.9464 -19.9464 -19.9450 -19.9450 -19.9439 -19.9439 -19.8818 -19.8818 -19.8807 -19.8807 -19.8678 -19.8678 -19.8667 -19.8667 -19.8509 -19.8509 -19.8504 -19.8504 -19.8480 -19.8480 -19.8475 -19.8475 -19.7737 -19.7737 -19.7722 -19.7722 -19.7715 -19.7715 -19.7698 -19.7698 -19.7588 -19.7588 -19.7582 -19.7582 -19.7572 -19.7572 -19.7566 -19.7566 -7.7935 -7.7935 -7.7660 -7.7660 -7.0992 -7.0992 -7.0402 -7.0402 -5.0503 -5.0503 -4.9019 -4.9019 -3.9133 -3.9133 -3.8304 -3.8304 0.2829 0.2829 0.4550 0.4550 0.8144 0.8144 0.9051 0.9051 1.0751 1.0751 1.2499 1.2499 1.5568 1.5568 1.7960 1.7960 2.4228 2.4228 2.6005 2.6005 2.9428 2.9428 3.1044 3.1044 3.2970 3.2970 3.4651 3.4651 3.7579 3.7579 4.0594 4.0594 5.5482 5.5482 5.5866 5.5866 5.9357 5.9357 6.4162 6.4162 6.6325 6.6325 6.8817 6.8817 7.1185 7.1185 7.5667 7.5667 7.6280 7.6280 7.8481 7.8481 8.1129 8.1129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4733 0.2391 ( 24222 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8950 -47.8950 -47.8949 -47.8949 -47.8949 -47.8949 -20.0497 -20.0497 -20.0495 -20.0495 -20.0394 -20.0394 -20.0393 -20.0393 -19.9475 -19.9475 -19.9460 -19.9460 -19.9456 -19.9456 -19.9441 -19.9441 -19.8811 -19.8811 -19.8806 -19.8806 -19.8678 -19.8678 -19.8673 -19.8673 -19.8512 -19.8512 -19.8509 -19.8509 -19.8474 -19.8474 -19.8473 -19.8473 -19.7737 -19.7737 -19.7723 -19.7723 -19.7715 -19.7715 -19.7699 -19.7699 -19.7587 -19.7587 -19.7582 -19.7582 -19.7572 -19.7572 -19.7566 -19.7566 -7.7668 -7.7668 -7.7447 -7.7447 -7.1015 -7.1015 -7.0270 -7.0270 -5.1252 -5.1252 -4.9125 -4.9125 -3.9507 -3.9507 -3.8535 -3.8535 0.1639 0.1639 0.4536 0.4536 0.6806 0.6806 0.8994 0.8994 0.9482 0.9482 1.3943 1.3943 1.4218 1.4218 1.9546 1.9546 2.5945 2.5945 2.7658 2.7658 2.9288 2.9288 2.9561 2.9561 3.7173 3.7173 3.7346 3.7346 3.8586 3.8586 4.2022 4.2022 5.2142 5.2142 5.6399 5.6399 6.1125 6.1125 6.3366 6.3366 6.5452 6.5452 6.8427 6.8427 7.3326 7.3326 7.5950 7.5950 7.6589 7.6589 8.1476 8.1476 8.2952 8.2953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4733 0.4299 ( 24208 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0496 -20.0496 -20.0495 -20.0495 -20.0394 -20.0394 -20.0392 -20.0392 -19.9475 -19.9475 -19.9465 -19.9465 -19.9450 -19.9450 -19.9443 -19.9443 -19.8811 -19.8811 -19.8805 -19.8805 -19.8677 -19.8677 -19.8674 -19.8674 -19.8511 -19.8511 -19.8509 -19.8509 -19.8474 -19.8474 -19.8472 -19.8472 -19.7737 -19.7737 -19.7723 -19.7723 -19.7714 -19.7714 -19.7699 -19.7699 -19.7590 -19.7590 -19.7577 -19.7577 -19.7573 -19.7573 -19.7566 -19.7566 -7.7627 -7.7627 -7.7513 -7.7513 -7.0814 -7.0814 -7.0439 -7.0439 -5.0752 -5.0752 -4.9691 -4.9691 -3.9271 -3.9271 -3.8777 -3.8777 0.2831 0.2831 0.5812 0.5812 0.6141 0.6141 0.7715 0.7715 0.9290 0.9290 1.1375 1.1375 1.5995 1.5995 1.8820 1.8820 2.6659 2.6659 2.7994 2.7994 3.0892 3.0892 3.1723 3.1723 3.5676 3.5676 3.6843 3.6843 3.7524 3.7524 3.9858 3.9858 5.3510 5.3510 5.7170 5.7170 6.0152 6.0152 6.3367 6.3367 6.6097 6.6097 6.8069 6.8069 7.4372 7.4372 7.6593 7.6593 7.7368 7.7368 7.8748 7.8748 8.0287 8.0287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.1908 ( 24256 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0502 -20.0502 -20.0501 -20.0501 -20.0389 -20.0389 -20.0387 -20.0387 -19.9474 -19.9474 -19.9466 -19.9466 -19.9446 -19.9446 -19.9437 -19.9437 -19.8821 -19.8821 -19.8815 -19.8815 -19.8671 -19.8671 -19.8669 -19.8669 -19.8501 -19.8501 -19.8499 -19.8499 -19.8485 -19.8485 -19.8484 -19.8484 -19.7737 -19.7737 -19.7721 -19.7721 -19.7716 -19.7716 -19.7698 -19.7698 -19.7589 -19.7589 -19.7581 -19.7581 -19.7572 -19.7572 -19.7565 -19.7565 -7.8348 -7.8348 -7.7702 -7.7702 -7.0913 -7.0913 -7.0601 -7.0601 -4.9686 -4.9686 -4.8980 -4.8980 -3.8812 -3.8812 -3.8036 -3.8036 0.5043 0.5043 0.6376 0.6376 0.6983 0.6983 0.8602 0.8602 1.1769 1.1769 1.2853 1.2853 1.5329 1.5329 1.6907 1.6907 2.2032 2.2032 2.6324 2.6324 2.7562 2.7562 2.9883 2.9883 3.0656 3.0656 3.3964 3.3964 3.6344 3.6344 3.9691 3.9691 5.5861 5.5861 5.7362 5.7362 6.1661 6.1661 6.3449 6.3449 6.5059 6.5059 6.7598 6.7598 7.1733 7.1733 7.4419 7.4419 7.4772 7.4772 7.7236 7.7236 8.1871 8.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2366 0.1195 ( 24251 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0500 -20.0500 -20.0498 -20.0498 -20.0392 -20.0392 -20.0389 -20.0389 -19.9474 -19.9474 -19.9467 -19.9467 -19.9446 -19.9446 -19.9441 -19.9441 -19.8819 -19.8819 -19.8806 -19.8806 -19.8678 -19.8678 -19.8667 -19.8667 -19.8509 -19.8509 -19.8504 -19.8504 -19.8480 -19.8480 -19.8476 -19.8476 -19.7738 -19.7738 -19.7722 -19.7722 -19.7714 -19.7714 -19.7699 -19.7699 -19.7590 -19.7590 -19.7578 -19.7578 -19.7573 -19.7573 -19.7566 -19.7566 -7.8140 -7.8140 -7.7456 -7.7456 -7.0808 -7.0808 -7.0575 -7.0575 -5.0387 -5.0387 -4.9174 -4.9174 -3.9061 -3.9061 -3.8374 -3.8374 0.2550 0.2550 0.5646 0.5646 0.7496 0.7496 0.9000 0.9000 1.0652 1.0652 1.2293 1.2293 1.6336 1.6336 1.7730 1.7730 2.3893 2.3893 2.7619 2.7619 2.9523 2.9523 3.0157 3.0157 3.1978 3.1978 3.3708 3.3708 3.7192 3.7192 4.1358 4.1358 5.5822 5.5822 5.7185 5.7185 5.8945 5.8945 6.3875 6.3875 6.5160 6.5160 6.9172 6.9172 7.1468 7.1468 7.5955 7.5955 7.6508 7.6508 7.8894 7.8894 8.0816 8.0816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2366-0.0713 ( 24237 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0500 -20.0500 -20.0498 -20.0498 -20.0391 -20.0391 -20.0390 -20.0390 -19.9476 -19.9476 -19.9461 -19.9461 -19.9453 -19.9453 -19.9438 -19.9438 -19.8819 -19.8819 -19.8807 -19.8807 -19.8678 -19.8678 -19.8667 -19.8667 -19.8509 -19.8509 -19.8503 -19.8503 -19.8480 -19.8480 -19.8476 -19.8476 -19.7738 -19.7738 -19.7722 -19.7722 -19.7714 -19.7714 -19.7698 -19.7698 -19.7589 -19.7589 -19.7582 -19.7582 -19.7570 -19.7570 -19.7566 -19.7566 -7.8244 -7.8244 -7.7337 -7.7337 -7.0969 -7.0969 -7.0422 -7.0422 -5.0299 -5.0299 -4.9265 -4.9265 -3.9307 -3.9307 -3.8157 -3.8157 0.3527 0.3527 0.5139 0.5139 0.7973 0.7973 0.8670 0.8670 0.9818 0.9818 1.2902 1.2902 1.5546 1.5546 1.7491 1.7491 2.2590 2.2590 2.8859 2.8859 3.0027 3.0027 3.1306 3.1306 3.2577 3.2577 3.4323 3.4323 3.6918 3.6918 3.9267 3.9267 5.6103 5.6103 5.7073 5.7073 5.9536 5.9536 6.3189 6.3189 6.6080 6.6080 6.8403 6.8403 7.2912 7.2912 7.3782 7.3782 7.5124 7.5124 7.8939 7.8939 8.2118 8.2118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2366 0.3104 ( 24252 PWs) bands (ev): -47.9935 -47.9935 -47.9935 -47.9935 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0500 -20.0500 -20.0498 -20.0498 -20.0391 -20.0391 -20.0390 -20.0390 -19.9475 -19.9475 -19.9464 -19.9464 -19.9450 -19.9450 -19.9439 -19.9439 -19.8819 -19.8819 -19.8807 -19.8807 -19.8678 -19.8678 -19.8668 -19.8668 -19.8510 -19.8510 -19.8503 -19.8503 -19.8480 -19.8480 -19.8476 -19.8476 -19.7737 -19.7737 -19.7722 -19.7722 -19.7715 -19.7715 -19.7698 -19.7698 -19.7588 -19.7588 -19.7582 -19.7582 -19.7572 -19.7572 -19.7566 -19.7566 -7.7935 -7.7935 -7.7660 -7.7660 -7.0992 -7.0992 -7.0402 -7.0402 -5.0503 -5.0503 -4.9019 -4.9019 -3.9133 -3.9133 -3.8304 -3.8304 0.2829 0.2829 0.4550 0.4550 0.8144 0.8144 0.9051 0.9051 1.0751 1.0751 1.2499 1.2499 1.5568 1.5568 1.7960 1.7960 2.4228 2.4228 2.6005 2.6005 2.9428 2.9428 3.1044 3.1044 3.2970 3.2970 3.4651 3.4651 3.7579 3.7579 4.0594 4.0594 5.5481 5.5481 5.5866 5.5866 5.9357 5.9357 6.4162 6.4162 6.6325 6.6325 6.8817 6.8817 7.1185 7.1185 7.5667 7.5667 7.6280 7.6280 7.8481 7.8481 8.1128 8.1128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4733-0.4299 ( 24208 PWs) bands (ev): -47.9935 -47.9935 -47.9934 -47.9934 -47.9919 -47.9919 -47.9919 -47.9919 -47.8951 -47.8951 -47.8951 -47.8951 -47.8949 -47.8949 -47.8949 -47.8949 -20.0496 -20.0496 -20.0495 -20.0495 -20.0394 -20.0394 -20.0392 -20.0392 -19.9475 -19.9475 -19.9465 -19.9465 -19.9450 -19.9450 -19.9443 -19.9443 -19.8811 -19.8811 -19.8805 -19.8805 -19.8677 -19.8677 -19.8674 -19.8674 -19.8511 -19.8511 -19.8509 -19.8509 -19.8474 -19.8474 -19.8472 -19.8472 -19.7737 -19.7737 -19.7723 -19.7723 -19.7714 -19.7714 -19.7699 -19.7699 -19.7590 -19.7590 -19.7577 -19.7577 -19.7573 -19.7573 -19.7566 -19.7566 -7.7627 -7.7627 -7.7513 -7.7513 -7.0814 -7.0814 -7.0439 -7.0439 -5.0752 -5.0752 -4.9691 -4.9691 -3.9271 -3.9271 -3.8777 -3.8777 0.2831 0.2831 0.5812 0.5812 0.6141 0.6141 0.7715 0.7715 0.9290 0.9290 1.1375 1.1375 1.5995 1.5995 1.8820 1.8820 2.6659 2.6659 2.7994 2.7994 3.0892 3.0892 3.1723 3.1723 3.5676 3.5676 3.6843 3.6843 3.7524 3.7524 3.9858 3.9858 5.3510 5.3510 5.7170 5.7170 6.0152 6.0152 6.3367 6.3367 6.6097 6.6097 6.8069 6.8069 7.4372 7.4372 7.6593 7.6593 7.7368 7.7368 7.8747 7.8747 8.0287 8.0287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.4942 ev ! total energy = -942.71104744 Ry Harris-Foulkes estimate = -942.71104744 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -667.28201399 Ry hartree contribution = 364.62268083 Ry xc contribution = -210.43582939 Ry ewald contribution = -429.61588490 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaAs.save init_run : 7.06s CPU 7.23s WALL ( 1 calls) electrons : 213.08s CPU 220.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 6.24s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 184.37s CPU 191.65s WALL ( 11 calls) sum_band : 27.92s CPU 28.11s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 0.40s CPU 0.42s WALL ( 11 calls) mix_rho : 0.15s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.64s WALL ( 437 calls) cegterg : 178.33s CPU 185.36s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.38s WALL ( 209 calls) addusdens : 0.39s CPU 0.44s WALL ( 11 calls) Called by *egterg: h_psi : 124.68s CPU 125.50s WALL ( 869 calls) s_psi : 7.08s CPU 7.06s WALL ( 869 calls) g_psi : 0.45s CPU 0.43s WALL ( 641 calls) cdiaghg : 20.38s CPU 20.57s WALL ( 831 calls) cegterg:over : 10.82s CPU 10.86s WALL ( 641 calls) cegterg:upda : 9.89s CPU 9.92s WALL ( 641 calls) cegterg:last : 3.85s CPU 3.85s WALL ( 209 calls) cdiaghg:chol : 1.32s CPU 1.27s WALL ( 831 calls) cdiaghg:inve : 0.89s CPU 0.94s WALL ( 831 calls) cdiaghg:para : 1.63s CPU 1.71s WALL ( 1662 calls) Called by h_psi: h_psi:vloc : 108.43s CPU 109.22s WALL ( 869 calls) h_psi:vnl : 14.94s CPU 14.93s WALL ( 869 calls) add_vuspsi : 6.58s CPU 6.62s WALL ( 869 calls) General routines calbec : 11.63s CPU 11.50s WALL ( 1078 calls) fft : 0.29s CPU 0.30s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 121.52s CPU 122.31s WALL ( 340688 calls) interpolate : 0.14s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 35.96s CPU 35.80s WALL ( 341111 calls) PWSCF : 3m48.69s CPU 4m 1.52s WALL This run was terminated on: 19:40:12 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=