Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:56:51 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 163 163 43 9349 9349 1273 Max 164 164 44 9352 9352 1275 Sum 5877 5877 1567 336627 336627 45851 bravais-lattice index = 14 lattice parameter (alat) = 15.2058 a.u. unit-cell volume = 3481.4546 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 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)= 15.205816 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.078522 celldm(5)= -0.078522 celldm(6)= -0.078522 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.078522 0.996912 0.000000 ) a(3) = ( -0.078522 -0.084949 0.993286 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.078765 0.085788 ) b(2) = ( 0.000000 1.003097 0.085788 ) b(3) = ( 0.000000 0.000000 1.006759 ) 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 PseudoPot. # 3 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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) Ba 10.00 137.32700 Ba( 1.00) 2 Sym. Ops., with inversion, found 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3355863), wk = 0.0740741 k( 3) = ( 0.0000000 0.3343657 0.0285962), wk = 0.0740741 k( 4) = ( 0.0000000 0.3343657 0.3641825), wk = 0.0740741 k( 5) = ( 0.0000000 0.3343657 -0.3069901), wk = 0.0740741 k( 6) = ( 0.3333333 0.0262549 0.0285962), wk = 0.0740741 k( 7) = ( 0.3333333 0.0262549 0.3641825), wk = 0.0740741 k( 8) = ( 0.3333333 0.0262549 -0.3069901), wk = 0.0740741 k( 9) = ( 0.3333333 0.3606206 0.0571923), wk = 0.0740741 k( 10) = ( 0.3333333 0.3606206 0.3927786), wk = 0.0740741 k( 11) = ( 0.3333333 0.3606206 -0.2783940), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3081108 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3081108 0.3355863), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3081108 -0.3355863), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 336627 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.12 Mb ( 2354, 226) NL pseudopotentials 13.54 Mb ( 1177, 754) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9352) G-vector shells 0.06 Mb ( 7246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 32.47 Mb ( 2354, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 5.20 Mb ( 754, 2, 226) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 187.89171, renormalised to 188.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 23.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 107.6 secs total energy = -1296.24798265 Ry Harris-Foulkes estimate = -1317.98058506 Ry estimated scf accuracy < 25.18371026 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 214.3 secs total energy = -1298.87801850 Ry Harris-Foulkes estimate = -1380.17028087 Ry estimated scf accuracy < 294.01108561 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 284.3 secs total energy = -1315.18551693 Ry Harris-Foulkes estimate = -1316.71010016 Ry estimated scf accuracy < 26.85346414 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 332.1 secs total energy = -1314.30477814 Ry Harris-Foulkes estimate = -1315.94336569 Ry estimated scf accuracy < 14.72744407 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-03, avg # of iterations = 1.0 total cpu time spent up to now is 379.9 secs total energy = -1315.14416058 Ry Harris-Foulkes estimate = -1315.16076749 Ry estimated scf accuracy < 1.77865015 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 6.9 total cpu time spent up to now is 440.1 secs total energy = -1315.15044025 Ry Harris-Foulkes estimate = -1315.15791991 Ry estimated scf accuracy < 1.00160158 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 2.9 total cpu time spent up to now is 491.5 secs total energy = -1315.04801723 Ry Harris-Foulkes estimate = -1315.34208157 Ry estimated scf accuracy < 7.39680812 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.2 total cpu time spent up to now is 539.8 secs total energy = -1315.11796019 Ry Harris-Foulkes estimate = -1315.21240360 Ry estimated scf accuracy < 4.34568719 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 587.6 secs total energy = -1315.11682234 Ry Harris-Foulkes estimate = -1315.16106942 Ry estimated scf accuracy < 0.42548916 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.8 total cpu time spent up to now is 637.2 secs total energy = -1315.13066333 Ry Harris-Foulkes estimate = -1315.13609559 Ry estimated scf accuracy < 0.24274823 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 685.0 secs total energy = -1315.13043726 Ry Harris-Foulkes estimate = -1315.13442014 Ry estimated scf accuracy < 0.04815971 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 7.7 total cpu time spent up to now is 748.5 secs total energy = -1315.13247871 Ry Harris-Foulkes estimate = -1315.13259354 Ry estimated scf accuracy < 0.00285071 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 5.5 total cpu time spent up to now is 810.3 secs total energy = -1315.13266520 Ry Harris-Foulkes estimate = -1315.13268780 Ry estimated scf accuracy < 0.00009252 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.1 total cpu time spent up to now is 871.5 secs total energy = -1315.13269362 Ry Harris-Foulkes estimate = -1315.13269856 Ry estimated scf accuracy < 0.00006241 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 919.3 secs total energy = -1315.13269628 Ry Harris-Foulkes estimate = -1315.13269724 Ry estimated scf accuracy < 0.00002139 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 1.1 total cpu time spent up to now is 967.4 secs total energy = -1315.13269682 Ry Harris-Foulkes estimate = -1315.13269739 Ry estimated scf accuracy < 0.00000394 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1017.6 secs total energy = -1315.13269653 Ry Harris-Foulkes estimate = -1315.13269727 Ry estimated scf accuracy < 0.00000733 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1068.7 secs total energy = -1315.13269588 Ry Harris-Foulkes estimate = -1315.13269851 Ry estimated scf accuracy < 0.00009145 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 1.7 total cpu time spent up to now is 1118.0 secs total energy = -1315.13269716 Ry Harris-Foulkes estimate = -1315.13269720 Ry estimated scf accuracy < 0.00000015 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1180.2 secs total energy = -1315.13269719 Ry Harris-Foulkes estimate = -1315.13269720 Ry estimated scf accuracy < 0.00000014 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1228.1 secs total energy = -1315.13269718 Ry Harris-Foulkes estimate = -1315.13269721 Ry estimated scf accuracy < 0.00000129 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1276.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42101 PWs) bands (ev): -62.5024 -62.5024 -62.5013 -62.5013 -62.2875 -62.2875 -62.2865 -62.2865 -34.5469 -34.5469 -34.5466 -34.5466 -34.3545 -34.3545 -34.3543 -34.3543 -33.5753 -33.5753 -33.5752 -33.5752 -33.5599 -33.5599 -33.5586 -33.5586 -33.4267 -33.4267 -33.4245 -33.4245 -33.2874 -33.2874 -33.2873 -33.2873 -18.3765 -18.3765 -18.3406 -18.3406 -18.3406 -18.3406 -18.3138 -18.3138 -18.3138 -18.3138 -18.3102 -18.3102 -5.4067 -5.4067 -5.2921 -5.2921 -5.2893 -5.2893 -5.2829 -5.2829 -5.2612 -5.2612 -5.0351 -5.0351 -4.3837 -4.3837 -4.3231 -4.3231 -4.1566 -4.1566 -3.9291 -3.9291 -3.8969 -3.8969 -3.7867 -3.7867 -3.7842 -3.7842 -3.5099 -3.5099 -3.4748 -3.4748 -3.4748 -3.4748 -3.3198 -3.3198 -3.2009 -3.2009 -2.9801 -2.9801 -2.9777 -2.9777 -2.7471 -2.7471 -2.7096 -2.7096 -2.6947 -2.6947 -2.5519 -2.5519 -2.4732 -2.4732 -2.2594 -2.2594 -2.1877 -2.1877 -2.1460 -2.1460 -2.1016 -2.1016 -1.9732 -1.9732 3.6850 3.6850 3.9984 3.9984 4.2612 4.2612 4.3532 4.3532 4.8799 4.8799 4.8961 4.8961 4.8985 4.8985 4.9035 4.9035 5.3306 5.3306 5.3418 5.3418 5.3422 5.3422 5.5221 5.5221 5.6348 5.6348 5.6492 5.6492 5.7003 5.7003 5.7249 5.7249 5.8713 5.8713 5.9280 5.9280 5.9410 5.9410 5.9865 5.9865 5.9947 5.9947 6.3299 6.3299 6.3361 6.3361 6.3372 6.3372 6.3640 6.3640 7.0167 7.0167 7.0622 7.0622 7.1739 7.1739 7.1785 7.1785 7.1902 7.1902 7.2511 7.2511 7.4440 7.4440 7.4935 7.4935 7.5950 7.5950 7.6589 7.6589 8.0065 8.0065 8.2687 8.2687 8.9873 8.9873 9.0125 9.0125 9.0911 9.0911 9.1001 9.1001 9.2123 9.2123 9.2831 9.2831 9.2984 9.2984 9.3196 9.3196 9.3560 9.3560 9.4313 9.4313 9.7162 9.7162 10.1622 10.1622 10.1786 10.1786 10.2520 10.2520 10.2601 10.2601 10.5856 10.5856 10.5874 10.5874 10.8521 10.8521 10.8650 10.8650 11.5267 11.5267 11.6359 11.6359 11.7324 11.7324 12.3752 12.3752 12.4159 12.4159 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 0.9999 0.9999 0.9999 0.9999 0.6996 0.6996 0.0127 0.0127 0.0041 0.0041 0.0009 0.0009 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 0.0000 0.3356 ( 42066 PWs) bands (ev): -62.5016 -62.5016 -62.5015 -62.5015 -62.2867 -62.2867 -62.2866 -62.2866 -34.5468 -34.5468 -34.5466 -34.5466 -34.3543 -34.3543 -34.3543 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6.0006 6.1812 6.1812 6.1915 6.1915 6.3148 6.3148 6.4413 6.4413 6.4711 6.4711 6.6383 6.6383 6.9177 6.9177 6.9664 6.9664 6.9904 6.9904 7.0550 7.0550 7.1340 7.1340 7.2115 7.2115 7.3247 7.3247 7.4198 7.4198 7.4753 7.4753 7.5609 7.5609 7.6469 7.6469 8.6310 8.6310 8.9680 8.9680 9.0306 9.0306 9.0435 9.0435 9.0843 9.0843 9.1044 9.1044 9.2539 9.2539 9.2841 9.2841 9.4294 9.4294 9.4376 9.4376 9.5361 9.5361 9.6608 9.6608 10.2368 10.2368 10.3093 10.3093 10.3881 10.3881 10.4036 10.4036 10.6461 10.6461 10.7566 10.7566 10.8935 10.8935 10.9221 10.9221 11.7673 11.7673 11.7748 11.7748 11.8513 11.8513 12.0432 12.0432 12.3162 12.3162 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 0.9998 0.9998 0.0989 0.0989 0.0118 0.0118 0.0000 0.0000 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-2.8802 -2.7428 -2.7428 -2.6049 -2.6049 -2.5322 -2.5322 -2.4246 -2.4246 -2.3772 -2.3772 -2.2822 -2.2822 -2.1529 -2.1529 -2.0932 -2.0932 -2.0250 -2.0250 3.9096 3.9096 4.2159 4.2159 4.2432 4.2432 4.4027 4.4027 4.7875 4.7875 4.7950 4.7950 5.0538 5.0538 5.1085 5.1085 5.1531 5.1531 5.1997 5.1997 5.3851 5.3851 5.3910 5.3910 5.4914 5.4914 5.5350 5.5350 5.6369 5.6369 5.6630 5.6630 5.7507 5.7507 5.8136 5.8136 6.0006 6.0006 6.1812 6.1812 6.1915 6.1915 6.3148 6.3148 6.4413 6.4413 6.4711 6.4711 6.6383 6.6383 6.9177 6.9177 6.9664 6.9664 6.9904 6.9904 7.0550 7.0550 7.1340 7.1340 7.2115 7.2115 7.3247 7.3247 7.4198 7.4198 7.4753 7.4753 7.5609 7.5609 7.6469 7.6469 8.6310 8.6310 8.9680 8.9680 9.0306 9.0306 9.0435 9.0435 9.0843 9.0843 9.1044 9.1044 9.2539 9.2539 9.2841 9.2841 9.4294 9.4294 9.4376 9.4376 9.5361 9.5361 9.6608 9.6608 10.2368 10.2368 10.3093 10.3093 10.3881 10.3881 10.4036 10.4036 10.6461 10.6461 10.7566 10.7566 10.8935 10.8935 10.9221 10.9221 11.7673 11.7673 11.7748 11.7748 11.8513 11.8513 12.0432 12.0432 12.3162 12.3162 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 0.9998 0.9998 0.0989 0.0989 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3344 0.3642 ( 42072 PWs) bands (ev): -62.5016 -62.5016 -62.5015 -62.5015 -62.2867 -62.2867 -62.2867 -62.2867 -34.5468 -34.5468 -34.5466 -34.5466 -34.3544 -34.3544 -34.3543 -34.3543 -33.5752 -33.5752 -33.5752 -33.5752 -33.5596 -33.5596 -33.5588 -33.5588 -33.4261 -33.4261 -33.4250 -33.4250 -33.2873 -33.2873 -33.2873 -33.2873 -18.3566 -18.3566 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7.2318 7.3076 7.3076 7.3946 7.3946 7.5342 7.5342 7.5707 7.5707 7.7154 7.7154 8.6894 8.6894 8.8893 8.8893 8.9407 8.9407 9.0396 9.0396 9.1172 9.1172 9.1394 9.1394 9.2572 9.2572 9.3274 9.3274 9.4365 9.4365 9.4832 9.4832 9.5679 9.5679 9.6688 9.6688 10.3632 10.3632 10.3693 10.3693 10.4077 10.4077 10.4681 10.4681 10.7414 10.7414 10.7939 10.7939 10.9973 10.9973 11.0817 11.0817 11.5333 11.5333 11.7672 11.7672 12.1107 12.1107 12.1666 12.1666 12.2654 12.2654 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3344-0.3070 ( 42072 PWs) bands (ev): -62.5020 -62.5020 -62.5011 -62.5011 -62.2871 -62.2871 -62.2862 -62.2862 -34.5470 -34.5470 -34.5464 -34.5464 -34.3544 -34.3544 -34.3543 -34.3543 -33.5753 -33.5753 -33.5750 -33.5750 -33.5600 -33.5600 -33.5584 -33.5584 -33.4266 -33.4266 -33.4246 -33.4246 -33.2874 -33.2874 -33.2872 -33.2872 -18.3631 -18.3631 -18.3427 -18.3427 -18.3350 -18.3350 -18.3272 -18.3272 -18.3152 -18.3152 -18.3126 -18.3126 -5.3705 -5.3705 -5.3387 -5.3387 -5.2747 -5.2747 -5.2549 -5.2549 -5.2345 -5.2345 -5.1978 -5.1978 -4.3352 -4.3352 -4.2594 -4.2594 -4.1129 -4.1129 -4.0292 -4.0292 -3.8787 -3.8787 -3.7850 -3.7850 -3.7073 -3.7073 -3.6184 -3.6184 -3.5020 -3.5020 -3.3014 -3.3014 -3.1940 -3.1940 -3.1196 -3.1196 -2.9752 -2.9752 -2.9194 -2.9194 -2.8109 -2.8109 -2.7335 -2.7335 -2.6596 -2.6596 -2.4947 -2.4947 -2.4331 -2.4331 -2.3481 -2.3481 -2.3187 -2.3187 -2.2724 -2.2724 -2.1688 -2.1688 -2.0758 -2.0758 3.9933 3.9933 4.1220 4.1220 4.3531 4.3531 4.4312 4.4312 4.9517 4.9517 5.0034 5.0034 5.0149 5.0149 5.0722 5.0722 5.2714 5.2714 5.2796 5.2796 5.3522 5.3522 5.4584 5.4584 5.4922 5.4922 5.5320 5.5320 5.5841 5.5841 5.6234 5.6234 5.6996 5.6996 5.7435 5.7435 5.8468 5.8468 5.9953 5.9953 6.1989 6.1989 6.2259 6.2259 6.3801 6.3801 6.4288 6.4288 6.5668 6.5668 6.7235 6.7235 6.7910 6.7910 6.9405 6.9405 7.0531 7.0531 7.1004 7.1004 7.3003 7.3003 7.4363 7.4363 7.4803 7.4803 7.5205 7.5205 7.7325 7.7325 7.8665 7.8665 8.3216 8.3216 8.8527 8.8527 9.0342 9.0342 9.1327 9.1327 9.1781 9.1781 9.2152 9.2152 9.2373 9.2373 9.2727 9.2727 9.3673 9.3673 9.4086 9.4086 9.5597 9.5597 9.7174 9.7174 10.1849 10.1849 10.2505 10.2505 10.3998 10.3998 10.4760 10.4760 10.7095 10.7095 10.7191 10.7191 11.0144 11.0144 11.1223 11.1223 11.4915 11.4915 11.7532 11.7532 12.0290 12.0290 12.2928 12.2928 12.4286 12.4287 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 0.9988 0.9988 0.9665 0.9665 0.6530 0.6530 0.2708 0.2708 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0263 0.0286 ( 42066 PWs) bands (ev): -62.5016 -62.5016 -62.5015 -62.5015 -62.2867 -62.2867 -62.2866 -62.2866 -34.5468 -34.5468 -34.5466 -34.5466 -34.3543 -34.3543 -34.3543 -34.3543 -33.5752 -33.5752 -33.5751 -33.5751 -33.5595 -33.5595 -33.5588 -33.5588 -33.4261 -33.4261 -33.4250 -33.4250 -33.2873 -33.2873 -33.2873 -33.2873 -18.3676 -18.3676 -18.3497 -18.3497 -18.3338 -18.3338 -18.3204 -18.3204 -18.3129 -18.3129 -18.3111 -18.3111 -5.3811 -5.3811 -5.3191 -5.3191 -5.2963 -5.2963 -5.2827 -5.2827 -5.2235 -5.2235 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9.2539 9.2841 9.2841 9.4294 9.4294 9.4376 9.4376 9.5361 9.5361 9.6608 9.6608 10.2368 10.2368 10.3093 10.3093 10.3881 10.3881 10.4036 10.4036 10.6461 10.6461 10.7566 10.7566 10.8935 10.8935 10.9221 10.9221 11.7673 11.7673 11.7748 11.7748 11.8513 11.8513 12.0432 12.0432 12.3162 12.3162 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 0.9998 0.9998 0.0989 0.0989 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0263 0.3642 ( 42072 PWs) bands (ev): -62.5016 -62.5016 -62.5015 -62.5015 -62.2867 -62.2867 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5.4385 5.4672 5.4672 5.5821 5.5821 5.6513 5.6513 5.6655 5.6655 5.7891 5.7891 6.0624 6.0624 6.1708 6.1708 6.1837 6.1837 6.3395 6.3395 6.4625 6.4625 6.4928 6.4928 6.6615 6.6615 6.7197 6.7197 6.7714 6.7714 6.8863 6.8863 6.9443 6.9443 7.1282 7.1282 7.2318 7.2318 7.3076 7.3076 7.3946 7.3946 7.5342 7.5342 7.5707 7.5707 7.7154 7.7154 8.6894 8.6894 8.8893 8.8893 8.9407 8.9407 9.0396 9.0396 9.1172 9.1172 9.1394 9.1394 9.2572 9.2572 9.3274 9.3274 9.4365 9.4365 9.4832 9.4832 9.5679 9.5679 9.6688 9.6688 10.3632 10.3632 10.3693 10.3693 10.4077 10.4077 10.4681 10.4681 10.7414 10.7414 10.7939 10.7939 10.9973 10.9973 11.0817 11.0817 11.5333 11.5333 11.7672 11.7672 12.1107 12.1107 12.1666 12.1666 12.2654 12.2654 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 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1.0000 1.0000 0.9996 0.9996 0.9980 0.9980 0.0790 0.0790 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0263-0.3070 ( 42072 PWs) bands (ev): -62.5020 -62.5020 -62.5011 -62.5011 -62.2871 -62.2871 -62.2862 -62.2862 -34.5470 -34.5470 -34.5464 -34.5464 -34.3544 -34.3544 -34.3543 -34.3543 -33.5753 -33.5753 -33.5750 -33.5750 -33.5600 -33.5600 -33.5584 -33.5584 -33.4266 -33.4266 -33.4246 -33.4246 -33.2874 -33.2874 -33.2872 -33.2872 -18.3631 -18.3631 -18.3427 -18.3427 -18.3350 -18.3350 -18.3272 -18.3272 -18.3152 -18.3152 -18.3126 -18.3126 -5.3705 -5.3705 -5.3387 -5.3387 -5.2747 -5.2747 -5.2549 -5.2549 -5.2345 -5.2345 -5.1978 -5.1978 -4.3352 -4.3352 -4.2594 -4.2594 -4.1129 -4.1129 -4.0292 -4.0292 -3.8787 -3.8787 -3.7850 -3.7850 -3.7073 -3.7073 -3.6184 -3.6184 -3.5020 -3.5020 -3.3014 -3.3014 -3.1940 -3.1940 -3.1196 -3.1196 -2.9752 -2.9752 -2.9194 -2.9194 -2.8109 -2.8109 -2.7335 -2.7335 -2.6596 -2.6596 -2.4947 -2.4947 -2.4331 -2.4331 -2.3481 -2.3481 -2.3187 -2.3187 -2.2724 -2.2724 -2.1688 -2.1688 -2.0758 -2.0758 3.9933 3.9933 4.1220 4.1220 4.3531 4.3531 4.4312 4.4312 4.9517 4.9517 5.0034 5.0034 5.0149 5.0149 5.0722 5.0722 5.2714 5.2714 5.2796 5.2796 5.3522 5.3522 5.4584 5.4584 5.4922 5.4922 5.5320 5.5320 5.5841 5.5841 5.6234 5.6234 5.6996 5.6996 5.7435 5.7435 5.8468 5.8468 5.9953 5.9953 6.1989 6.1989 6.2259 6.2259 6.3801 6.3801 6.4288 6.4288 6.5668 6.5668 6.7235 6.7235 6.7910 6.7910 6.9405 6.9405 7.0531 7.0531 7.1004 7.1004 7.3003 7.3003 7.4363 7.4363 7.4803 7.4803 7.5205 7.5205 7.7325 7.7325 7.8665 7.8665 8.3216 8.3216 8.8527 8.8527 9.0342 9.0342 9.1327 9.1327 9.1781 9.1781 9.2152 9.2152 9.2373 9.2373 9.2727 9.2727 9.3673 9.3673 9.4086 9.4086 9.5597 9.5597 9.7174 9.7174 10.1849 10.1849 10.2505 10.2505 10.3998 10.3998 10.4760 10.4760 10.7095 10.7095 10.7191 10.7191 11.0144 11.0144 11.1223 11.1223 11.4915 11.4915 11.7532 11.7532 12.0290 12.0290 12.2928 12.2928 12.4287 12.4287 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 0.9988 0.9988 0.9665 0.9665 0.6530 0.6530 0.2708 0.2708 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606 0.0572 ( 42072 PWs) bands (ev): -62.5016 -62.5016 -62.5015 -62.5015 -62.2867 -62.2867 -62.2867 -62.2867 -34.5468 -34.5468 -34.5466 -34.5466 -34.3544 -34.3544 -34.3543 -34.3543 -33.5752 -33.5752 -33.5752 -33.5752 -33.5596 -33.5596 -33.5588 -33.5588 -33.4261 -33.4261 -33.4250 -33.4250 -33.2873 -33.2873 -33.2873 -33.2873 -18.3566 -18.3566 -18.3521 -18.3521 -18.3364 -18.3364 -18.3222 -18.3222 -18.3170 -18.3170 -18.3113 -18.3113 -5.4132 -5.4132 -5.3256 -5.3256 -5.2932 -5.2932 -5.2502 -5.2502 -5.2149 -5.2149 -5.1693 -5.1693 -4.3221 -4.3221 -4.2576 -4.2576 -4.1041 -4.1041 -4.0030 -4.0030 -3.9615 -3.9615 -3.8184 -3.8184 -3.6353 -3.6353 -3.5749 -3.5749 -3.4730 -3.4730 -3.3910 -3.3910 -3.1429 -3.1429 -3.1115 -3.1115 -3.0479 -3.0479 -2.8645 -2.8645 -2.8335 -2.8335 -2.7225 -2.7225 -2.6253 -2.6253 -2.5851 -2.5851 -2.4913 -2.4913 -2.4067 -2.4067 -2.2745 -2.2745 -2.2318 -2.2318 -2.1327 -2.1327 -2.0493 -2.0493 4.1551 4.1551 4.1852 4.1852 4.3181 4.3181 4.6263 4.6263 4.7954 4.7954 4.8241 4.8241 4.8902 4.8902 5.1184 5.1184 5.1494 5.1494 5.2429 5.2429 5.2909 5.2909 5.4161 5.4161 5.4385 5.4385 5.4672 5.4672 5.5821 5.5821 5.6513 5.6513 5.6655 5.6655 5.7891 5.7891 6.0624 6.0624 6.1708 6.1708 6.1837 6.1837 6.3395 6.3395 6.4625 6.4625 6.4928 6.4928 6.6615 6.6615 6.7197 6.7197 6.7714 6.7714 6.8863 6.8863 6.9443 6.9443 7.1282 7.1282 7.2318 7.2318 7.3076 7.3076 7.3946 7.3946 7.5342 7.5342 7.5707 7.5707 7.7154 7.7154 8.6894 8.6894 8.8893 8.8893 8.9407 8.9407 9.0396 9.0396 9.1172 9.1172 9.1394 9.1394 9.2572 9.2572 9.3274 9.3274 9.4365 9.4365 9.4832 9.4832 9.5679 9.5679 9.6688 9.6688 10.3632 10.3632 10.3693 10.3693 10.4077 10.4077 10.4681 10.4681 10.7414 10.7414 10.7939 10.7939 10.9973 10.9973 11.0817 11.0817 11.5333 11.5333 11.7672 11.7672 12.1107 12.1107 12.1666 12.1666 12.2654 12.2654 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 0.9996 0.9996 0.9980 0.9980 0.0790 0.0790 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606 0.3928 ( 42038 PWs) bands (ev): -62.5015 -62.5015 -62.5010 -62.5010 -62.2867 -62.2867 -62.2861 -62.2861 -34.5468 -34.5468 -34.5465 -34.5465 -34.3543 -34.3543 -34.3542 -34.3542 -33.5752 -33.5752 -33.5751 -33.5751 -33.5599 -33.5599 -33.5584 -33.5584 -33.4266 -33.4266 -33.4244 -33.4244 -33.2873 -33.2873 -33.2872 -33.2872 -18.3452 -18.3452 -18.3452 -18.3452 -18.3447 -18.3447 -18.3248 -18.3248 -18.3248 -18.3248 -18.3114 -18.3114 -5.4619 -5.4619 -5.3080 -5.3080 -5.3001 -5.3001 -5.2183 -5.2183 -5.2162 -5.2162 -5.1717 -5.1717 -4.3149 -4.3149 -4.2738 -4.2738 -4.1052 -4.1052 -4.0612 -4.0612 -3.9237 -3.9237 -3.7300 -3.7300 -3.7005 -3.7005 -3.6238 -3.6238 -3.3648 -3.3648 -3.2509 -3.2509 -3.1697 -3.1697 -3.1012 -3.1012 -3.0460 -3.0460 -2.8369 -2.8369 -2.7939 -2.7939 -2.7136 -2.7136 -2.7099 -2.7099 -2.6505 -2.6505 -2.5226 -2.5226 -2.4151 -2.4151 -2.3545 -2.3545 -2.2268 -2.2268 -2.1528 -2.1528 -2.0516 -2.0516 4.1549 4.1549 4.3383 4.3383 4.4348 4.4348 4.7058 4.7058 4.8726 4.8726 4.8914 4.8914 4.9847 4.9847 4.9921 4.9921 4.9929 4.9929 5.3239 5.3239 5.3552 5.3552 5.4248 5.4248 5.4634 5.4634 5.4692 5.4692 5.5911 5.5911 5.6015 5.6015 5.6640 5.6640 5.6833 5.6833 5.7000 5.7000 6.1549 6.1549 6.1653 6.1653 6.3482 6.3482 6.3736 6.3736 6.5180 6.5180 6.5291 6.5291 6.5449 6.5449 6.6495 6.6495 6.9252 6.9252 6.9272 6.9272 7.0929 7.0929 7.1392 7.1392 7.5884 7.5884 7.5977 7.5977 7.6558 7.6558 7.6614 7.6614 7.8407 7.8407 8.3890 8.3890 8.8860 8.8860 8.9101 8.9101 9.1712 9.1712 9.1784 9.1784 9.2031 9.2031 9.2610 9.2610 9.2888 9.2888 9.3421 9.3421 9.5325 9.5325 9.5638 9.5638 9.7215 9.7215 10.2503 10.2503 10.2640 10.2640 10.4612 10.4612 10.4738 10.4738 10.8525 10.8525 10.8676 10.8676 11.0907 11.0907 11.0961 11.0961 11.5278 11.5278 11.5281 11.5281 12.1037 12.1037 12.1060 12.1060 12.3598 12.3598 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 0.9795 0.9795 0.9657 0.9657 0.8210 0.8210 0.0609 0.0609 0.0083 0.0083 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 0.0000 0.0000 k = 0.3333 0.3606-0.2784 ( 42045 PWs) bands (ev): -62.5013 -62.5013 -62.5012 -62.5012 -62.2864 -62.2864 -62.2864 -62.2864 -34.5468 -34.5468 -34.5465 -34.5465 -34.3543 -34.3543 -34.3543 -34.3543 -33.5751 -33.5751 -33.5751 -33.5751 -33.5595 -33.5595 -33.5588 -33.5588 -33.4260 -33.4260 -33.4250 -33.4250 -33.2873 -33.2873 -33.2872 -33.2872 -18.3551 -18.3551 -18.3424 -18.3424 -18.3334 -18.3334 -18.3281 -18.3281 -18.3199 -18.3199 -18.3169 -18.3169 -5.3745 -5.3745 -5.3390 -5.3390 -5.2778 -5.2778 -5.2523 -5.2523 -5.2275 -5.2275 -5.2147 -5.2147 -4.3609 -4.3609 -4.3037 -4.3037 -4.0300 -4.0300 -4.0106 -4.0106 -3.9136 -3.9136 -3.8840 -3.8840 -3.6512 -3.6512 -3.5880 -3.5880 -3.4015 -3.4015 -3.2662 -3.2662 -3.1549 -3.1549 -3.0654 -3.0654 -2.9755 -2.9755 -2.8916 -2.8916 -2.8282 -2.8282 -2.7182 -2.7182 -2.6162 -2.6162 -2.5564 -2.5564 -2.5029 -2.5029 -2.4198 -2.4198 -2.3854 -2.3854 -2.3120 -2.3120 -2.1264 -2.1264 -2.1208 -2.1208 4.1997 4.1997 4.2282 4.2282 4.3508 4.3508 4.5435 4.5435 4.7890 4.7890 4.9599 4.9599 5.0162 5.0162 5.0748 5.0748 5.1761 5.1761 5.2739 5.2739 5.3123 5.3123 5.3532 5.3532 5.3997 5.3997 5.4375 5.4375 5.5211 5.5211 5.5842 5.5842 5.6180 5.6180 5.6413 5.6413 6.0700 6.0700 6.2043 6.2043 6.2699 6.2699 6.4273 6.4273 6.4409 6.4409 6.5294 6.5294 6.6017 6.6017 6.6952 6.6952 6.8400 6.8400 6.8915 6.8915 6.9881 6.9881 7.1957 7.1957 7.2561 7.2561 7.2925 7.2925 7.3143 7.3143 7.3700 7.3700 7.5956 7.5956 7.7397 7.7397 8.6601 8.6601 8.9510 8.9510 9.0458 9.0458 9.0605 9.0605 9.0729 9.0729 9.1363 9.1363 9.3555 9.3555 9.4523 9.4523 9.4565 9.4565 9.5079 9.5079 9.5281 9.5281 9.6543 9.6543 10.0686 10.0686 10.1645 10.1645 10.2684 10.2684 10.3118 10.3118 10.8864 10.8864 10.9610 10.9610 11.0016 11.0016 11.1079 11.1079 11.7073 11.7073 11.8049 11.8049 11.9579 11.9579 12.1851 12.1851 12.3642 12.3642 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 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3081-0.0000 ( 42072 PWs) bands (ev): -62.5020 -62.5020 -62.5011 -62.5011 -62.2871 -62.2871 -62.2862 -62.2862 -34.5470 -34.5470 -34.5464 -34.5464 -34.3544 -34.3544 -34.3543 -34.3543 -33.5753 -33.5753 -33.5750 -33.5750 -33.5600 -33.5600 -33.5584 -33.5584 -33.4266 -33.4266 -33.4246 -33.4246 -33.2874 -33.2874 -33.2872 -33.2872 -18.3631 -18.3631 -18.3427 -18.3427 -18.3350 -18.3350 -18.3272 -18.3272 -18.3152 -18.3152 -18.3126 -18.3126 -5.3705 -5.3705 -5.3387 -5.3387 -5.2747 -5.2747 -5.2549 -5.2549 -5.2345 -5.2345 -5.1978 -5.1978 -4.3352 -4.3352 -4.2594 -4.2594 -4.1129 -4.1129 -4.0292 -4.0292 -3.8787 -3.8787 -3.7850 -3.7850 -3.7073 -3.7073 -3.6184 -3.6184 -3.5020 -3.5020 -3.3014 -3.3014 -3.1940 -3.1940 -3.1196 -3.1196 -2.9752 -2.9752 -2.9194 -2.9194 -2.8109 -2.8109 -2.7335 -2.7335 -2.6596 -2.6596 -2.4947 -2.4947 -2.4331 -2.4331 -2.3481 -2.3481 -2.3187 -2.3187 -2.2724 -2.2724 -2.1688 -2.1688 -2.0758 -2.0758 3.9933 3.9933 4.1220 4.1220 4.3531 4.3531 4.4312 4.4312 4.9517 4.9517 5.0034 5.0034 5.0149 5.0149 5.0722 5.0722 5.2714 5.2714 5.2796 5.2796 5.3522 5.3522 5.4584 5.4584 5.4922 5.4922 5.5320 5.5320 5.5841 5.5841 5.6234 5.6234 5.6996 5.6996 5.7435 5.7435 5.8468 5.8468 5.9953 5.9953 6.1989 6.1989 6.2259 6.2259 6.3801 6.3801 6.4288 6.4288 6.5668 6.5668 6.7235 6.7235 6.7910 6.7910 6.9405 6.9405 7.0531 7.0531 7.1004 7.1004 7.3003 7.3003 7.4363 7.4363 7.4803 7.4803 7.5205 7.5205 7.7325 7.7325 7.8665 7.8665 8.3216 8.3216 8.8527 8.8527 9.0342 9.0342 9.1327 9.1327 9.1781 9.1781 9.2152 9.2152 9.2373 9.2373 9.2727 9.2727 9.3673 9.3673 9.4086 9.4086 9.5597 9.5597 9.7174 9.7174 10.1849 10.1849 10.2505 10.2505 10.3998 10.3998 10.4760 10.4760 10.7095 10.7095 10.7191 10.7191 11.0144 11.0144 11.1223 11.1223 11.4915 11.4915 11.7532 11.7532 12.0290 12.0290 12.2928 12.2928 12.4286 12.4287 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 0.9988 0.9988 0.9665 0.9665 0.6530 0.6530 0.2708 0.2708 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3081 0.3356 ( 42045 PWs) bands (ev): -62.5013 -62.5013 -62.5012 -62.5012 -62.2864 -62.2864 -62.2864 -62.2864 -34.5468 -34.5468 -34.5465 -34.5465 -34.3543 -34.3543 -34.3543 -34.3543 -33.5751 -33.5751 -33.5751 -33.5751 -33.5595 -33.5595 -33.5588 -33.5588 -33.4260 -33.4260 -33.4250 -33.4250 -33.2873 -33.2873 -33.2872 -33.2872 -18.3551 -18.3551 -18.3424 -18.3424 -18.3334 -18.3334 -18.3281 -18.3281 -18.3199 -18.3199 -18.3170 -18.3170 -5.3745 -5.3745 -5.3390 -5.3390 -5.2778 -5.2778 -5.2523 -5.2523 -5.2275 -5.2275 -5.2147 -5.2147 -4.3609 -4.3609 -4.3037 -4.3037 -4.0300 -4.0300 -4.0106 -4.0106 -3.9136 -3.9136 -3.8840 -3.8840 -3.6512 -3.6512 -3.5880 -3.5880 -3.4015 -3.4015 -3.2662 -3.2662 -3.1549 -3.1549 -3.0654 -3.0654 -2.9755 -2.9755 -2.8916 -2.8916 -2.8282 -2.8282 -2.7182 -2.7182 -2.6162 -2.6162 -2.5563 -2.5563 -2.5029 -2.5029 -2.4198 -2.4198 -2.3854 -2.3854 -2.3120 -2.3120 -2.1264 -2.1264 -2.1208 -2.1208 4.1997 4.1997 4.2282 4.2282 4.3508 4.3508 4.5435 4.5435 4.7890 4.7890 4.9599 4.9599 5.0162 5.0162 5.0748 5.0748 5.1761 5.1761 5.2739 5.2739 5.3123 5.3123 5.3532 5.3532 5.3997 5.3997 5.4375 5.4375 5.5211 5.5211 5.5842 5.5842 5.6180 5.6180 5.6413 5.6413 6.0700 6.0700 6.2043 6.2043 6.2699 6.2699 6.4273 6.4273 6.4409 6.4409 6.5294 6.5294 6.6017 6.6017 6.6952 6.6952 6.8400 6.8400 6.8915 6.8915 6.9881 6.9881 7.1957 7.1957 7.2561 7.2561 7.2925 7.2925 7.3143 7.3143 7.3700 7.3700 7.5956 7.5956 7.7397 7.7397 8.6601 8.6601 8.9510 8.9510 9.0458 9.0458 9.0605 9.0605 9.0729 9.0729 9.1363 9.1363 9.3555 9.3555 9.4523 9.4523 9.4565 9.4565 9.5079 9.5079 9.5281 9.5281 9.6543 9.6543 10.0686 10.0686 10.1645 10.1645 10.2684 10.2684 10.3118 10.3118 10.8864 10.8864 10.9610 10.9610 11.0016 11.0016 11.1079 11.1079 11.7073 11.7073 11.8049 11.8049 11.9578 11.9578 12.1851 12.1851 12.3641 12.3642 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 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3081-0.3356 ( 42045 PWs) bands (ev): -62.5013 -62.5013 -62.5012 -62.5012 -62.2864 -62.2864 -62.2864 -62.2864 -34.5468 -34.5468 -34.5465 -34.5465 -34.3543 -34.3543 -34.3543 -34.3543 -33.5751 -33.5751 -33.5751 -33.5751 -33.5595 -33.5595 -33.5588 -33.5588 -33.4260 -33.4260 -33.4250 -33.4250 -33.2873 -33.2873 -33.2872 -33.2872 -18.3551 -18.3551 -18.3424 -18.3424 -18.3334 -18.3334 -18.3281 -18.3281 -18.3199 -18.3199 -18.3169 -18.3169 -5.3745 -5.3745 -5.3390 -5.3390 -5.2778 -5.2778 -5.2523 -5.2523 -5.2275 -5.2275 -5.2147 -5.2147 -4.3609 -4.3609 -4.3037 -4.3037 -4.0300 -4.0300 -4.0106 -4.0106 -3.9136 -3.9136 -3.8840 -3.8840 -3.6512 -3.6512 -3.5880 -3.5880 -3.4015 -3.4015 -3.2662 -3.2662 -3.1549 -3.1549 -3.0654 -3.0654 -2.9755 -2.9755 -2.8916 -2.8916 -2.8282 -2.8282 -2.7182 -2.7182 -2.6162 -2.6162 -2.5564 -2.5564 -2.5029 -2.5029 -2.4198 -2.4198 -2.3854 -2.3854 -2.3120 -2.3120 -2.1264 -2.1264 -2.1208 -2.1208 4.1997 4.1997 4.2282 4.2282 4.3508 4.3508 4.5435 4.5435 4.7890 4.7890 4.9599 4.9599 5.0162 5.0162 5.0748 5.0748 5.1761 5.1761 5.2739 5.2739 5.3123 5.3123 5.3532 5.3532 5.3997 5.3997 5.4375 5.4375 5.5211 5.5211 5.5842 5.5842 5.6180 5.6180 5.6413 5.6413 6.0700 6.0700 6.2043 6.2043 6.2699 6.2699 6.4273 6.4273 6.4409 6.4409 6.5294 6.5294 6.6017 6.6017 6.6952 6.6952 6.8400 6.8400 6.8915 6.8915 6.9881 6.9881 7.1957 7.1957 7.2561 7.2561 7.2925 7.2925 7.3143 7.3143 7.3700 7.3700 7.5956 7.5956 7.7397 7.7397 8.6601 8.6601 8.9510 8.9510 9.0458 9.0458 9.0605 9.0605 9.0729 9.0729 9.1363 9.1363 9.3555 9.3555 9.4523 9.4523 9.4565 9.4565 9.5079 9.5079 9.5281 9.5281 9.6543 9.6543 10.0686 10.0686 10.1645 10.1645 10.2684 10.2684 10.3118 10.3118 10.8864 10.8864 10.9610 10.9610 11.0016 11.0016 11.1079 11.1079 11.7073 11.7073 11.8049 11.8049 11.9578 11.9578 12.1851 12.1851 12.3641 12.3642 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 0.9984 0.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2238 ev ! total energy = -1315.13269719 Ry Harris-Foulkes estimate = -1315.13269720 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -595.52449582 Ry hartree contribution = 373.77620537 Ry xc contribution = -262.56453056 Ry ewald contribution = -830.81869334 Ry smearing contrib. (-TS) = -0.00118284 Ry convergence has been achieved in 22 iterations Writing output data file Ba3xCrS3x2.save init_run : 26.20s CPU 19.59s WALL ( 1 calls) electrons : 1709.81s CPU 1252.52s WALL ( 1 calls) Called by init_run: wfcinit : 22.98s CPU 17.33s WALL ( 1 calls) potinit : 0.40s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 1248.36s CPU 1009.41s WALL ( 22 calls) sum_band : 432.88s CPU 224.27s WALL ( 22 calls) v_of_rho : 0.92s CPU 0.47s WALL ( 23 calls) v_h : 0.09s CPU 0.04s WALL ( 23 calls) v_xc : 0.83s CPU 0.43s WALL ( 23 calls) newd : 26.92s CPU 17.79s WALL ( 23 calls) mix_rho : 1.12s CPU 0.57s WALL ( 22 calls) Called by c_bands: init_us_2 : 12.02s CPU 6.31s WALL ( 630 calls) cegterg : 1089.85s CPU 926.12s WALL ( 308 calls) Called by sum_band: sum_band:bec : 24.58s CPU 12.46s WALL ( 308 calls) addusdens : 15.68s CPU 10.54s WALL ( 22 calls) Called by *egterg: h_psi : 724.52s CPU 559.86s WALL ( 1162 calls) s_psi : 99.62s CPU 99.51s WALL ( 1162 calls) g_psi : 2.23s CPU 2.19s WALL ( 840 calls) cdiaghg : 92.78s CPU 94.20s WALL ( 1148 calls) cegterg:over : 58.70s CPU 58.70s WALL ( 840 calls) cegterg:upda : 50.38s CPU 52.89s WALL ( 840 calls) cegterg:last : 26.15s CPU 26.14s WALL ( 319 calls) cdiaghg:chol : 6.15s CPU 6.27s WALL ( 1148 calls) cdiaghg:inve : 4.68s CPU 4.80s WALL ( 1148 calls) cdiaghg:para : 9.12s CPU 9.31s WALL ( 2296 calls) Called by h_psi: h_psi:vloc : 532.39s CPU 368.33s WALL ( 1162 calls) h_psi:vnl : 186.48s CPU 186.50s WALL ( 1162 calls) add_vuspsi : 99.15s CPU 99.16s WALL ( 1162 calls) General routines calbec : 202.48s CPU 145.82s WALL ( 1470 calls) fft : 3.29s CPU 1.69s WALL ( 433 calls) fftw : 755.06s CPU 471.99s WALL ( 784664 calls) Parallel routines fft_scatter : 133.02s CPU 109.33s WALL ( 785097 calls) PWSCF : 29m14.90s CPU 21m38.36s WALL This run was terminated on: 19:18:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=