Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:40 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 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 79 79 21 9827 9827 1385 Max 80 80 22 9836 9836 1394 Sum 2857 2857 769 353887 353887 49957 bravais-lattice index = 14 lattice parameter (alat) = 11.3705 a.u. unit-cell volume = 3660.4398 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.370481 celldm(2)= 1.000000 celldm(3)= 2.875187 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.875187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.347803 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9583957 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9583957 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9583957 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9583957 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 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 0.1159345), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1159345), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1159345), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.1159345), 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 353887 G-vectors FFT dimensions: ( 72, 72, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.55 Mb ( 2484, 252) NL pseudopotentials 15.46 Mb ( 1242, 816) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.07 Mb ( 9829) G-vector shells 0.04 Mb ( 4697) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.21 Mb ( 2484, 1008) Each subspace H/S matrix 0.97 Mb ( 252, 252) Each matrix 6.28 Mb ( 816, 2, 252) Arrays for rho mixing 3.80 Mb ( 31104, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 209.99138, renormalised to 210.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 12.3 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 = 3.0 total cpu time spent up to now is 48.5 secs total energy = -1642.99524737 Ry Harris-Foulkes estimate = -1654.28233495 Ry estimated scf accuracy < 13.27102353 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 3.6 total cpu time spent up to now is 96.0 secs total energy = -1631.87182190 Ry Harris-Foulkes estimate = -1686.91457656 Ry estimated scf accuracy < 231.78423176 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 3.0 total cpu time spent up to now is 136.9 secs total energy = -1651.65561647 Ry Harris-Foulkes estimate = -1652.01406932 Ry estimated scf accuracy < 1.67087661 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 165.6 secs total energy = -1651.76167558 Ry Harris-Foulkes estimate = -1651.79540355 Ry estimated scf accuracy < 0.71705439 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 192.9 secs total energy = -1651.74217077 Ry Harris-Foulkes estimate = -1651.83673055 Ry estimated scf accuracy < 5.92203700 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 219.9 secs total energy = -1651.78431685 Ry Harris-Foulkes estimate = -1651.78717909 Ry estimated scf accuracy < 0.01142203 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 3.0 total cpu time spent up to now is 251.0 secs total energy = -1651.78591025 Ry Harris-Foulkes estimate = -1651.78729336 Ry estimated scf accuracy < 0.01437362 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 278.2 secs total energy = -1651.78667458 Ry Harris-Foulkes estimate = -1651.78684435 Ry estimated scf accuracy < 0.00102860 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-07, avg # of iterations = 1.7 total cpu time spent up to now is 306.2 secs total energy = -1651.78672465 Ry Harris-Foulkes estimate = -1651.78678107 Ry estimated scf accuracy < 0.00040520 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 333.3 secs total energy = -1651.78675433 Ry Harris-Foulkes estimate = -1651.78675752 Ry estimated scf accuracy < 0.00001744 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.9 total cpu time spent up to now is 365.0 secs total energy = -1651.78675575 Ry Harris-Foulkes estimate = -1651.78675856 Ry estimated scf accuracy < 0.00005355 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 392.8 secs total energy = -1651.78675661 Ry Harris-Foulkes estimate = -1651.78675697 Ry estimated scf accuracy < 0.00000297 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 1.3 total cpu time spent up to now is 420.0 secs total energy = -1651.78675680 Ry Harris-Foulkes estimate = -1651.78675690 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 448.8 secs total energy = -1651.78675685 Ry Harris-Foulkes estimate = -1651.78675686 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 475.8 secs total energy = -1651.78675683 Ry Harris-Foulkes estimate = -1651.78675689 Ry estimated scf accuracy < 0.00000450 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 502.8 secs total energy = -1651.78675686 Ry Harris-Foulkes estimate = -1651.78675686 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-12, avg # of iterations = 1.0 total cpu time spent up to now is 529.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 44313 PWs) bands (ev): -66.8255 -66.8255 -66.8255 -66.8255 -66.8244 -66.8244 -66.8220 -66.8220 -66.8220 -66.8220 -66.8220 -66.8220 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -38.8691 -38.8691 -38.8691 -38.8691 -38.8689 -38.8689 -37.9225 -37.9225 -37.9225 -37.9225 -37.9225 -37.9225 -37.9064 -37.9064 -37.9064 -37.9064 -37.9063 -37.9063 -37.8727 -37.8727 -37.8727 -37.8727 -37.8727 -37.8727 -37.8710 -37.8710 -37.8710 -37.8710 -37.8707 -37.8707 -11.3446 -11.3446 -11.2320 -11.2320 -11.2320 -11.2320 -10.3693 -10.3693 -10.3693 -10.3693 -10.3123 -10.3123 -10.3059 -10.3059 -10.3059 -10.3059 -10.2912 -10.2912 -10.2912 -10.2912 -10.2830 -10.2830 -10.2067 -10.2067 -10.1469 -10.1469 -10.1383 -10.1383 -10.1382 -10.1382 -10.1233 -10.1233 -10.1233 -10.1233 -10.1165 -10.1165 -0.8096 -0.8096 -0.4898 -0.4898 -0.4897 -0.4897 -0.4896 -0.4896 -0.2291 -0.2291 -0.2291 -0.2291 -0.0785 -0.0785 -0.0540 -0.0540 -0.0532 -0.0532 0.0037 0.0037 0.0059 0.0059 0.0099 0.0099 0.0674 0.0674 0.0691 0.0691 0.0698 0.0698 0.0903 0.0903 0.0947 0.0947 0.1169 0.1169 0.6151 0.6151 0.6298 0.6298 0.6336 0.6336 0.6689 0.6689 0.7055 0.7055 0.7093 0.7093 0.7287 0.7287 0.7320 0.7320 0.8459 0.8459 0.9060 0.9060 0.9508 0.9508 0.9514 0.9514 0.9518 0.9518 1.1649 1.1649 1.1651 1.1651 1.5122 1.5122 1.5128 1.5128 1.6046 1.6046 1.6111 1.6111 1.6630 1.6630 1.7459 1.7459 2.2323 2.2323 2.2324 2.2324 2.3571 2.3571 2.5785 2.5785 2.5786 2.5786 2.7747 2.7747 2.8456 2.8456 2.8555 2.8555 2.8805 2.8805 2.8807 2.8807 2.8972 2.8972 2.9557 2.9557 2.9789 2.9789 2.9897 2.9897 3.2183 3.2183 4.6628 4.6628 4.6635 4.6635 4.6636 4.6636 4.7312 4.7312 4.7323 4.7323 4.7380 4.7380 4.7401 4.7401 4.7409 4.7409 4.7439 4.7439 4.9128 4.9128 5.0854 5.0854 5.0877 5.0877 5.0878 5.0878 5.1162 5.1162 5.1168 5.1168 5.1940 5.1940 5.1945 5.1945 5.2188 5.2188 6.4496 6.4496 6.4738 6.4738 6.4739 6.4739 6.5312 6.5312 6.5314 6.5314 6.5736 6.5736 6.5985 6.5985 6.6279 6.6279 6.6356 6.6356 6.6464 6.6464 6.6900 6.6900 6.6990 6.6990 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8923 0.8923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1159 ( 44181 PWs) bands (ev): -66.8240 -66.8240 -66.8238 -66.8238 -66.8234 -66.8234 -66.8211 -66.8211 -66.8211 -66.8211 -66.8211 -66.8211 -38.8777 -38.8777 -38.8777 -38.8777 -38.8777 -38.8777 -38.8689 -38.8689 -38.8688 -38.8688 -38.8688 -38.8688 -37.9223 -37.9223 -37.9223 -37.9223 -37.9223 -37.9223 -37.9062 -37.9062 -37.9061 -37.9061 -37.9060 -37.9060 -37.8726 -37.8726 -37.8725 -37.8725 -37.8725 -37.8725 -37.8707 -37.8707 -37.8707 -37.8707 -37.8706 -37.8706 -11.3291 -11.3291 -11.2869 -11.2869 -11.1906 -11.1906 -10.4250 -10.4250 -10.3117 -10.3116 -10.3094 -10.3093 -10.3014 -10.3014 -10.2964 -10.2964 -10.2921 -10.2921 -10.2871 -10.2870 -10.2838 -10.2838 -10.2301 -10.2301 -10.1458 -10.1458 -10.1428 -10.1428 -10.1333 -10.1333 -10.1276 -10.1275 -10.1195 -10.1195 -10.1175 -10.1175 -0.7334 -0.7334 -0.5206 -0.5206 -0.4891 -0.4891 -0.4891 -0.4890 -0.4885 -0.4885 -0.0856 -0.0835 -0.0724 -0.0704 -0.0401 -0.0387 -0.0208 -0.0168 -0.0122 0.0014 0.0026 0.0068 0.0110 0.0241 0.0669 0.0746 0.0751 0.0783 0.0829 0.0842 0.0895 0.0983 0.1050 0.1072 0.1227 0.1233 0.6220 0.6248 0.6297 0.6339 0.6381 0.6423 0.6612 0.6744 0.6755 0.6840 0.7000 0.7077 0.7429 0.7530 0.7649 0.7729 0.8130 0.8146 0.9359 0.9395 0.9490 0.9495 0.9501 0.9503 0.9814 0.9846 1.0561 1.0565 1.2745 1.2754 1.3958 1.3960 1.4930 1.4973 1.6097 1.6195 1.6436 1.6573 1.6578 1.6697 1.7150 1.7169 1.9503 1.9505 2.4085 2.4086 2.4686 2.4698 2.6547 2.6557 2.6756 2.6771 2.7710 2.7735 2.7844 2.7899 2.8543 2.8559 2.8942 2.8970 2.8971 2.9096 2.9160 2.9160 2.9221 2.9436 2.9682 2.9743 3.0030 3.0037 3.0722 3.0722 4.6631 4.6631 4.6632 4.6632 4.6635 4.6636 4.7333 4.7341 4.7368 4.7370 4.7393 4.7393 4.7420 4.7424 4.7439 4.7448 4.7450 4.7460 4.9514 4.9514 5.0273 5.0274 5.0900 5.0902 5.1026 5.1030 5.1248 5.1250 5.1334 5.1343 5.1833 5.1842 5.2096 5.2098 5.2187 5.2188 6.4566 6.4566 6.4644 6.4644 6.4928 6.4936 6.5120 6.5125 6.5492 6.5497 6.5680 6.5681 6.6070 6.6130 6.6150 6.6226 6.6424 6.6470 6.6593 6.6666 6.6831 6.6893 6.6922 6.6945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3272 0.3268 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 44232 PWs) bands (ev): -66.8240 -66.8240 -66.8236 -66.8236 -66.8236 -66.8236 -66.8227 -66.8227 -66.8223 -66.8223 -66.8219 -66.8219 -38.8760 -38.8760 -38.8759 -38.8759 -38.8758 -38.8758 -38.8708 -38.8708 -38.8707 -38.8707 -38.8707 -38.8707 -37.9194 -37.9194 -37.9193 -37.9192 -37.9192 -37.9191 -37.9100 -37.9100 -37.9100 -37.9098 -37.9097 -37.9097 -37.8722 -37.8721 -37.8720 -37.8719 -37.8718 -37.8718 -37.8711 -37.8711 -37.8709 -37.8708 -37.8708 -37.8708 -11.1083 -11.1083 -10.9996 -10.9996 -10.9983 -10.9983 -10.5823 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2.8053 2.8095 3.0164 3.0170 3.3123 3.3124 4.5974 4.5978 4.6297 4.6304 4.6440 4.6441 4.7794 4.7803 4.8435 4.8437 4.8666 4.8672 4.9052 4.9053 4.9106 4.9111 4.9504 4.9504 5.0089 5.0109 5.0129 5.0160 5.0167 5.0176 5.0702 5.0713 5.0763 5.0787 5.1304 5.1308 5.1525 5.1526 5.2448 5.2448 5.2499 5.2499 6.3520 6.3521 6.3796 6.3800 6.3977 6.3977 6.4361 6.4361 6.4464 6.4467 6.5000 6.5001 6.5831 6.5835 6.6004 6.6006 6.6253 6.6254 6.6645 6.6646 6.6972 6.6973 6.7036 6.7036 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 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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 k = 0.0000 0.3849 0.1159 ( 44257 PWs) bands (ev): -66.8238 -66.8238 -66.8237 -66.8237 -66.8236 -66.8236 -66.8229 -66.8229 -66.8227 -66.8227 -66.8225 -66.8225 -38.8760 -38.8760 -38.8760 -38.8760 -38.8759 -38.8759 -38.8708 -38.8708 -38.8708 -38.8708 -38.8707 -38.8707 -37.9195 -37.9194 -37.9194 -37.9192 -37.9192 -37.9192 -37.9101 -37.9100 -37.9100 -37.9098 -37.9098 -37.9098 -37.8722 -37.8722 -37.8721 -37.8720 -37.8719 -37.8719 -37.8710 -37.8710 -37.8709 -37.8708 -37.8708 -37.8708 -11.0935 -11.0935 -11.0528 -11.0528 -10.9574 -10.9574 -10.5701 -10.5701 -10.5353 -10.5353 -10.4338 -10.4338 -10.3939 -10.3939 -10.3625 -10.3624 -10.3528 -10.3528 -10.3255 -10.3255 -10.2645 -10.2643 -10.2303 -10.2300 -10.2089 -10.2086 -10.1841 -10.1838 -10.1747 -10.1745 -10.1412 -10.1411 -10.1324 -10.1324 -10.0943 -10.0943 -0.8335 -0.8335 -0.7992 -0.7992 -0.7682 -0.7681 -0.5270 -0.5269 -0.4118 -0.4117 -0.2259 -0.2253 -0.1915 -0.1907 -0.0726 -0.0716 -0.0099 -0.0080 -0.0027 -0.0015 0.0206 0.0209 0.0510 0.0567 0.0812 0.0882 0.1273 0.1294 0.2483 0.2490 0.4474 0.4483 0.4743 0.4755 0.4918 0.4927 0.5384 0.5421 0.6191 0.6286 0.6462 0.6592 0.6722 0.6752 0.7014 0.7037 0.7614 0.7663 0.9004 0.9030 0.9331 0.9358 0.9677 0.9684 0.9988 1.0009 1.1317 1.1351 1.3701 1.3720 1.4612 1.4656 1.4793 1.4834 1.5004 1.5013 1.5918 1.5946 1.6590 1.6609 1.7148 1.7183 1.7827 1.7883 1.8156 1.8307 1.8605 1.8662 1.8871 1.8976 1.9109 1.9139 1.9817 1.9836 2.1149 2.1213 2.2126 2.2150 2.3321 2.3395 2.4445 2.4519 2.5187 2.5238 2.5922 2.5957 2.6638 2.6660 2.7466 2.7471 2.8716 2.8738 2.9271 2.9299 2.9894 2.9907 3.2060 3.2061 4.6026 4.6028 4.6217 4.6221 4.6470 4.6475 4.7879 4.7882 4.8251 4.8255 4.8789 4.8793 4.8914 4.8922 4.9269 4.9271 4.9422 4.9427 5.0063 5.0072 5.0133 5.0143 5.0155 5.0170 5.0594 5.0598 5.0989 5.0995 5.1216 5.1224 5.1688 5.1692 5.2088 5.2089 5.2693 5.2693 6.3558 6.3559 6.3727 6.3729 6.3992 6.3996 6.4245 6.4248 6.4653 6.4658 6.4991 6.4994 6.5775 6.5777 6.6022 6.6025 6.6276 6.6285 6.6546 6.6558 6.6690 6.6696 6.7321 6.7322 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 1.0000 1.0000 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 0.9901 0.9899 0.9756 0.9742 0.7465 0.7434 0.4895 0.4807 0.0085 0.0080 0.0051 0.0048 0.0044 0.0039 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 44190 PWs) bands (ev): -66.8240 -66.8240 -66.8237 -66.8237 -66.8226 -66.8226 -66.8220 -66.8220 -66.8218 -66.8218 -66.8218 -66.8218 -38.8735 -38.8735 -38.8735 -38.8734 -38.8733 -38.8733 -38.8732 -38.8732 -38.8732 -38.8731 -38.8731 -38.8731 -37.9152 -37.9152 -37.9151 -37.9147 -37.9147 -37.9146 -37.9143 -37.9143 -37.9142 -37.9142 -37.9142 -37.9142 -37.8720 -37.8719 -37.8717 -37.8716 -37.8716 -37.8715 -37.8713 -37.8711 -37.8710 -37.8708 -37.8707 -37.8706 -10.7748 -10.7736 -10.7676 -10.7659 -10.7213 -10.7203 -10.6776 -10.6765 -10.6764 -10.6751 -10.6703 -10.6684 -10.5730 -10.5730 -10.5302 -10.5302 -10.5250 -10.5249 -10.2600 -10.2600 -10.2577 -10.2577 -10.2371 -10.2370 -10.2173 -10.2172 -10.2102 -10.2100 -10.2064 -10.2060 -10.1204 -10.1203 -10.0921 -10.0918 -10.0875 -10.0874 -0.5788 -0.5768 -0.5712 -0.5691 -0.4856 -0.4851 -0.4479 -0.4462 -0.4270 -0.4260 -0.4055 -0.4055 -0.3209 -0.3205 -0.2181 -0.2178 -0.1656 -0.1643 -0.0075 -0.0047 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6.6406 6.6541 6.6545 6.6908 6.6909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9995 0.9994 0.7644 0.7592 0.6970 0.6947 0.6746 0.6736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1159 ( 44199 PWs) bands (ev): -66.8233 -66.8233 -66.8232 -66.8232 -66.8231 -66.8231 -66.8228 -66.8228 -66.8222 -66.8222 -66.8221 -66.8221 -38.8734 -38.8734 -38.8734 -38.8734 -38.8733 -38.8733 -38.8733 -38.8733 -38.8732 -38.8732 -38.8732 -38.8732 -37.9152 -37.9152 -37.9151 -37.9147 -37.9147 -37.9147 -37.9143 -37.9143 -37.9143 -37.9143 -37.9142 -37.9141 -37.8719 -37.8718 -37.8717 -37.8717 -37.8716 -37.8716 -37.8712 -37.8712 -37.8711 -37.8708 -37.8708 -37.8707 -10.7660 -10.7645 -10.7559 -10.7539 -10.7361 -10.7352 -10.7161 -10.7138 -10.6657 -10.6645 -10.6586 -10.6583 -10.5690 -10.5686 -10.5397 -10.5395 -10.4882 -10.4881 -10.3066 -10.3066 -10.2799 -10.2796 -10.2711 -10.2709 -10.1818 -10.1818 -10.1758 -10.1758 -10.1591 -10.1590 -10.1278 -10.1277 -10.1071 -10.1067 -10.1008 -10.1005 -0.5735 -0.5718 -0.5530 -0.5513 -0.4889 -0.4869 -0.4589 -0.4570 -0.4399 -0.4379 -0.4242 -0.4217 -0.2759 -0.2744 -0.2539 -0.2530 -0.1469 -0.1455 -0.0256 -0.0197 0.0124 0.0148 0.0160 0.0164 0.1269 0.1300 0.1592 0.1674 0.1684 0.1747 0.3829 0.3841 0.4417 0.4438 0.4707 0.4749 0.4929 0.4944 0.5835 0.5880 0.5938 0.5964 0.6908 0.6928 0.7088 0.7089 0.7293 0.7298 0.7795 0.7845 0.8561 0.8609 0.8961 0.9038 0.9850 0.9924 1.1866 1.1911 1.2441 1.2485 1.5828 1.5839 1.6109 1.6113 1.6366 1.6366 1.7840 1.8023 1.8070 1.8087 1.8813 1.9013 1.9082 1.9151 1.9382 1.9382 1.9685 1.9837 2.0611 2.0692 2.1017 2.1040 2.1051 2.1331 2.1489 2.1528 2.1697 2.1738 2.1847 2.2030 2.3896 2.3929 2.3990 2.4189 2.4211 2.4404 2.6616 2.6626 2.6750 2.6889 2.6986 2.7126 2.9223 2.9284 2.9313 2.9401 2.9743 2.9762 4.6939 4.6966 4.6997 4.7015 4.7087 4.7119 4.7190 4.7229 4.7768 4.7771 4.7919 4.7987 4.7997 4.8068 4.8398 4.8427 4.8540 4.8584 4.9269 4.9270 4.9295 4.9297 4.9321 4.9322 5.1664 5.1674 5.1717 5.1771 5.1977 5.2178 5.2178 5.2258 5.2290 5.2428 5.2460 5.2539 6.3838 6.3839 6.4624 6.4629 6.4881 6.4885 6.5147 6.5161 6.5180 6.5185 6.5196 6.5212 6.6178 6.6193 6.6268 6.6317 6.6457 6.6484 6.6544 6.6547 6.6689 6.6690 6.6775 6.6779 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9993 0.9984 0.9978 0.7461 0.7448 0.7092 0.7051 0.6679 0.6660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.1159 ( 44199 PWs) bands (ev): -66.8234 -66.8234 -66.8234 -66.8234 -66.8230 -66.8230 -66.8227 -66.8227 -66.8221 -66.8221 -66.8219 -66.8219 -38.8734 -38.8734 -38.8734 -38.8734 -38.8734 -38.8733 -38.8733 -38.8733 -38.8732 -38.8732 -38.8732 -38.8731 -37.9152 -37.9152 -37.9151 -37.9147 -37.9147 -37.9147 -37.9143 -37.9143 -37.9143 -37.9143 -37.9142 -37.9141 -37.8719 -37.8718 -37.8718 -37.8717 -37.8716 -37.8716 -37.8712 -37.8712 -37.8711 -37.8708 -37.8707 -37.8707 -10.7593 -10.7587 -10.7585 -10.7569 -10.7380 -10.7361 -10.7160 -10.7155 -10.6811 -10.6793 -10.6484 -10.6471 -10.5556 -10.5554 -10.5485 -10.5481 -10.4874 -10.4873 -10.3064 -10.3064 -10.2825 -10.2824 -10.2774 -10.2774 -10.1895 -10.1893 -10.1584 -10.1584 -10.1533 -10.1529 -10.1288 -10.1284 -10.1082 -10.1080 -10.1077 -10.1076 -0.5423 -0.5398 -0.5391 -0.5384 -0.5315 -0.5307 -0.4892 -0.4878 -0.4334 -0.4321 -0.4044 -0.4026 -0.3211 -0.3202 -0.1755 -0.1748 -0.1487 -0.1472 -0.0022 -0.0007 0.0206 0.0266 0.0401 0.0469 0.0787 0.0796 0.1033 0.1046 0.1094 0.1109 0.4094 0.4107 0.4601 0.4612 0.5428 0.5437 0.5893 0.5929 0.5979 0.6018 0.6022 0.6039 0.6499 0.6523 0.6977 0.6990 0.7051 0.7075 0.7310 0.7334 0.7900 0.7971 0.8144 0.8161 1.0767 1.0771 1.1706 1.1773 1.4210 1.4258 1.5801 1.5808 1.6204 1.6206 1.6250 1.6268 1.7108 1.7205 1.7561 1.7622 1.8336 1.8506 1.8576 1.8723 1.9382 1.9424 1.9573 1.9717 2.0801 2.0965 2.1012 2.1177 2.1294 2.1338 2.1580 2.1681 2.1695 2.1782 2.1895 2.2034 2.3126 2.3150 2.4330 2.4359 2.4550 2.4564 2.7525 2.7631 2.7795 2.7881 2.8368 2.8423 2.8487 2.8537 2.8597 2.8633 2.8644 2.8684 4.6712 4.6765 4.6840 4.6911 4.7453 4.7459 4.7533 4.7550 4.7615 4.7623 4.7661 4.7676 4.8245 4.8289 4.8413 4.8434 4.8499 4.8503 4.9269 4.9270 4.9277 4.9281 4.9335 4.9337 5.1526 5.1646 5.1665 5.1828 5.2040 5.2058 5.2259 5.2332 5.2391 5.2422 5.2442 5.2457 6.3962 6.3964 6.4305 6.4306 6.4760 6.4765 6.5112 6.5118 6.5453 6.5474 6.5480 6.5508 6.6155 6.6177 6.6189 6.6208 6.6215 6.6218 6.6582 6.6601 6.6604 6.6610 6.6919 6.6920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9994 0.9993 0.9988 0.9988 0.7463 0.7452 0.7360 0.7300 0.6440 0.6405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.9416 ev ! total energy = -1651.78675686 Ry Harris-Foulkes estimate = -1651.78675686 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1065.19026451 Ry hartree contribution = 594.57069307 Ry xc contribution = -312.71352515 Ry ewald contribution = -868.45077153 Ry smearing contrib. (-TS) = -0.00288873 Ry convergence has been achieved in 17 iterations Writing output data file CrCl3.save init_run : 15.27s CPU 11.13s WALL ( 1 calls) electrons : 712.41s CPU 517.55s WALL ( 1 calls) Called by init_run: wfcinit : 13.11s CPU 9.68s WALL ( 1 calls) potinit : 0.36s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 524.32s CPU 416.87s WALL ( 17 calls) sum_band : 170.66s CPU 89.24s WALL ( 17 calls) v_of_rho : 0.76s CPU 0.39s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.72s CPU 0.37s WALL ( 18 calls) newd : 16.22s CPU 10.66s WALL ( 18 calls) mix_rho : 0.79s CPU 0.42s WALL ( 17 calls) Called by c_bands: init_us_2 : 5.32s CPU 2.85s WALL ( 245 calls) cegterg : 458.06s CPU 380.88s WALL ( 119 calls) Called by sum_band: sum_band:bec : 9.72s CPU 4.94s WALL ( 119 calls) addusdens : 7.18s CPU 5.09s WALL ( 17 calls) Called by *egterg: h_psi : 310.93s CPU 230.87s WALL ( 339 calls) s_psi : 46.91s CPU 46.80s WALL ( 339 calls) g_psi : 0.98s CPU 0.98s WALL ( 213 calls) cdiaghg : 29.75s CPU 30.25s WALL ( 332 calls) cegterg:over : 25.21s CPU 25.20s WALL ( 213 calls) cegterg:upda : 20.42s CPU 20.90s WALL ( 213 calls) cegterg:last : 11.82s CPU 11.77s WALL ( 119 calls) cdiaghg:chol : 2.03s CPU 2.10s WALL ( 332 calls) cdiaghg:inve : 1.48s CPU 1.55s WALL ( 332 calls) cdiaghg:para : 2.90s CPU 2.99s WALL ( 664 calls) Called by h_psi: h_psi:vloc : 218.23s CPU 138.21s WALL ( 339 calls) h_psi:vnl : 90.26s CPU 90.32s WALL ( 339 calls) add_vuspsi : 46.21s CPU 46.24s WALL ( 339 calls) General routines calbec : 102.12s CPU 74.04s WALL ( 458 calls) fft : 1.33s CPU 0.73s WALL ( 338 calls) fftw : 281.88s CPU 165.32s WALL ( 331852 calls) Parallel routines fft_scatter : 65.32s CPU 52.25s WALL ( 332190 calls) PWSCF : 12m18.86s CPU 9m 7.68s WALL This run was terminated on: 0:37:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=