Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:12:27 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 10 3524 3524 490 Max 39 39 11 3537 3537 505 Sum 2791 2791 745 254183 254183 35735 bravais-lattice index = 14 lattice parameter (alat) = 11.2514 a.u. unit-cell volume = 2631.1676 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 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)= 11.251429 celldm(2)= 1.000000 celldm(3)= 2.133020 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 2.133020 ) 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 0.468819 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 1.0665099 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0665099 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 1.0665099 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0665099 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0665099 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0665099 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1562730), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1562730), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1562730), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1562730), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1562730), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 254183 G-vectors FFT dimensions: ( 72, 72, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.89 Mb ( 884, 214) NL pseudopotentials 2.97 Mb ( 442, 440) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3535) G-vector shells 0.01 Mb ( 1685) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.55 Mb ( 884, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 2.87 Mb ( 440, 2, 214) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 177.99131, renormalised to 178.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 32.7 secs total energy = -1428.04110046 Ry Harris-Foulkes estimate = -1438.11071709 Ry estimated scf accuracy < 11.70014984 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 4.7 total cpu time spent up to now is 67.4 secs total energy = -1428.38566149 Ry Harris-Foulkes estimate = -1472.58473484 Ry estimated scf accuracy < 175.84196636 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 4.2 total cpu time spent up to now is 94.3 secs total energy = -1436.24856764 Ry Harris-Foulkes estimate = -1438.78541463 Ry estimated scf accuracy < 24.19800763 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 111.0 secs total energy = -1436.88781586 Ry Harris-Foulkes estimate = -1437.15366819 Ry estimated scf accuracy < 2.24732047 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 1.8 total cpu time spent up to now is 127.9 secs total energy = -1437.01863676 Ry Harris-Foulkes estimate = -1437.07126530 Ry estimated scf accuracy < 0.14791920 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 6.6 total cpu time spent up to now is 159.4 secs total energy = -1437.00464316 Ry Harris-Foulkes estimate = -1437.17116758 Ry estimated scf accuracy < 2.29585919 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.0 total cpu time spent up to now is 177.9 secs total energy = -1437.07151344 Ry Harris-Foulkes estimate = -1437.07613184 Ry estimated scf accuracy < 0.03633881 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 6.1 total cpu time spent up to now is 201.0 secs total energy = -1437.07379554 Ry Harris-Foulkes estimate = -1437.07646285 Ry estimated scf accuracy < 0.01084563 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-06, avg # of iterations = 7.5 total cpu time spent up to now is 225.0 secs total energy = -1437.07505536 Ry Harris-Foulkes estimate = -1437.07515175 Ry estimated scf accuracy < 0.00074146 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 246.1 secs total energy = -1437.07511478 Ry Harris-Foulkes estimate = -1437.07513700 Ry estimated scf accuracy < 0.00012625 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 265.2 secs total energy = -1437.07512947 Ry Harris-Foulkes estimate = -1437.07513099 Ry estimated scf accuracy < 0.00001171 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 284.3 secs total energy = -1437.07513103 Ry Harris-Foulkes estimate = -1437.07513111 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.2 total cpu time spent up to now is 308.8 secs total energy = -1437.07513110 Ry Harris-Foulkes estimate = -1437.07513114 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 2.2 total cpu time spent up to now is 328.4 secs total energy = -1437.07513111 Ry Harris-Foulkes estimate = -1437.07513111 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 353.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31671 PWs) bands (ev): -59.3023 -59.3023 -59.3020 -59.3020 -56.4830 -56.4830 -56.4830 -56.4830 -56.4761 -56.4761 -56.4761 -56.4761 -56.4205 -56.4205 -56.4205 -56.4205 -31.4357 -31.4357 -31.4357 -31.4357 -30.5172 -30.5172 -30.5171 -30.5171 -30.3033 -30.3033 -30.3033 -30.3033 -29.3999 -29.3999 -29.3997 -29.3997 -29.3787 -29.3787 -29.3785 -29.3785 -29.3212 -29.3212 -29.3211 -29.3211 -20.7810 -20.7810 -20.7810 -20.7810 -20.7355 -20.7355 -20.7352 -20.7352 -20.7323 -20.7323 -20.7323 -20.7323 -20.7201 -20.7201 -20.7198 -20.7198 -20.6683 -20.6683 -20.6682 -20.6682 -20.5543 -20.5543 -20.5543 -20.5543 -3.5534 -3.5534 -3.1396 -3.1396 -2.5525 -2.5525 -1.9144 -1.9144 -1.6163 -1.6163 -1.5899 -1.5899 -1.4834 -1.4834 -1.4593 -1.4593 -1.4070 -1.4070 -1.3925 -1.3925 -1.3768 -1.3768 -1.3656 -1.3656 4.4002 4.4002 5.5685 5.5685 5.8780 5.8780 5.9368 5.9368 5.9487 5.9487 5.9968 5.9968 6.0528 6.0528 6.0911 6.0911 6.2319 6.2319 6.4170 6.4170 6.5035 6.5035 6.5730 6.5730 6.6093 6.6093 6.6732 6.6732 7.0184 7.0184 7.1490 7.1490 7.2192 7.2192 7.3409 7.3409 7.3979 7.3979 7.4831 7.4831 7.6227 7.6227 8.1093 8.1093 8.2879 8.2879 8.3000 8.3000 8.3211 8.3211 8.6039 8.6039 8.6585 8.6585 9.1750 9.1750 9.1797 9.1797 9.1870 9.1870 9.1924 9.1924 9.6264 9.6264 9.9006 9.9006 9.9063 9.9063 10.2161 10.2161 10.3998 10.3998 10.5519 10.5519 11.2255 11.2255 11.2920 11.2920 11.3598 11.3598 11.3882 11.3882 11.8712 11.8712 11.9564 11.9564 11.9921 11.9921 12.0628 12.0628 12.1390 12.1390 12.1446 12.1446 12.3316 12.3316 12.3576 12.3576 12.8315 12.8315 13.0432 13.0432 13.1266 13.1266 13.4642 13.4642 13.4911 13.4911 13.5187 13.5187 13.5196 13.5196 14.2309 14.2309 14.2589 14.2589 14.3200 14.3200 14.3808 14.3808 14.4653 14.4653 14.5599 14.5599 14.7757 14.7757 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 0.5077 0.5077 0.0020 0.0020 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 0.0000 0.0000 k = 0.0000 0.0000 0.1563 ( 31700 PWs) bands (ev): -59.3026 -59.3026 -59.3024 -59.3024 -56.4830 -56.4830 -56.4830 -56.4830 -56.4761 -56.4761 -56.4761 -56.4761 -56.4205 -56.4205 -56.4205 -56.4205 -31.4358 -31.4358 -31.4357 -31.4357 -30.5172 -30.5172 -30.5172 -30.5172 -30.3034 -30.3034 -30.3033 -30.3033 -29.3999 -29.3998 -29.3998 -29.3997 -29.3787 -29.3786 -29.3786 -29.3785 -29.3212 -29.3212 -29.3211 -29.3211 -20.7810 -20.7810 -20.7810 -20.7810 -20.7355 -20.7354 -20.7353 -20.7352 -20.7323 -20.7323 -20.7323 -20.7323 -20.7201 -20.7200 -20.7199 -20.7198 -20.6683 -20.6683 -20.6683 -20.6682 -20.5543 -20.5543 -20.5543 -20.5543 -3.4824 -3.4824 -3.2933 -3.2933 -2.3462 -2.3462 -2.0451 -2.0451 -1.6259 -1.6147 -1.5920 -1.5753 -1.4908 -1.4821 -1.4616 -1.4368 -1.4234 -1.4165 -1.4048 -1.3902 -1.3785 -1.3669 -1.3655 -1.3568 4.6657 4.6670 5.3266 5.3379 5.6937 5.7195 5.8165 5.9184 5.9349 5.9402 5.9663 5.9890 6.0271 6.0407 6.0445 6.0574 6.0609 6.2053 6.2388 6.3041 6.5818 6.5984 6.6297 6.6710 6.6834 6.7065 6.7156 6.7835 6.8818 7.0132 7.0635 7.1816 7.1901 7.2871 7.4049 7.4569 7.4844 7.5253 7.6874 7.7315 7.9204 7.9673 8.0406 8.1122 8.1388 8.1440 8.2426 8.2476 8.2675 8.3259 8.6217 8.6752 8.7741 8.8377 9.0936 9.1460 9.1638 9.1739 9.1853 9.2021 9.2063 9.2342 9.4850 9.4857 9.6734 9.7597 9.8216 9.8641 9.9422 10.0372 10.1181 10.1707 11.1639 11.1657 11.1769 11.2123 11.2540 11.2765 11.3631 11.3918 11.4677 11.5001 11.6240 11.6245 11.7971 11.8323 12.0218 12.0232 12.0351 12.0718 12.1042 12.1342 12.1393 12.2678 12.5391 12.5434 12.5756 12.6472 12.6547 12.7575 12.7727 12.8116 13.1175 13.2520 13.4496 13.4687 13.4730 13.4739 13.5285 13.5293 13.5433 13.5500 14.2119 14.2156 14.2226 14.2477 14.2717 14.3358 14.3370 14.3642 14.3832 14.4346 14.6008 14.6140 14.6263 14.6356 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 0.9958 0.9474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 31744 PWs) bands (ev): -59.3033 -59.3033 -59.3027 -59.3027 -56.4823 -56.4823 -56.4823 -56.4823 -56.4767 -56.4767 -56.4767 -56.4767 -56.4206 -56.4206 -56.4206 -56.4206 -31.4359 -31.4359 -31.4357 -31.4357 -30.5174 -30.5174 -30.5172 -30.5172 -30.3035 -30.3035 -30.3035 -30.3035 -29.3974 -29.3974 -29.3971 -29.3971 -29.3787 -29.3786 -29.3783 -29.3782 -29.3240 -29.3240 -29.3239 -29.3239 -20.7850 -20.7850 -20.7767 -20.7767 -20.7638 -20.7638 -20.7552 -20.7552 -20.7147 -20.7147 -20.7135 -20.7134 -20.6990 -20.6989 -20.6989 -20.6988 -20.6627 -20.6627 -20.6624 -20.6623 -20.5763 -20.5763 -20.5752 -20.5752 -3.3825 -3.3825 -2.9812 -2.9812 -2.4570 -2.4567 -1.8580 -1.8578 -1.7726 -1.7725 -1.6856 -1.6853 -1.6123 -1.6119 -1.5635 -1.5623 -1.5283 -1.5281 -1.4730 -1.4723 -1.4008 -1.3995 -1.3933 -1.3930 4.6166 4.6184 5.3158 5.3363 5.5585 5.5748 5.6158 5.6327 5.8867 5.8886 5.9723 5.9847 6.1190 6.1285 6.1600 6.1708 6.2308 6.2378 6.2665 6.2800 6.6450 6.6467 6.9414 6.9425 7.0390 7.0417 7.1301 7.1411 7.2918 7.3061 7.3716 7.4093 7.5064 7.5190 7.5645 7.5651 7.6348 7.6457 7.6642 7.6889 7.8123 7.8329 7.9979 8.0833 8.2043 8.2307 8.2992 8.3717 8.4623 8.4666 8.4886 8.5651 8.6169 8.6320 8.7518 8.8138 8.9681 8.9955 9.1877 9.2358 9.2722 9.3137 9.3488 9.4120 9.5239 9.5339 9.5677 9.6051 9.7515 9.7588 10.3220 10.3427 10.4651 10.5039 11.0315 11.0372 11.0991 11.1143 11.1773 11.1843 11.2765 11.2776 11.5662 11.5728 11.7011 11.7322 11.7851 11.8220 11.8498 11.8633 12.0861 12.0912 12.1240 12.1346 12.3046 12.3104 12.6934 12.7103 12.7367 12.7618 12.9858 13.0049 13.0310 13.0623 13.7423 13.7544 13.7688 13.7795 13.9652 13.9683 14.0890 14.0939 14.1067 14.1098 14.1277 14.1335 14.2438 14.2485 14.3358 14.3550 14.5922 14.6076 14.6282 14.6937 14.7498 14.7577 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 0.9983 0.9746 0.8321 0.6476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1563 ( 31757 PWs) bands (ev): -59.3032 -59.3032 -59.3031 -59.3031 -56.4823 -56.4823 -56.4823 -56.4823 -56.4767 -56.4767 -56.4767 -56.4767 -56.4206 -56.4206 -56.4206 -56.4206 -31.4359 -31.4359 -31.4358 -31.4358 -30.5174 -30.5174 -30.5173 -30.5173 -30.3035 -30.3035 -30.3035 -30.3035 -29.3974 -29.3974 -29.3971 -29.3971 -29.3787 -29.3786 -29.3783 -29.3783 -29.3240 -29.3240 -29.3239 -29.3239 -20.7850 -20.7850 -20.7767 -20.7767 -20.7638 -20.7638 -20.7552 -20.7552 -20.7147 -20.7147 -20.7135 -20.7135 -20.6990 -20.6989 -20.6989 -20.6988 -20.6627 -20.6627 -20.6624 -20.6624 -20.5763 -20.5763 -20.5752 -20.5752 -3.3143 -3.3142 -3.1319 -3.1319 -2.2597 -2.2594 -1.9787 -1.9785 -1.7649 -1.7637 -1.6834 -1.6805 -1.6483 -1.6470 -1.5738 -1.5702 -1.4877 -1.4848 -1.4444 -1.4425 -1.4284 -1.4253 -1.4053 -1.4031 4.8594 4.8620 5.3117 5.3491 5.4664 5.5344 5.5893 5.6147 5.7026 5.7124 5.8507 5.8684 6.0082 6.0166 6.1118 6.1305 6.1431 6.1658 6.2270 6.2331 6.7417 6.7506 6.8949 6.8979 7.0572 7.0617 7.1896 7.2172 7.3534 7.3915 7.4576 7.5134 7.5781 7.6182 7.6473 7.6620 7.7251 7.7630 7.7696 7.8162 7.8971 7.9764 8.0529 8.0790 8.0928 8.1349 8.2595 8.3139 8.3239 8.3578 8.5803 8.6092 8.6342 8.6727 8.8683 8.8801 8.9957 9.0147 9.0709 9.1312 9.2417 9.2892 9.3220 9.3676 9.4442 9.4751 9.5817 9.6176 9.6434 9.6700 9.8788 9.9085 10.8947 10.9330 10.9875 11.0224 11.0899 11.1105 11.2234 11.2535 11.3313 11.3502 11.4226 11.5286 11.5595 11.6348 11.6898 11.7683 11.9133 11.9782 12.0061 12.0551 12.2457 12.2930 12.4422 12.5156 12.5647 12.6103 12.6896 12.7298 12.8513 12.8818 13.0044 13.0729 13.8349 13.8548 13.9143 13.9284 13.9502 13.9734 14.0349 14.0632 14.0732 14.0767 14.1159 14.1308 14.3003 14.3203 14.4177 14.4534 14.5211 14.5680 14.5945 14.6399 14.6776 14.7012 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 0.9995 0.0445 0.0004 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 k = 0.0000 0.4619-0.0000 ( 31806 PWs) bands (ev): -59.3040 -59.3040 -59.3034 -59.3034 -56.4809 -56.4809 -56.4809 -56.4809 -56.4780 -56.4780 -56.4779 -56.4779 -56.4207 -56.4207 -56.4207 -56.4207 -31.4360 -31.4360 -31.4359 -31.4359 -30.5175 -30.5175 -30.5174 -30.5174 -30.3037 -30.3037 -30.3036 -30.3036 -29.3921 -29.3921 -29.3914 -29.3914 -29.3797 -29.3797 -29.3790 -29.3789 -29.3287 -29.3287 -29.3286 -29.3286 -20.7914 -20.7914 -20.7859 -20.7858 -20.7509 -20.7508 -20.7474 -20.7474 -20.7155 -20.7155 -20.7130 -20.7129 -20.6751 -20.6751 -20.6686 -20.6686 -20.6504 -20.6504 -20.6484 -20.6484 -20.6216 -20.6216 -20.6168 -20.6168 -2.9161 -2.9161 -2.5589 -2.5588 -2.3137 -2.3127 -2.1681 -2.1668 -2.0273 -2.0267 -1.8295 -1.8291 -1.7805 -1.7805 -1.7083 -1.7082 -1.6998 -1.6995 -1.5527 -1.5511 -1.5229 -1.5210 -1.4519 -1.4518 4.9907 4.9979 5.0945 5.0947 5.1992 5.2133 5.6774 5.6970 5.9716 5.9872 6.1166 6.1173 6.3860 6.3945 6.4647 6.4693 6.4804 6.4894 6.5514 6.5625 6.8795 6.8906 6.9328 6.9570 6.9760 7.0081 7.1121 7.1355 7.1855 7.1977 7.2642 7.2953 7.3164 7.3429 7.6480 7.6670 8.0123 8.0579 8.0923 8.1094 8.1213 8.1257 8.1569 8.1625 8.2617 8.2649 8.3277 8.3429 8.5380 8.5573 8.5954 8.6408 8.7044 8.7165 8.8293 8.8315 8.8685 8.8843 8.9610 8.9674 9.1322 9.1634 9.2982 9.3261 9.3562 9.3794 9.5805 9.5872 9.8224 9.8386 10.0855 10.1315 10.4534 10.5173 10.6420 10.6616 10.7573 10.7980 10.8301 10.8410 10.9631 10.9829 11.0602 11.0632 11.5242 11.5541 11.5811 11.5967 11.7456 11.7535 11.9587 11.9596 12.1572 12.1631 12.3235 12.3356 12.5167 12.5371 12.8089 12.8559 12.9622 12.9672 13.4543 13.4923 13.5154 13.5214 13.6893 13.6909 13.8300 13.8440 14.0213 14.0236 14.1963 14.2087 14.2846 14.2848 14.3181 14.3719 14.4262 14.4308 14.4539 14.4661 14.5044 14.5270 14.7003 14.7011 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 0.9999 0.9998 0.0017 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1563 ( 31790 PWs) bands (ev): -59.3038 -59.3038 -59.3032 -59.3032 -56.4809 -56.4809 -56.4809 -56.4809 -56.4780 -56.4780 -56.4779 -56.4779 -56.4207 -56.4207 -56.4207 -56.4207 -31.4359 -31.4359 -31.4358 -31.4358 -30.5174 -30.5174 -30.5173 -30.5173 -30.3036 -30.3036 -30.3036 -30.3036 -29.3921 -29.3921 -29.3915 -29.3914 -29.3797 -29.3797 -29.3790 -29.3789 -29.3287 -29.3287 -29.3286 -29.3286 -20.7914 -20.7914 -20.7859 -20.7858 -20.7509 -20.7508 -20.7474 -20.7474 -20.7155 -20.7155 -20.7130 -20.7129 -20.6751 -20.6751 -20.6686 -20.6686 -20.6504 -20.6504 -20.6484 -20.6484 -20.6216 -20.6216 -20.6168 -20.6168 -2.8577 -2.8576 -2.6983 -2.6982 -2.2557 -2.2535 -2.1317 -2.1266 -2.0153 -2.0119 -1.8063 -1.8046 -1.7717 -1.7707 -1.7261 -1.7246 -1.7054 -1.7034 -1.5776 -1.5768 -1.5199 -1.5194 -1.4723 -1.4721 5.0194 5.0257 5.0690 5.0764 5.3979 5.4042 5.7506 5.7725 5.9323 5.9423 6.0913 6.1004 6.1435 6.1671 6.2184 6.2312 6.3602 6.3720 6.4598 6.4664 6.8257 6.8276 6.8991 6.9014 7.1068 7.1314 7.1503 7.1696 7.2352 7.2564 7.3741 7.3847 7.7236 7.7490 7.8683 7.8794 7.9819 8.0053 8.0782 8.1049 8.1113 8.1297 8.1753 8.1983 8.2360 8.2423 8.3067 8.3087 8.4749 8.5234 8.6059 8.6320 8.6699 8.6889 8.7222 8.7929 8.8159 8.8422 8.9396 8.9626 9.1364 9.1994 9.3145 9.4241 9.4427 9.4612 9.4988 9.5585 9.7401 9.7569 9.8454 9.8961 10.5094 10.5911 10.6325 10.6501 10.7065 10.7556 10.7757 10.8150 10.9668 10.9936 11.1197 11.1808 11.5668 11.5781 11.5821 11.6001 11.7927 11.8083 11.8730 11.8976 12.2345 12.2659 12.3360 12.3465 12.5556 12.5795 12.7110 12.7317 13.0682 13.0918 13.2839 13.3052 13.5499 13.6391 13.6949 13.7628 13.8738 13.9097 13.9622 14.0295 14.0768 14.0910 14.2582 14.2753 14.3075 14.3788 14.3951 14.4364 14.5153 14.5285 14.5593 14.6059 14.6277 14.6463 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 0.9970 0.9906 0.4742 0.1293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 31830 PWs) bands (ev): -59.3043 -59.3043 -59.3037 -59.3037 -56.4812 -56.4812 -56.4812 -56.4812 -56.4776 -56.4776 -56.4776 -56.4776 -56.4207 -56.4207 -56.4207 -56.4207 -31.4360 -31.4360 -31.4359 -31.4359 -30.5175 -30.5175 -30.5174 -30.5174 -30.3038 -30.3038 -30.3037 -30.3037 -29.3929 -29.3929 -29.3927 -29.3926 -29.3795 -29.3793 -29.3792 -29.3791 -29.3277 -29.3277 -29.3277 -29.3277 -20.7769 -20.7768 -20.7756 -20.7755 -20.7662 -20.7661 -20.7649 -20.7647 -20.7145 -20.7143 -20.7142 -20.7140 -20.6777 -20.6776 -20.6769 -20.6768 -20.6520 -20.6519 -20.6515 -20.6515 -20.6075 -20.6075 -20.6074 -20.6074 -3.0639 -3.0638 -2.6915 -2.6914 -2.2840 -2.2831 -1.9574 -1.9564 -1.9534 -1.9523 -1.7836 -1.7808 -1.7771 -1.7732 -1.7532 -1.7521 -1.6531 -1.6484 -1.6426 -1.6381 -1.4551 -1.4531 -1.4514 -1.4492 4.9973 5.0030 5.3205 5.3471 5.4774 5.4893 5.5043 5.5062 5.5553 5.5793 6.0627 6.1002 6.1853 6.2217 6.3718 6.3723 6.5164 6.5464 6.5469 6.5842 6.6833 6.6844 6.7036 6.7067 7.0706 7.0824 7.1655 7.1785 7.2308 7.2325 7.3927 7.3932 7.5748 7.5804 7.7718 7.7845 7.8363 7.8460 8.0319 8.0963 8.1106 8.1673 8.1909 8.2356 8.2454 8.2656 8.3578 8.4287 8.5056 8.5356 8.5504 8.5820 8.6849 8.7895 8.7968 8.8447 8.8747 8.8955 9.0906 9.1350 9.1352 9.1503 9.2723 9.2904 9.3742 9.3808 9.3972 9.5131 9.6927 9.7254 10.0498 10.0951 10.4322 10.4956 10.7565 10.7654 10.8108 10.8439 10.9428 10.9482 11.0198 11.0341 11.1177 11.1178 11.6075 11.6152 11.6564 11.6643 11.6792 11.6897 11.9935 11.9948 12.1453 12.1533 12.4064 12.4080 12.4446 12.4458 12.8188 12.8756 13.0225 13.0824 13.1269 13.2285 13.5560 13.5581 13.8686 13.8892 13.9087 13.9259 14.0029 14.0158 14.1544 14.1699 14.3865 14.4051 14.4110 14.4408 14.4817 14.5131 14.5549 14.6169 14.6530 14.6975 14.7184 14.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 k = 0.2000 0.3464 0.1563 ( 31831 PWs) bands (ev): -59.3041 -59.3041 -59.3039 -59.3039 -56.4812 -56.4812 -56.4812 -56.4812 -56.4776 -56.4776 -56.4776 -56.4776 -56.4207 -56.4207 -56.4207 -56.4207 -31.4360 -31.4360 -31.4359 -31.4359 -30.5175 -30.5175 -30.5174 -30.5174 -30.3037 -30.3037 -30.3037 -30.3037 -29.3929 -29.3928 -29.3928 -29.3927 -29.3794 -29.3793 -29.3792 -29.3791 -29.3277 -29.3277 -29.3277 -29.3277 -20.7768 -20.7768 -20.7756 -20.7755 -20.7662 -20.7661 -20.7648 -20.7648 -20.7144 -20.7142 -20.7142 -20.7140 -20.6777 -20.6776 -20.6769 -20.6768 -20.6520 -20.6519 -20.6515 -20.6515 -20.6075 -20.6075 -20.6074 -20.6074 -3.0018 -3.0017 -2.8347 -2.8346 -2.1072 -2.1052 -1.9422 -1.9380 -1.9300 -1.9254 -1.8669 -1.8550 -1.8427 -1.8363 -1.8292 -1.8267 -1.5814 -1.5804 -1.5656 -1.5648 -1.4919 -1.4911 -1.4812 -1.4805 5.1799 5.1878 5.3397 5.3610 5.4886 5.4978 5.5212 5.5446 5.5803 5.5965 5.8539 5.8619 6.1049 6.1286 6.1786 6.2135 6.3225 6.3285 6.4283 6.4414 6.7914 6.7992 6.8166 6.8230 7.0721 7.0852 7.2255 7.2291 7.3326 7.3376 7.4394 7.4493 7.8118 7.8438 7.8846 7.9198 7.9651 7.9950 8.0197 8.0476 8.0966 8.1144 8.1546 8.2036 8.2516 8.2845 8.3393 8.3880 8.4171 8.4681 8.4861 8.5086 8.6638 8.6710 8.8719 8.9216 8.9710 9.0642 9.1229 9.1415 9.1856 9.2196 9.2565 9.2742 9.3076 9.3230 9.3911 9.4670 9.5896 9.6041 9.6928 9.7609 10.6049 10.6652 10.6824 10.7431 10.7969 10.8611 10.8701 10.9471 10.9982 11.0854 11.1456 11.2270 11.5820 11.5888 11.6157 11.6363 11.7786 11.8138 11.8939 11.9238 12.2119 12.2360 12.3635 12.3722 12.5447 12.5782 12.7716 12.8029 12.9851 12.9996 13.0567 13.0737 13.6844 13.6931 13.9130 13.9453 13.9802 14.0243 14.0991 14.1122 14.1376 14.2211 14.2258 14.2956 14.3185 14.3377 14.4638 14.4944 14.5572 14.5878 14.6372 14.6753 14.6952 14.7186 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 0.9989 0.9860 0.1625 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 31792 PWs) bands (ev): -59.3039 -59.3039 -59.3032 -59.3032 -56.4800 -56.4800 -56.4800 -56.4800 -56.4787 -56.4787 -56.4787 -56.4787 -56.4208 -56.4208 -56.4208 -56.4208 -31.4359 -31.4359 -31.4358 -31.4358 -30.5174 -30.5174 -30.5173 -30.5173 -30.3037 -30.3037 -30.3036 -30.3036 -29.3882 -29.3882 -29.3880 -29.3879 -29.3818 -29.3817 -29.3816 -29.3815 -29.3300 -29.3300 -29.3300 -29.3300 -20.7768 -20.7768 -20.7766 -20.7766 -20.7492 -20.7489 -20.7489 -20.7486 -20.7286 -20.7286 -20.7285 -20.7285 -20.6675 -20.6673 -20.6667 -20.6666 -20.6410 -20.6409 -20.6407 -20.6407 -20.6310 -20.6309 -20.6303 -20.6303 -2.5465 -2.5451 -2.5030 -2.5013 -2.2296 -2.2286 -2.2138 -2.2130 -2.0660 -2.0655 -1.9622 -1.9609 -1.9352 -1.9339 -1.8594 -1.8593 -1.6976 -1.6971 -1.6034 -1.6000 -1.5853 -1.5820 -1.4853 -1.4850 5.2581 5.2582 5.3030 5.3034 5.4487 5.4519 5.6618 5.6653 6.0130 6.0259 6.2093 6.2405 6.2727 6.2733 6.3100 6.3187 6.4164 6.4312 6.5387 6.5501 6.7071 6.7128 6.7459 6.7621 6.8554 6.8771 6.9020 6.9168 7.0877 7.1095 7.1613 7.1667 7.5036 7.5483 7.5525 7.5717 8.0551 8.0710 8.1292 8.1437 8.2167 8.2556 8.2787 8.2876 8.3796 8.3811 8.3931 8.4082 8.4941 8.4962 8.5720 8.5919 8.7534 8.7637 8.7724 8.7975 9.0632 9.0778 9.2262 9.2878 9.2978 9.3270 9.4005 9.4650 9.6257 9.6403 9.7557 9.8749 9.8912 9.9380 10.0600 10.0673 10.3716 10.3808 10.4044 10.4523 10.5344 10.5473 10.6878 10.7027 10.7426 10.7755 10.8252 10.8392 11.4822 11.4881 11.5806 11.5807 11.7187 11.7222 11.8561 11.8600 12.1523 12.1628 12.1635 12.1673 12.6904 12.7090 12.8197 12.8225 12.9183 12.9485 13.2119 13.2416 13.6767 13.6897 13.7551 13.7937 13.8790 13.8861 13.9740 14.0229 14.1688 14.1849 14.2077 14.2162 14.2566 14.3487 14.3580 14.3806 14.4672 14.4890 14.5328 14.5746 14.6153 14.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7573 0.7011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1563 ( 31814 PWs) bands (ev): -59.3041 -59.3041 -59.3036 -59.3036 -56.4800 -56.4800 -56.4800 -56.4800 -56.4787 -56.4787 -56.4787 -56.4787 -56.4208 -56.4208 -56.4208 -56.4208 -31.4359 -31.4359 -31.4359 -31.4359 -30.5175 -30.5175 -30.5174 -30.5174 -30.3037 -30.3037 -30.3037 -30.3037 -29.3882 -29.3881 -29.3881 -29.3880 -29.3818 -29.3817 -29.3816 -29.3816 -29.3300 -29.3300 -29.3300 -29.3300 -20.7768 -20.7767 -20.7767 -20.7766 -20.7491 -20.7490 -20.7488 -20.7487 -20.7286 -20.7286 -20.7286 -20.7285 -20.6674 -20.6674 -20.6667 -20.6666 -20.6409 -20.6409 -20.6407 -20.6407 -20.6310 -20.6309 -20.6303 -20.6303 -2.5028 -2.4956 -2.4700 -2.4589 -2.3453 -2.3327 -2.3269 -2.3182 -2.0145 -2.0143 -1.9319 -1.9318 -1.8332 -1.8322 -1.8188 -1.8181 -1.6641 -1.6617 -1.6573 -1.6547 -1.6167 -1.6161 -1.5234 -1.5232 5.2840 5.2843 5.3054 5.3062 5.5913 5.6008 5.7584 5.7748 5.9656 5.9696 6.1087 6.1189 6.1698 6.1738 6.3011 6.3275 6.3684 6.3795 6.3893 6.4081 6.5030 6.5114 6.5568 6.5700 6.9374 6.9427 7.0188 7.0352 7.2903 7.3031 7.3694 7.3794 7.5297 7.5389 7.5702 7.5778 8.0272 8.0423 8.1478 8.1715 8.1806 8.1988 8.2540 8.2629 8.4414 8.4564 8.4755 8.4850 8.5642 8.5737 8.6527 8.6790 8.7133 8.7601 8.8140 8.8590 9.0395 9.0821 9.2155 9.2512 9.2906 9.3145 9.4092 9.4719 9.5786 9.6242 9.6745 9.7083 9.7620 9.8038 9.9357 9.9465 10.3150 10.3529 10.4134 10.4442 10.5559 10.5881 10.6236 10.6963 10.7702 10.8044 10.8896 10.9204 11.5484 11.5541 11.6030 11.6120 11.7121 11.7175 11.7824 11.7862 12.1676 12.1702 12.1999 12.2121 12.7085 12.7152 12.7699 12.7779 12.9623 13.0022 13.1038 13.1505 13.7188 13.7838 13.8286 13.8581 13.9272 13.9778 13.9927 14.0140 14.0722 14.1227 14.1391 14.1787 14.2395 14.2868 14.2939 14.3235 14.3862 14.4623 14.4947 14.5306 14.5760 14.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8716 ev ! total energy = -1437.07513111 Ry Harris-Foulkes estimate = -1437.07513111 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -486.85633109 Ry hartree contribution = 314.61832347 Ry xc contribution = -362.86533292 Ry ewald contribution = -901.97125226 Ry smearing contrib. (-TS) = -0.00053831 Ry convergence has been achieved in 15 iterations Writing output data file Ta3CrSe6.save init_run : 12.04s CPU 8.26s WALL ( 1 calls) electrons : 452.48s CPU 342.94s WALL ( 1 calls) Called by init_run: wfcinit : 10.52s CPU 7.34s WALL ( 1 calls) potinit : 0.28s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 359.19s CPU 293.98s WALL ( 15 calls) sum_band : 85.00s CPU 44.32s WALL ( 15 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.39s CPU 0.20s WALL ( 16 calls) newd : 7.79s CPU 4.35s WALL ( 16 calls) mix_rho : 0.36s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.60s WALL ( 310 calls) cegterg : 344.99s CPU 286.51s WALL ( 150 calls) Called by sum_band: sum_band:bec : 4.89s CPU 2.47s WALL ( 150 calls) addusdens : 2.17s CPU 1.58s WALL ( 15 calls) Called by *egterg: h_psi : 226.39s CPU 167.33s WALL ( 731 calls) s_psi : 13.90s CPU 13.86s WALL ( 731 calls) g_psi : 0.29s CPU 0.30s WALL ( 571 calls) cdiaghg : 68.33s CPU 68.71s WALL ( 721 calls) cegterg:over : 15.64s CPU 15.60s WALL ( 571 calls) cegterg:upda : 12.13s CPU 12.12s WALL ( 571 calls) cegterg:last : 4.93s CPU 4.91s WALL ( 150 calls) cdiaghg:chol : 2.73s CPU 2.88s WALL ( 721 calls) cdiaghg:inve : 2.40s CPU 2.37s WALL ( 721 calls) cdiaghg:para : 5.01s CPU 5.23s WALL ( 1442 calls) Called by h_psi: h_psi:vloc : 196.60s CPU 137.80s WALL ( 731 calls) h_psi:vnl : 28.48s CPU 28.60s WALL ( 731 calls) add_vuspsi : 13.62s CPU 13.71s WALL ( 731 calls) General routines calbec : 30.59s CPU 22.92s WALL ( 881 calls) fft : 1.01s CPU 0.55s WALL ( 300 calls) fftw : 246.84s CPU 162.10s WALL ( 390664 calls) Parallel routines fft_scatter : 154.91s CPU 112.99s WALL ( 390964 calls) PWSCF : 7m59.72s CPU 6m10.05s WALL This run was terminated on: 3:18:37 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=