Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:17 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 55 15 5055 1826 265 Max 110 56 16 5058 1846 268 Sum 7885 4021 1111 364089 131869 19195 bravais-lattice index = 14 lattice parameter (alat) = 16.8828 a.u. unit-cell volume = 2675.1300 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 16.882812 celldm(2)= 1.000000 celldm(3)= 0.641919 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 0.641919 ) 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 1.557830 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 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 ) ( 0.3209593 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.3209593 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.3209593 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3209593 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( 0.3209593 ) isym = 10 inv. 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 ) ( 0.3209593 ) isym = 11 inv. 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 inv. 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3894575), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7789151), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3894575), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7789151), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3894575), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7789151), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 364089 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 131869 G-vectors FFT dimensions: ( 80, 80, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 472, 220) NL pseudopotentials 2.45 Mb ( 236, 680) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5058) G-vector shells 0.02 Mb ( 2421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.34 Mb ( 472, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 4.57 Mb ( 680, 2, 220) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 183.96316, renormalised to 184.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 22.4 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 6.2 total cpu time spent up to now is 71.9 secs total energy = -1455.78645782 Ry Harris-Foulkes estimate = -1456.22950129 Ry estimated scf accuracy < 0.65836157 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 7.8 total cpu time spent up to now is 110.5 secs total energy = -1454.84475516 Ry Harris-Foulkes estimate = -1456.64055258 Ry estimated scf accuracy < 8.45724635 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 7.8 total cpu time spent up to now is 148.6 secs total energy = -1455.65289404 Ry Harris-Foulkes estimate = -1456.46687654 Ry estimated scf accuracy < 5.71022493 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 7.9 total cpu time spent up to now is 177.8 secs total energy = -1456.01226718 Ry Harris-Foulkes estimate = -1456.09612524 Ry estimated scf accuracy < 0.36370622 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 10.4 total cpu time spent up to now is 204.8 secs total energy = -1456.04902927 Ry Harris-Foulkes estimate = -1456.06285408 Ry estimated scf accuracy < 0.05958125 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 11.4 total cpu time spent up to now is 250.4 secs total energy = -1456.06641079 Ry Harris-Foulkes estimate = -1456.06996847 Ry estimated scf accuracy < 0.01106202 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 4.8 total cpu time spent up to now is 272.3 secs total energy = -1456.06701831 Ry Harris-Foulkes estimate = -1456.06769155 Ry estimated scf accuracy < 0.00195438 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 8.8 total cpu time spent up to now is 315.2 secs total energy = -1456.06802112 Ry Harris-Foulkes estimate = -1456.06844922 Ry estimated scf accuracy < 0.00166761 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-07, avg # of iterations = 1.3 total cpu time spent up to now is 331.4 secs total energy = -1456.06797615 Ry Harris-Foulkes estimate = -1456.06810719 Ry estimated scf accuracy < 0.00040889 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 6.3 total cpu time spent up to now is 360.0 secs total energy = -1456.06820406 Ry Harris-Foulkes estimate = -1456.06827067 Ry estimated scf accuracy < 0.00047828 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 374.8 secs total energy = -1456.06815083 Ry Harris-Foulkes estimate = -1456.06821125 Ry estimated scf accuracy < 0.00026197 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 5.0 total cpu time spent up to now is 395.9 secs total energy = -1456.06820446 Ry Harris-Foulkes estimate = -1456.06820546 Ry estimated scf accuracy < 0.00001179 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 6.4 total cpu time spent up to now is 421.5 secs total energy = -1456.06820457 Ry Harris-Foulkes estimate = -1456.06820650 Ry estimated scf accuracy < 0.00000935 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.1 total cpu time spent up to now is 438.2 secs total energy = -1456.06820371 Ry Harris-Foulkes estimate = -1456.06820503 Ry estimated scf accuracy < 0.00000317 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 7.0 total cpu time spent up to now is 464.9 secs total energy = -1456.06820488 Ry Harris-Foulkes estimate = -1456.06820607 Ry estimated scf accuracy < 0.00000514 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.7 total cpu time spent up to now is 480.3 secs total energy = -1456.06820478 Ry Harris-Foulkes estimate = -1456.06820511 Ry estimated scf accuracy < 0.00000138 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-10, avg # of iterations = 6.3 total cpu time spent up to now is 503.3 secs total energy = -1456.06820538 Ry Harris-Foulkes estimate = -1456.06820547 Ry estimated scf accuracy < 0.00000068 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 1.3 total cpu time spent up to now is 518.1 secs total energy = -1456.06820532 Ry Harris-Foulkes estimate = -1456.06820539 Ry estimated scf accuracy < 0.00000037 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 5.0 total cpu time spent up to now is 538.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16531 PWs) bands (ev): -38.8223 -38.8223 -38.8022 -38.8022 -38.8022 -38.8022 -38.7988 -38.7988 -38.7922 -38.7922 -38.7922 -38.7922 -38.7263 -38.7263 -38.7128 -38.7128 -38.7128 -38.7128 -38.6991 -38.6991 -38.6851 -38.6851 -38.6851 -38.6851 -38.4443 -38.4443 -38.4431 -38.4431 -17.8505 -17.8505 -17.8496 -17.8496 -17.8470 -17.8470 -17.8174 -17.8174 -17.7983 -17.7983 -17.7818 -17.7818 -17.7642 -17.7642 -17.7512 -17.7512 -17.7433 -17.7433 -17.7172 -17.7172 -17.6873 -17.6873 -17.6523 -17.6523 -17.4619 -17.4619 -17.4610 -17.4610 -17.4047 -17.4047 -17.3898 -17.3898 -17.3782 -17.3782 -17.3552 -17.3552 -17.3428 -17.3428 -17.3001 -17.3001 -17.2912 -17.2912 -17.2823 -17.2823 -17.2746 -17.2746 -17.2676 -17.2676 -17.2656 -17.2656 -17.2334 -17.2334 -17.2310 -17.2310 -17.2296 -17.2296 -17.2186 -17.2186 -17.2053 -17.2053 -17.1933 -17.1933 -17.1651 -17.1651 -17.1504 -17.1504 -17.1499 -17.1499 -17.1214 -17.1214 -17.0928 -17.0928 -17.0767 -17.0767 -17.0740 -17.0740 -16.9424 -16.9424 -16.9189 -16.9189 -16.8889 -16.8889 -16.8725 -16.8725 -0.6646 -0.6646 0.1664 0.1664 0.1682 0.1682 0.1683 0.1683 0.3209 0.3209 0.3230 0.3230 5.6004 5.6004 5.9405 5.9405 5.9480 5.9480 6.1623 6.1623 6.5074 6.5074 6.7575 6.7575 6.7724 6.7724 7.2205 7.2205 7.2214 7.2214 7.2471 7.2471 7.2495 7.2495 7.5146 7.5146 7.6795 7.6795 7.7528 7.7528 7.7608 7.7608 7.8964 7.8964 8.0648 8.0648 8.0795 8.0795 8.5418 8.5418 9.5828 9.5828 9.6880 9.6880 9.7137 9.7137 9.9036 9.9036 9.9039 9.9039 10.4738 10.4738 10.4742 10.4742 10.4971 10.4971 10.5005 10.5005 10.5697 10.5697 10.5712 10.5712 10.6208 10.6208 10.7626 10.7626 11.0683 11.0683 11.1422 11.1422 11.1514 11.1514 11.2347 11.2347 11.2417 11.2417 11.3358 11.3358 11.3569 11.3569 11.3602 11.3602 11.3641 11.3641 11.5055 11.5055 11.5131 11.5131 11.8896 11.8896 12.1215 12.1215 12.3607 12.3607 12.3643 12.3643 12.5028 12.5028 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 0.6598 0.6598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3895 ( 16423 PWs) bands (ev): -38.8189 -38.8189 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-0.5235 0.0708 0.0708 0.2192 0.2192 0.2196 0.2196 0.3279 0.3279 0.3297 0.3297 5.7377 5.7377 5.8816 5.8816 5.8878 5.8878 5.9675 5.9675 6.2725 6.2725 6.2796 6.2796 6.6393 6.6393 7.0242 7.0242 7.2786 7.2786 7.2833 7.2833 7.5367 7.5367 7.5529 7.5529 7.5599 7.5599 7.7925 7.7925 7.8031 7.8031 7.8136 7.8136 7.9836 7.9836 7.9978 7.9978 9.1430 9.1430 9.3956 9.3956 9.6406 9.6406 9.7254 9.7254 10.1129 10.1129 10.1132 10.1132 10.3671 10.3671 10.3686 10.3686 10.4350 10.4350 10.4372 10.4372 10.8031 10.8031 10.8053 10.8053 10.8058 10.8058 10.9097 10.9097 11.1058 11.1058 11.1099 11.1099 11.1121 11.1121 11.1737 11.1737 11.1752 11.1752 11.2066 11.2066 11.3533 11.3533 11.3585 11.3585 11.3954 11.3954 11.5462 11.5462 11.5482 11.5482 11.8911 11.8911 12.1022 12.1022 12.2858 12.2858 12.3007 12.3008 12.3508 12.3511 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0900 0.0900 0.0772 0.0772 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7789 ( 16428 PWs) bands (ev): -38.8105 -38.8105 -38.8105 -38.8105 -38.7971 -38.7971 -38.7971 -38.7971 -38.7971 -38.7971 -38.7971 -38.7971 -38.7125 -38.7125 -38.7125 -38.7125 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.4440 -38.4440 -38.4440 -38.4440 -17.8392 -17.8392 -17.8392 -17.8392 -17.8285 -17.8285 -17.8285 -17.8285 -17.8094 -17.8094 -17.8094 -17.8094 -17.7396 -17.7396 -17.7396 -17.7396 -17.7266 -17.7266 -17.7266 -17.7266 -17.6890 -17.6890 -17.6890 -17.6890 -17.4652 -17.4652 -17.4652 -17.4652 -17.3798 -17.3798 -17.3798 -17.3798 -17.3542 -17.3542 -17.3542 -17.3542 -17.3386 -17.3386 -17.3386 -17.3386 -17.2916 -17.2916 -17.2916 -17.2916 -17.2694 -17.2694 -17.2694 -17.2694 -17.2606 -17.2606 -17.2606 -17.2606 -17.2181 -17.2181 -17.2181 -17.2181 -17.2122 -17.2122 -17.2122 -17.2122 -17.1767 -17.1767 -17.1767 -17.1767 -17.1434 -17.1434 -17.1434 -17.1434 -17.0954 -17.0954 -17.0954 -17.0954 -17.0931 -17.0931 -17.0931 -17.0931 -16.9296 -16.9296 -16.9296 -16.9296 -16.8907 -16.8907 -16.8907 -16.8907 -0.2039 -0.2039 -0.2039 -0.2039 0.3032 0.3032 0.3032 0.3032 0.3042 0.3042 0.3042 0.3042 5.8652 5.8652 5.8652 5.8652 5.8908 5.8908 5.8908 5.8908 5.8963 5.8963 5.8963 5.8963 6.6740 6.6740 6.6740 6.6740 7.5266 7.5266 7.5266 7.5266 7.5347 7.5347 7.5347 7.5347 7.6277 7.6277 7.6277 7.6277 7.8614 7.8614 7.8614 7.8614 7.8743 7.8743 7.8743 7.8743 9.2179 9.2179 9.2179 9.2179 9.7563 9.7563 9.7563 9.7563 10.2107 10.2107 10.2107 10.2107 10.2108 10.2108 10.2108 10.2108 10.7687 10.7687 10.7687 10.7687 10.7708 10.7708 10.7708 10.7708 10.9276 10.9276 10.9276 10.9276 11.0785 11.0785 11.0785 11.0785 11.0805 11.0805 11.0805 11.0805 11.2854 11.2854 11.2854 11.2854 11.5611 11.5611 11.5611 11.5611 11.5628 11.5628 11.5628 11.5628 11.8596 11.8596 11.8596 11.8597 11.9024 11.9024 11.9024 11.9024 12.0406 12.0406 12.0411 12.0417 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 0.5531 0.5531 0.5531 0.5531 0.5144 0.5144 0.5144 0.5144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16443 PWs) bands (ev): -38.8212 -38.8212 -38.8037 -38.8037 -38.8026 -38.8026 -38.7987 -38.7987 -38.7922 -38.7922 -38.7918 -38.7918 -38.7242 -38.7242 -38.7171 -38.7171 -38.7128 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6.6164 6.6165 6.7836 6.7870 6.8511 6.8531 6.8817 6.8820 7.0083 7.0086 7.1927 7.2012 7.2104 7.2144 7.4337 7.4351 7.5382 7.5407 7.5726 7.5765 7.6771 7.6782 7.8505 7.8524 7.8621 7.8626 7.9682 7.9690 9.0905 9.0921 9.5755 9.5756 9.7026 9.7055 9.8008 9.8047 9.8853 9.8855 10.0249 10.0264 10.1442 10.1443 10.3450 10.3492 10.3598 10.3611 10.4233 10.4269 10.4936 10.4939 10.5941 10.5948 10.6009 10.6020 10.7753 10.7761 10.9687 10.9730 11.0562 11.0580 11.1027 11.1037 11.1892 11.1894 11.1961 11.2003 11.3520 11.3539 11.4110 11.4142 11.4327 11.4355 11.5720 11.5761 11.6309 11.6329 11.8918 11.9002 11.9900 11.9937 12.0899 12.0938 12.2172 12.2208 12.3098 12.3100 12.3888 12.3931 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3895 ( 16458 PWs) bands (ev): -38.8179 -38.8179 -38.8021 -38.8021 -38.8019 -38.8019 -38.8010 -38.8010 -38.7938 -38.7938 -38.7933 -38.7933 -38.7204 -38.7204 -38.7138 -38.7138 -38.7088 -38.7088 -38.6979 -38.6979 -38.6911 -38.6911 -38.6892 -38.6892 -38.4441 -38.4441 -38.4436 -38.4436 -17.8480 -17.8480 -17.8463 -17.8438 -17.8352 -17.8344 -17.8311 -17.8303 -17.8132 -17.8128 -17.7831 -17.7811 -17.7540 -17.7531 -17.7488 -17.7450 -17.7378 -17.7335 -17.7131 -17.7073 -17.7017 -17.6835 -17.6759 -17.6650 -17.4646 -17.4639 -17.4634 -17.4613 -17.4039 -17.4028 -17.3755 -17.3742 -17.3656 -17.3607 -17.3553 -17.3552 -17.3499 -17.3491 -17.3101 -17.3080 -17.3024 -17.3018 -17.2817 -17.2811 -17.2744 -17.2729 -17.2658 -17.2656 -17.2610 -17.2562 -17.2424 -17.2393 -17.2347 -17.2291 -17.2258 -17.2229 -17.2146 -17.2142 -17.2027 -17.2027 -17.1932 -17.1929 -17.1819 -17.1761 -17.1529 -17.1491 -17.1382 -17.1362 -17.1130 -17.1125 -17.0928 -17.0920 -17.0808 -17.0786 -17.0761 -17.0758 -16.9387 -16.9386 -16.9297 -16.9296 -16.8880 -16.8868 -16.8837 -16.8826 -0.3729 -0.3726 -0.0268 -0.0265 0.1592 0.1593 0.1597 0.1606 0.2896 0.2912 0.3836 0.3839 5.7080 5.7091 6.0108 6.0114 6.1253 6.1273 6.1420 6.1428 6.4021 6.4045 6.4587 6.4624 6.6720 6.6726 6.8642 6.8699 6.8871 6.8887 7.2013 7.2026 7.4519 7.4530 7.5297 7.5310 7.5413 7.5434 7.6787 7.6816 7.6880 7.6895 7.8320 7.8331 7.8730 7.8747 7.9587 7.9594 9.2206 9.2233 9.4619 9.4629 9.7498 9.7500 9.7745 9.7758 10.0343 10.0346 10.1815 10.1816 10.2213 10.2233 10.3331 10.3345 10.3511 10.3525 10.4960 10.4966 10.5185 10.5193 10.6176 10.6191 10.8009 10.8010 10.8344 10.8365 11.0624 11.0648 11.1058 11.1083 11.1164 11.1171 11.1459 11.1488 11.2360 11.2384 11.2743 11.2807 11.3802 11.3819 11.4056 11.4078 11.4568 11.4633 11.6556 11.6599 11.7858 11.7895 11.8597 11.8598 11.9575 11.9590 12.0930 12.0936 12.3490 12.3516 12.3838 12.3850 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 0.1037 0.1034 0.0098 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7789 ( 16480 PWs) bands (ev): -38.8099 -38.8099 -38.8099 -38.8099 -38.7978 -38.7978 -38.7978 -38.7978 -38.7971 -38.7971 -38.7971 -38.7971 -38.7124 -38.7124 -38.7124 -38.7124 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.4440 -38.4440 -38.4440 -38.4440 -17.8423 -17.8423 -17.8422 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7.6713 7.6713 7.7721 7.7721 7.7737 7.7737 7.9020 7.9020 7.9022 7.9022 9.2486 9.2486 9.2494 9.2494 9.8417 9.8417 9.8432 9.8432 10.0420 10.0420 10.0431 10.0431 10.2341 10.2341 10.2343 10.2343 10.6233 10.6233 10.6240 10.6240 10.8280 10.8280 10.8283 10.8283 10.8782 10.8782 10.8791 10.8791 11.0549 11.0549 11.0576 11.0576 11.1208 11.1208 11.1236 11.1236 11.3035 11.3035 11.3059 11.3059 11.4292 11.4292 11.4303 11.4303 11.5753 11.5753 11.5770 11.5770 11.6713 11.6713 11.6726 11.6726 11.8597 11.8597 11.8611 11.8611 12.3631 12.3631 12.3643 12.3643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0156 0.0156 0.0152 0.0152 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 16473 PWs) bands (ev): -38.8205 -38.8205 -38.8037 -38.8037 -38.8037 -38.8037 -38.7987 -38.7987 -38.7919 -38.7919 -38.7919 -38.7919 -38.7210 -38.7210 -38.7210 -38.7210 -38.7130 -38.7130 -38.6905 -38.6905 -38.6905 -38.6905 -38.6851 -38.6851 -38.4437 -38.4437 -38.4437 -38.4437 -17.8544 -17.8544 -17.8479 -17.8462 -17.8421 -17.8421 -17.8326 -17.8274 -17.8088 -17.8088 -17.7707 -17.7707 -17.7599 -17.7599 -17.7557 -17.7530 -17.7530 -17.7390 -17.6994 -17.6994 -17.6860 -17.6762 -17.6762 -17.6575 -17.4627 -17.4624 -17.4624 -17.4622 -17.4116 -17.4116 -17.3859 -17.3766 -17.3695 -17.3695 -17.3655 -17.3451 -17.3450 -17.3450 -17.3021 -17.3021 -17.2931 -17.2931 -17.2824 -17.2824 -17.2732 -17.2732 -17.2681 -17.2583 -17.2583 -17.2543 -17.2533 -17.2533 -17.2491 -17.2232 -17.2172 -17.2172 -17.2143 -17.2143 -17.2118 -17.2066 -17.1947 -17.1947 -17.1840 -17.1825 -17.1507 -17.1363 -17.1363 -17.1334 -17.1262 -17.1262 -17.0968 -17.0803 -17.0803 -17.0725 -17.0676 -17.0676 -16.9385 -16.9385 -16.9362 -16.9362 -16.8832 -16.8796 -16.8781 -16.8781 -0.2709 -0.2709 -0.1819 -0.1814 -0.1814 -0.1814 0.3180 0.3180 0.3593 0.3615 0.3624 0.3624 6.0636 6.0636 6.1444 6.1509 6.1542 6.1542 6.5253 6.5360 6.5360 6.5390 6.7289 6.7413 6.7414 6.7414 6.8458 6.8458 6.8819 6.8819 7.2346 7.2346 7.2398 7.2401 7.4411 7.4411 7.5137 7.5224 7.5224 7.5357 7.6537 7.6641 7.6641 7.6715 7.7788 7.7788 7.9116 7.9116 9.4366 9.4393 9.4393 9.4419 9.6837 9.6837 9.6931 9.6931 10.0825 10.0825 10.0847 10.0884 10.0884 10.0891 10.2774 10.2792 10.2795 10.2795 10.4218 10.4218 10.4448 10.4448 10.4707 10.4708 10.4711 10.4711 10.9898 10.9898 11.0584 11.0584 11.0639 11.0669 11.0737 11.0737 11.1204 11.1252 11.1252 11.1293 11.3712 11.3719 11.3726 11.3726 11.5635 11.5715 11.5717 11.5717 11.6447 11.6447 11.7153 11.7153 12.1090 12.1090 12.1749 12.1773 12.1773 12.1818 12.3532 12.3593 12.3593 12.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3895 ( 16473 PWs) bands (ev): -38.8173 -38.8173 -38.8019 -38.8019 -38.8019 -38.8019 -38.8019 -38.8019 -38.7935 -38.7935 -38.7935 -38.7935 -38.7175 -38.7175 -38.7175 -38.7175 -38.7089 -38.7089 -38.6940 -38.6940 -38.6940 -38.6940 -38.6892 -38.6892 -38.4438 -38.4438 -38.4438 -38.4438 -17.8484 -17.8469 -17.8453 -17.8453 -17.8372 -17.8339 -17.8339 -17.8308 -17.8152 -17.8152 -17.7797 -17.7797 -17.7520 -17.7520 -17.7464 -17.7464 -17.7462 -17.7287 -17.7084 -17.7084 -17.6934 -17.6827 -17.6827 -17.6675 -17.4634 -17.4634 -17.4633 -17.4623 -17.4045 -17.4045 -17.3786 -17.3742 -17.3608 -17.3581 -17.3581 -17.3547 -17.3547 -17.3468 -17.3082 -17.3082 -17.3049 -17.3049 -17.2827 -17.2827 -17.2659 -17.2650 -17.2650 -17.2624 -17.2558 -17.2558 -17.2446 -17.2446 -17.2436 -17.2311 -17.2229 -17.2229 -17.2142 -17.2142 -17.2037 -17.2017 -17.1927 -17.1927 -17.1837 -17.1819 -17.1480 -17.1466 -17.1466 -17.1293 -17.1129 -17.1129 -17.1000 -17.0813 -17.0813 -17.0780 -17.0748 -17.0748 -16.9384 -16.9384 -16.9340 -16.9340 -16.8878 -16.8852 -16.8836 -16.8836 -0.1637 -0.1637 -0.0990 -0.0985 -0.0983 -0.0983 0.2559 0.2559 0.3357 0.3373 0.3381 0.3381 5.9016 5.9020 5.9041 5.9041 6.1858 6.1858 6.2789 6.2841 6.2908 6.2908 6.6569 6.6569 6.7354 6.7354 6.8562 6.8576 6.8576 6.8601 7.2297 7.2297 7.2866 7.2866 7.2922 7.2968 7.5529 7.5661 7.5661 7.5667 7.7672 7.7672 7.7861 7.7963 7.7963 7.7987 7.9403 7.9403 9.3531 9.3531 9.3532 9.3538 9.8645 9.8645 9.8682 9.8682 10.0471 10.0492 10.0492 10.0511 10.1940 10.1940 10.3616 10.3616 10.3762 10.3780 10.3780 10.3787 10.5281 10.5281 10.5625 10.5635 10.5636 10.5636 11.0719 11.0748 11.0773 11.0773 11.1266 11.1266 11.1771 11.1796 11.1796 11.1834 11.1900 11.1900 11.2547 11.2557 11.2599 11.2599 11.3905 11.3905 11.5818 11.5848 11.5881 11.5881 11.6163 11.6163 11.8755 11.8755 12.0220 12.0244 12.0244 12.0266 12.4360 12.4360 12.4376 12.4419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7789 ( 16416 PWs) bands (ev): -38.8096 -38.8096 -38.8096 -38.8096 -38.7982 -38.7982 -38.7982 -38.7982 -38.7972 -38.7972 -38.7972 -38.7972 -38.7124 -38.7124 -38.7124 -38.7124 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.6991 -38.4440 -38.4440 -38.4440 -38.4440 -17.8460 -17.8460 -17.8403 -17.8403 -17.8309 -17.8309 -17.8301 -17.8301 -17.8077 -17.8077 -17.8045 -17.8045 -17.7385 -17.7385 -17.7345 -17.7345 -17.7271 -17.7271 -17.7258 -17.7258 -17.6905 -17.6905 -17.6894 -17.6894 -17.4638 -17.4638 -17.4627 -17.4627 -17.3891 -17.3891 -17.3754 -17.3754 -17.3689 -17.3689 -17.3553 -17.3553 -17.3352 -17.3352 -17.3279 -17.3279 -17.3022 -17.3022 -17.2908 -17.2908 -17.2668 -17.2668 -17.2649 -17.2649 -17.2441 -17.2441 -17.2396 -17.2396 -17.2378 -17.2378 -17.2300 -17.2300 -17.2061 -17.2061 -17.2020 -17.2020 -17.1947 -17.1947 -17.1820 -17.1820 -17.1433 -17.1433 -17.1322 -17.1322 -17.1062 -17.1062 -17.0981 -17.0981 -17.0864 -17.0864 -17.0814 -17.0814 -16.9374 -16.9374 -16.9325 -16.9325 -16.8908 -16.8908 -16.8889 -16.8889 0.0084 0.0084 0.0092 0.0092 0.0687 0.0687 0.0691 0.0691 0.2895 0.2895 0.2906 0.2906 5.6328 5.6328 5.6351 5.6351 6.2056 6.2056 6.2119 6.2119 6.3725 6.3725 6.3806 6.3806 6.8402 6.8402 6.8445 6.8445 6.8769 6.8769 6.8779 6.8779 7.3996 7.3996 7.4107 7.4107 7.6632 7.6632 7.6738 7.6738 7.7540 7.7540 7.7593 7.7593 7.8445 7.8445 7.8555 7.8555 9.2749 9.2749 9.2749 9.2749 9.8201 9.8201 9.8201 9.8201 10.0199 10.0199 10.0209 10.0209 10.2801 10.2801 10.2803 10.2803 10.6059 10.6059 10.6071 10.6071 10.7396 10.7396 10.7415 10.7415 10.8920 10.8920 10.8930 10.8930 11.0742 11.0742 11.0763 11.0763 11.1455 11.1455 11.1455 11.1455 11.3088 11.3088 11.3140 11.3140 11.3905 11.3905 11.3948 11.3948 11.4493 11.4493 11.4566 11.4566 11.6190 11.6190 11.6267 11.6267 11.9002 11.9002 11.9036 11.9036 12.6817 12.6819 12.6921 12.6922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9130 0.9130 0.9015 0.9015 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7716 ev ! total energy = -1456.06820538 Ry Harris-Foulkes estimate = -1456.06820538 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -474.31869378 Ry hartree contribution = 292.18520574 Ry xc contribution = -272.11958749 Ry ewald contribution = -1001.81423922 Ry smearing contrib. (-TS) = -0.00089063 Ry convergence has been achieved in 19 iterations Writing output data file Sc7P3.save init_run : 14.18s CPU 10.38s WALL ( 1 calls) electrons : 649.60s CPU 516.59s WALL ( 1 calls) Called by init_run: wfcinit : 11.97s CPU 9.00s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 509.20s CPU 441.42s WALL ( 20 calls) sum_band : 120.34s CPU 63.26s WALL ( 20 calls) v_of_rho : 0.74s CPU 0.38s WALL ( 20 calls) v_h : 0.06s CPU 0.03s WALL ( 20 calls) v_xc : 0.69s CPU 0.35s WALL ( 20 calls) newd : 18.50s CPU 10.97s WALL ( 20 calls) mix_rho : 0.80s CPU 0.42s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.11s CPU 0.60s WALL ( 369 calls) cegterg : 491.74s CPU 432.32s WALL ( 180 calls) Called by sum_band: sum_band:bec : 15.59s CPU 7.97s WALL ( 180 calls) addusdens : 6.95s CPU 4.50s WALL ( 20 calls) Called by *egterg: h_psi : 271.19s CPU 209.75s WALL ( 1215 calls) s_psi : 27.24s CPU 27.16s WALL ( 1215 calls) g_psi : 0.20s CPU 0.20s WALL ( 1026 calls) cdiaghg : 159.51s CPU 160.10s WALL ( 1197 calls) cegterg:over : 16.57s CPU 16.54s WALL ( 1026 calls) cegterg:upda : 12.01s CPU 12.18s WALL ( 1026 calls) cegterg:last : 4.95s CPU 4.98s WALL ( 193 calls) cdiaghg:chol : 6.74s CPU 6.79s WALL ( 1197 calls) cdiaghg:inve : 5.75s CPU 5.89s WALL ( 1197 calls) cdiaghg:para : 12.83s CPU 12.81s WALL ( 2394 calls) Called by h_psi: h_psi:vloc : 227.76s CPU 166.53s WALL ( 1215 calls) h_psi:vnl : 42.68s CPU 42.71s WALL ( 1215 calls) add_vuspsi : 21.67s CPU 21.80s WALL ( 1215 calls) General routines calbec : 40.32s CPU 30.77s WALL ( 1395 calls) fft : 3.32s CPU 1.75s WALL ( 614 calls) ffts : 0.33s CPU 0.16s WALL ( 160 calls) fftw : 293.07s CPU 198.63s WALL ( 519964 calls) interpolate : 0.83s CPU 0.44s WALL ( 160 calls) Parallel routines fft_scatter : 196.64s CPU 144.41s WALL ( 520738 calls) PWSCF : 11m15.47s CPU 9m13.97s WALL This run was terminated on: 17:22:31 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=