Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:35:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 22 6 2575 410 66 Max 76 23 7 2578 428 69 Sum 2713 805 241 92769 15065 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7849 a.u. unit-cell volume = 333.6168 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 7.784923 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 114, 34) NL pseudopotentials 0.09 Mb ( 57, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 591) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 114, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 25.99797, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.2 secs total energy = -226.26242401 Ry Harris-Foulkes estimate = -226.78865156 Ry estimated scf accuracy < 0.64645312 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 5.0 total cpu time spent up to now is 14.1 secs total energy = -225.16297558 Ry Harris-Foulkes estimate = -230.88122950 Ry estimated scf accuracy < 42.78190170 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.3 secs total energy = -226.69528851 Ry Harris-Foulkes estimate = -226.76702132 Ry estimated scf accuracy < 0.22418733 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs total energy = -226.72729450 Ry Harris-Foulkes estimate = -226.73084178 Ry estimated scf accuracy < 0.02905298 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.9 secs total energy = -226.73007369 Ry Harris-Foulkes estimate = -226.73067334 Ry estimated scf accuracy < 0.00295443 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.8 total cpu time spent up to now is 30.7 secs total energy = -226.73075949 Ry Harris-Foulkes estimate = -226.73113935 Ry estimated scf accuracy < 0.00203256 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -226.73093037 Ry Harris-Foulkes estimate = -226.73093845 Ry estimated scf accuracy < 0.00003108 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 4.4 total cpu time spent up to now is 38.7 secs total energy = -226.73095773 Ry Harris-Foulkes estimate = -226.73096550 Ry estimated scf accuracy < 0.00002854 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.7 total cpu time spent up to now is 41.7 secs total energy = -226.73095883 Ry Harris-Foulkes estimate = -226.73095982 Ry estimated scf accuracy < 0.00000381 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.4 total cpu time spent up to now is 45.6 secs total energy = -226.73095990 Ry Harris-Foulkes estimate = -226.73095994 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.1 total cpu time spent up to now is 49.2 secs total energy = -226.73095995 Ry Harris-Foulkes estimate = -226.73095996 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 1.4 total cpu time spent up to now is 52.0 secs total energy = -226.73095994 Ry Harris-Foulkes estimate = -226.73095995 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.7 total cpu time spent up to now is 55.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -52.4451 -52.4451 -26.8356 -26.8356 -26.0065 -26.0065 -26.0065 -26.0065 0.3197 0.3197 9.0317 9.0317 9.2931 9.2931 9.2931 9.2931 10.0507 10.0507 10.0507 10.0507 11.2015 11.2015 11.2336 11.2336 11.2336 11.2336 13.1499 13.1499 13.1499 13.1499 14.8595 14.8595 15.3477 15.3477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1874 PWs) bands (ev): -52.4450 -52.4450 -26.8360 -26.8360 -26.0076 -26.0076 -26.0064 -26.0064 0.5555 0.5555 8.6881 8.6881 8.9949 8.9949 9.0711 9.0997 10.2573 10.2751 10.2751 10.3135 10.8007 10.8007 11.1688 11.1688 11.1905 11.2036 13.1112 13.1238 13.1238 13.1313 14.3532 14.3532 15.1897 15.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1877 PWs) bands (ev): -52.4448 -52.4448 -26.8370 -26.8370 -26.0102 -26.0102 -26.0063 -26.0063 1.1966 1.1966 7.4215 7.4215 8.6376 8.6376 8.7849 8.8065 10.4181 10.4181 10.4644 10.4933 10.4933 10.5189 11.2967 11.2967 11.3195 11.3334 13.0361 13.0514 13.0514 13.0627 13.7516 13.7516 15.4697 15.4697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1877 PWs) bands (ev): -52.4446 -52.4446 -26.8379 -26.8379 -26.0123 -26.0123 -26.0062 -26.0062 1.9285 1.9285 6.1358 6.1358 8.4511 8.4511 8.6237 8.6314 10.4033 10.4033 10.4431 10.4604 10.4717 10.4717 11.6584 11.6584 11.6693 11.6703 12.9444 12.9444 12.9480 12.9626 13.1935 13.1935 15.6051 15.6051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1874 PWs) bands (ev): -52.4450 -52.4450 -26.8360 -26.8360 -26.0076 -26.0076 -26.0064 -26.0064 0.5555 0.5555 8.6881 8.6881 8.9949 8.9949 9.0711 9.0997 10.2573 10.2751 10.2751 10.3135 10.8007 10.8007 11.1688 11.1688 11.1905 11.2036 13.1112 13.1238 13.1238 13.1313 14.3532 14.3532 15.1897 15.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1876 PWs) bands (ev): -52.4449 -52.4449 -26.8362 -26.8362 -26.0075 -26.0075 -26.0070 -26.0070 0.6303 0.6303 8.3277 8.3277 9.1634 9.1634 9.3369 9.3369 10.1892 10.1892 10.3023 10.3023 10.8681 10.8681 11.0365 11.0365 11.0717 11.0717 13.0183 13.0183 13.1701 13.1701 14.4172 14.4172 14.8773 14.8773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1880 PWs) bands (ev): -52.4448 -52.4448 -26.8372 -26.8370 -26.0096 -26.0095 -26.0071 -26.0071 1.1260 1.1267 7.6002 7.6040 8.8082 8.8196 9.0988 9.1116 10.3084 10.3164 10.4227 10.4525 10.6122 10.6364 11.0474 11.0625 11.0814 11.1003 12.8730 12.8819 13.1333 13.1443 13.9832 13.9989 14.7160 14.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1876 PWs) bands (ev): -52.4445 -52.4445 -26.8382 -26.8379 -26.0119 -26.0116 -26.0071 -26.0071 1.8348 1.8376 6.5876 6.6041 8.3119 8.3232 8.7868 8.7923 10.3361 10.3409 10.4726 10.4817 10.5650 10.5889 11.2776 11.3033 11.4947 11.5044 12.8015 12.8094 12.9732 12.9965 13.3783 13.3860 14.6168 14.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1882 PWs) bands (ev): -52.4445 -52.4445 -26.8385 -26.8381 -26.0126 -26.0122 -26.0071 -26.0071 2.1360 2.1407 6.1576 6.1801 8.2191 8.2440 8.5940 8.5960 10.3880 10.3966 10.4837 10.5003 10.5315 10.5369 11.5197 11.5364 11.5523 11.5746 12.7359 12.7576 13.0029 13.0067 13.1148 13.1206 14.4195 14.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1881 PWs) bands (ev): -52.4446 -52.4446 -26.8378 -26.8376 -26.0113 -26.0110 -26.0070 -26.0069 1.6050 1.6074 6.9510 6.9728 8.4403 8.4636 8.6203 8.6345 10.3268 10.3358 10.4863 10.5204 10.6346 10.6624 11.2546 11.2647 11.3055 11.3546 12.7521 12.7545 13.1592 13.1712 13.5886 13.6101 14.3752 14.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1899 PWs) bands (ev): -52.4449 -52.4449 -26.8368 -26.8366 -26.0090 -26.0089 -26.0067 -26.0067 0.9238 0.9244 8.0146 8.0206 8.6855 8.6964 9.0761 9.0888 10.2766 10.3043 10.5110 10.5522 10.5672 10.5700 11.0274 11.0779 11.1768 11.1869 12.9539 12.9661 13.1691 13.1832 14.1686 14.1897 14.6086 14.6394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1877 PWs) bands (ev): -52.4448 -52.4448 -26.8370 -26.8370 -26.0102 -26.0102 -26.0063 -26.0063 1.1966 1.1966 7.4215 7.4215 8.6376 8.6376 8.7849 8.8065 10.4181 10.4181 10.4644 10.4933 10.4933 10.5189 11.2967 11.2967 11.3195 11.3334 13.0361 13.0514 13.0514 13.0627 13.7516 13.7516 15.4697 15.4697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1880 PWs) bands (ev): -52.4448 -52.4448 -26.8372 -26.8370 -26.0096 -26.0095 -26.0071 -26.0071 1.1260 1.1267 7.6002 7.6040 8.8082 8.8196 9.0988 9.1116 10.3084 10.3164 10.4227 10.4525 10.6122 10.6364 11.0474 11.0625 11.0814 11.1003 12.8730 12.8819 13.1333 13.1443 13.9832 13.9989 14.7160 14.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1884 PWs) bands (ev): -52.4446 -52.4446 -26.8378 -26.8378 -26.0102 -26.0102 -26.0081 -26.0081 1.4260 1.4260 7.1823 7.1823 9.2223 9.2223 9.4610 9.4610 9.9401 9.9401 10.5723 10.5723 10.6503 10.6503 10.7936 10.7936 10.8166 10.8166 12.6517 12.6517 13.1011 13.1011 13.8814 13.8814 14.0719 14.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1873 PWs) bands (ev): -52.4444 -52.4444 -26.8388 -26.8386 -26.0120 -26.0117 -26.0086 -26.0086 1.9503 1.9533 6.7989 6.8117 8.5783 8.5851 9.1937 9.1958 10.1701 10.1776 10.4298 10.4659 10.6051 10.6164 10.8238 10.8241 11.1594 11.1740 12.5192 12.5247 12.9778 13.0006 13.4732 13.4784 13.6490 13.6626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1870 PWs) bands (ev): -52.4443 -52.4443 -26.8393 -26.8388 -26.0127 -26.0121 -26.0089 -26.0087 2.3159 2.3234 6.7058 6.7646 7.6791 7.7282 8.8480 8.8543 10.1855 10.1890 10.6157 10.6186 10.6929 10.6984 10.9929 11.0571 11.2780 11.2887 12.7008 12.7354 12.9414 12.9493 13.1221 13.1382 13.4937 13.5097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1865 PWs) bands (ev): -52.4444 -52.4444 -26.8388 -26.8384 -26.0123 -26.0116 -26.0084 -26.0081 2.1276 2.1342 6.7770 6.8464 7.7285 7.7988 8.6029 8.6103 10.2801 10.2895 10.5641 10.6019 10.8137 10.8477 11.0890 11.1065 11.2759 11.3709 12.4796 12.5262 13.2009 13.2066 13.4046 13.4050 13.5162 13.5619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1881 PWs) bands (ev): -52.4446 -52.4446 -26.8378 -26.8376 -26.0113 -26.0110 -26.0070 -26.0069 1.6050 1.6074 6.9510 6.9728 8.4403 8.4636 8.6203 8.6345 10.3268 10.3358 10.4863 10.5204 10.6346 10.6624 11.2546 11.2647 11.3055 11.3546 12.7521 12.7545 13.1592 13.1712 13.5886 13.6101 14.3752 14.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1877 PWs) bands (ev): -52.4446 -52.4446 -26.8379 -26.8379 -26.0123 -26.0123 -26.0062 -26.0062 1.9285 1.9285 6.1358 6.1358 8.4511 8.4511 8.6237 8.6314 10.4033 10.4033 10.4431 10.4604 10.4717 10.4717 11.6584 11.6584 11.6693 11.6703 12.9444 12.9444 12.9480 12.9626 13.1935 13.1935 15.6051 15.6051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1876 PWs) bands (ev): -52.4445 -52.4445 -26.8382 -26.8379 -26.0119 -26.0116 -26.0071 -26.0071 1.8348 1.8376 6.5876 6.6041 8.3119 8.3232 8.7868 8.7923 10.3361 10.3409 10.4726 10.4817 10.5650 10.5889 11.2776 11.3033 11.4947 11.5044 12.8015 12.8094 12.9732 12.9965 13.3783 13.3860 14.6168 14.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1873 PWs) bands (ev): -52.4444 -52.4444 -26.8388 -26.8386 -26.0120 -26.0117 -26.0086 -26.0086 1.9503 1.9533 6.7989 6.8117 8.5783 8.5851 9.1937 9.1958 10.1701 10.1776 10.4298 10.4659 10.6051 10.6164 10.8238 10.8241 11.1594 11.1740 12.5192 12.5247 12.9778 13.0006 13.4732 13.4784 13.6490 13.6626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1884 PWs) bands (ev): -52.4443 -52.4443 -26.8394 -26.8394 -26.0129 -26.0129 -26.0091 -26.0091 2.1980 2.1980 6.6230 6.6230 9.2931 9.2931 9.5543 9.5543 9.5930 9.5930 10.1063 10.1063 10.7019 10.7019 10.7495 10.7495 11.0700 11.0700 12.1820 12.1820 12.9336 12.9336 13.2832 13.2832 13.3121 13.3121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1866 PWs) bands (ev): -52.4442 -52.4442 -26.8397 -26.8394 -26.0132 -26.0127 -26.0094 -26.0093 2.3591 2.3642 6.6947 6.7143 8.3653 8.3714 9.2403 9.2521 9.9167 9.9238 10.3280 10.3994 10.7056 10.7079 10.7476 10.7703 11.1961 11.2026 12.4253 12.4293 12.8607 12.8793 13.0748 13.1226 13.2087 13.2195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1870 PWs) bands (ev): -52.4443 -52.4443 -26.8393 -26.8388 -26.0127 -26.0121 -26.0089 -26.0087 2.3159 2.3234 6.7058 6.7646 7.6791 7.7282 8.8480 8.8543 10.1855 10.1890 10.6157 10.6186 10.6929 10.6984 10.9929 11.0571 11.2780 11.2887 12.7008 12.7354 12.9414 12.9493 13.1221 13.1382 13.4937 13.5097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1882 PWs) bands (ev): -52.4445 -52.4445 -26.8385 -26.8381 -26.0126 -26.0122 -26.0071 -26.0071 2.1360 2.1407 6.1576 6.1801 8.2191 8.2440 8.5940 8.5960 10.3880 10.3966 10.4837 10.5003 10.5315 10.5369 11.5197 11.5364 11.5523 11.5746 12.7359 12.7576 13.0029 13.0067 13.1148 13.1206 14.4195 14.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1880 PWs) bands (ev): -52.4448 -52.4448 -26.8372 -26.8370 -26.0096 -26.0095 -26.0071 -26.0071 1.1260 1.1267 7.6002 7.6040 8.8082 8.8196 9.0988 9.1116 10.3084 10.3164 10.4227 10.4525 10.6122 10.6364 11.0474 11.0625 11.0814 11.1003 12.8730 12.8819 13.1333 13.1443 13.9832 13.9989 14.7160 14.7239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1899 PWs) bands (ev): -52.4449 -52.4449 -26.8368 -26.8366 -26.0090 -26.0089 -26.0067 -26.0067 0.9238 0.9244 8.0146 8.0206 8.6855 8.6964 9.0761 9.0888 10.2766 10.3043 10.5110 10.5522 10.5672 10.5700 11.0274 11.0779 11.1768 11.1869 12.9539 12.9661 13.1691 13.1832 14.1686 14.1897 14.6086 14.6394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1874 PWs) bands (ev): -52.4446 -52.4445 -26.8382 -26.8379 -26.0112 -26.0108 -26.0078 -26.0078 1.6516 1.6543 7.0566 7.0759 8.4987 8.6026 8.7392 8.8704 10.2973 10.3226 10.5080 10.5646 10.6324 10.6673 10.9794 11.0081 11.1367 11.2018 12.6608 12.6659 13.1121 13.1340 13.7927 13.8468 13.8490 13.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1861 PWs) bands (ev): -52.4444 -52.4444 -26.8390 -26.8385 -26.0124 -26.0118 -26.0084 -26.0083 2.1894 2.1959 6.6303 6.6735 7.9162 7.9602 8.6442 8.6913 10.2769 10.2901 10.5568 10.5825 10.6586 10.6706 11.0812 11.1108 11.3925 11.4525 12.6122 12.6377 12.9881 13.0163 13.2395 13.2481 13.7152 13.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1876 PWs) bands (ev): -52.4445 -52.4445 -26.8382 -26.8379 -26.0119 -26.0116 -26.0071 -26.0071 1.8348 1.8376 6.5876 6.6041 8.3119 8.3232 8.7868 8.7923 10.3361 10.3409 10.4726 10.4817 10.5650 10.5889 11.2776 11.3033 11.4947 11.5044 12.8015 12.8094 12.9732 12.9965 13.3783 13.3860 14.6168 14.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1881 PWs) bands (ev): -52.4446 -52.4446 -26.8378 -26.8376 -26.0113 -26.0110 -26.0070 -26.0069 1.6050 1.6074 6.9510 6.9728 8.4403 8.4636 8.6203 8.6345 10.3268 10.3358 10.4863 10.5204 10.6346 10.6624 11.2546 11.2647 11.3055 11.3546 12.7521 12.7545 13.1592 13.1712 13.5886 13.6101 14.3752 14.3981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1874 PWs) bands (ev): -52.4446 -52.4445 -26.8382 -26.8379 -26.0112 -26.0108 -26.0078 -26.0078 1.6516 1.6543 7.0566 7.0759 8.4987 8.6026 8.7392 8.8704 10.2973 10.3226 10.5080 10.5646 10.6324 10.6673 10.9794 11.0081 11.1367 11.2018 12.6608 12.6659 13.1121 13.1340 13.7927 13.8468 13.8490 13.8865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1873 PWs) bands (ev): -52.4444 -52.4444 -26.8388 -26.8386 -26.0120 -26.0117 -26.0086 -26.0086 1.9503 1.9533 6.7989 6.8117 8.5783 8.5851 9.1937 9.1958 10.1701 10.1776 10.4298 10.4659 10.6051 10.6164 10.8238 10.8241 11.1594 11.1740 12.5192 12.5247 12.9778 13.0006 13.4732 13.4784 13.6490 13.6625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1863 PWs) bands (ev): -52.4443 -52.4443 -26.8395 -26.8391 -26.0127 -26.0122 -26.0093 -26.0093 2.2964 2.3025 6.7879 6.8141 8.2133 8.2524 8.7527 8.8286 10.1476 10.1719 10.4615 10.4910 10.6624 10.6925 10.7758 10.8075 11.2800 11.3467 12.4919 12.5020 12.9044 12.9411 13.1922 13.2370 13.2667 13.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1867 PWs) bands (ev): -52.4443 -52.4443 -26.8396 -26.8390 -26.0127 -26.0119 -26.0096 -26.0094 2.4054 2.4141 7.0620 7.2442 7.3473 7.5158 8.5898 8.6237 10.1027 10.1291 10.6598 10.6858 10.7213 10.7493 10.7940 10.8442 11.3471 11.4387 12.6836 12.7283 12.9663 12.9831 13.0804 13.1211 13.1544 13.1922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1861 PWs) bands (ev): -52.4444 -52.4444 -26.8390 -26.8385 -26.0124 -26.0118 -26.0084 -26.0083 2.1894 2.1959 6.6303 6.6735 7.9162 7.9602 8.6442 8.6913 10.2769 10.2901 10.5568 10.5825 10.6586 10.6706 11.0812 11.1108 11.3925 11.4525 12.6122 12.6377 12.9881 13.0163 13.2395 13.2481 13.7152 13.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1882 PWs) bands (ev): -52.4445 -52.4445 -26.8385 -26.8381 -26.0126 -26.0122 -26.0071 -26.0071 2.1360 2.1407 6.1576 6.1801 8.2191 8.2440 8.5940 8.5960 10.3880 10.3966 10.4837 10.5003 10.5315 10.5369 11.5197 11.5364 11.5523 11.5746 12.7359 12.7576 13.0029 13.0067 13.1148 13.1206 14.4195 14.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1861 PWs) bands (ev): -52.4444 -52.4444 -26.8390 -26.8385 -26.0124 -26.0118 -26.0084 -26.0083 2.1894 2.1959 6.6303 6.6735 7.9162 7.9602 8.6442 8.6913 10.2769 10.2901 10.5568 10.5825 10.6586 10.6706 11.0812 11.1108 11.3925 11.4525 12.6122 12.6377 12.9881 13.0163 13.2395 13.2481 13.7152 13.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1863 PWs) bands (ev): -52.4443 -52.4443 -26.8395 -26.8391 -26.0127 -26.0122 -26.0093 -26.0093 2.2964 2.3025 6.7879 6.8141 8.2133 8.2524 8.7527 8.8286 10.1476 10.1719 10.4615 10.4910 10.6624 10.6925 10.7758 10.8075 11.2800 11.3467 12.4919 12.5020 12.9044 12.9411 13.1922 13.2370 13.2667 13.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1866 PWs) bands (ev): -52.4442 -52.4442 -26.8397 -26.8394 -26.0132 -26.0127 -26.0094 -26.0093 2.3591 2.3642 6.6947 6.7143 8.3653 8.3714 9.2403 9.2521 9.9167 9.9238 10.3280 10.3994 10.7056 10.7079 10.7476 10.7703 11.1961 11.2026 12.4253 12.4293 12.8607 12.8793 13.0748 13.1225 13.2087 13.2195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1870 PWs) bands (ev): -52.4443 -52.4443 -26.8393 -26.8388 -26.0127 -26.0121 -26.0089 -26.0087 2.3159 2.3234 6.7058 6.7646 7.6791 7.7282 8.8480 8.8543 10.1855 10.1890 10.6157 10.6186 10.6929 10.6984 10.9929 11.0571 11.2780 11.2887 12.7008 12.7354 12.9414 12.9493 13.1221 13.1382 13.4937 13.5097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1861 PWs) bands (ev): -52.4444 -52.4444 -26.8390 -26.8385 -26.0124 -26.0118 -26.0084 -26.0083 2.1894 2.1959 6.6303 6.6735 7.9162 7.9602 8.6442 8.6913 10.2769 10.2901 10.5568 10.5825 10.6586 10.6706 11.0812 11.1108 11.3925 11.4525 12.6122 12.6377 12.9881 13.0163 13.2395 13.2481 13.7152 13.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1865 PWs) bands (ev): -52.4444 -52.4444 -26.8388 -26.8384 -26.0123 -26.0116 -26.0084 -26.0081 2.1276 2.1342 6.7770 6.8464 7.7285 7.7988 8.6029 8.6103 10.2801 10.2895 10.5641 10.6019 10.8137 10.8477 11.0890 11.1065 11.2759 11.3709 12.4796 12.5262 13.2009 13.2066 13.4046 13.4050 13.5162 13.5619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1867 PWs) bands (ev): -52.4443 -52.4443 -26.8396 -26.8390 -26.0127 -26.0119 -26.0096 -26.0094 2.4054 2.4141 7.0620 7.2442 7.3473 7.5158 8.5898 8.6237 10.1027 10.1291 10.6598 10.6858 10.7213 10.7493 10.7940 10.8442 11.3471 11.4387 12.6836 12.7283 12.9663 12.9831 13.0804 13.1211 13.1544 13.1922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9286 ev ! total energy = -226.73095994 Ry Harris-Foulkes estimate = -226.73095995 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.64597023 Ry hartree contribution = 56.73630277 Ry xc contribution = -63.53321512 Ry ewald contribution = -141.28807736 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VFeSb.save init_run : 3.36s CPU 1.82s WALL ( 1 calls) electrons : 95.90s CPU 50.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 1.16s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 74.43s CPU 39.39s WALL ( 13 calls) sum_band : 16.96s CPU 8.95s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.15s CPU 0.07s WALL ( 14 calls) newd : 4.30s CPU 2.30s WALL ( 14 calls) mix_rho : 0.13s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.12s WALL ( 1188 calls) cegterg : 72.27s CPU 38.29s WALL ( 572 calls) Called by sum_band: sum_band:bec : 5.80s CPU 2.94s WALL ( 572 calls) addusdens : 2.70s CPU 1.43s WALL ( 13 calls) Called by *egterg: h_psi : 42.85s CPU 23.29s WALL ( 2349 calls) s_psi : 2.58s CPU 1.33s WALL ( 2349 calls) g_psi : 0.05s CPU 0.03s WALL ( 1733 calls) cdiaghg : 24.47s CPU 12.46s WALL ( 2305 calls) cegterg:over : 1.46s CPU 0.77s WALL ( 1733 calls) cegterg:upda : 0.98s CPU 0.55s WALL ( 1733 calls) cegterg:last : 0.44s CPU 0.23s WALL ( 588 calls) cdiaghg:chol : 1.28s CPU 0.64s WALL ( 2305 calls) cdiaghg:inve : 0.51s CPU 0.23s WALL ( 2305 calls) cdiaghg:para : 1.48s CPU 0.74s WALL ( 4610 calls) Called by h_psi: h_psi:vloc : 37.35s CPU 20.39s WALL ( 2349 calls) h_psi:vnl : 5.44s CPU 2.87s WALL ( 2349 calls) add_vuspsi : 3.46s CPU 1.82s WALL ( 2349 calls) General routines calbec : 2.67s CPU 1.39s WALL ( 2921 calls) fft : 0.58s CPU 0.29s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 41.05s CPU 22.42s WALL ( 255448 calls) interpolate : 0.13s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 17.72s CPU 9.73s WALL ( 255974 calls) PWSCF : 1m43.43s CPU 0m57.57s WALL This run was terminated on: 3:36:40 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=