Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:28 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), running on 72 processors 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 k-point group (pool) 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 75 38 10 3691 1321 194 Max 76 39 11 3696 1345 200 Sum 5461 2749 769 265987 95801 14163 bravais-lattice index = 14 lattice parameter (alat) = 14.0318 a.u. unit-cell volume = 1953.5678 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 14.031836 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 265987 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 95801 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 338, 130) NL pseudopotentials 1.23 Mb ( 169, 476) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3696) G-vector shells 0.01 Mb ( 1068) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 338, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.89 Mb ( 476, 2, 130) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 107.98842, renormalised to 108.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 64.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.0 secs total energy = -682.22311583 Ry Harris-Foulkes estimate = -682.87024756 Ry estimated scf accuracy < 0.97267686 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 4.5 total cpu time spent up to now is 37.3 secs total energy = -680.62057026 Ry Harris-Foulkes estimate = -684.77690375 Ry estimated scf accuracy < 23.53593735 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 5.9 total cpu time spent up to now is 49.1 secs total energy = -681.85064410 Ry Harris-Foulkes estimate = -683.01643180 Ry estimated scf accuracy < 11.15780334 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-04, avg # of iterations = 4.6 total cpu time spent up to now is 58.0 secs total energy = -682.67480612 Ry Harris-Foulkes estimate = -682.71604960 Ry estimated scf accuracy < 0.18824141 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.5 total cpu time spent up to now is 68.6 secs total energy = -682.70176739 Ry Harris-Foulkes estimate = -682.72336331 Ry estimated scf accuracy < 0.13123331 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.4 secs total energy = -682.69270511 Ry Harris-Foulkes estimate = -682.70505990 Ry estimated scf accuracy < 0.08898964 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 4.2 total cpu time spent up to now is 83.8 secs total energy = -682.69995795 Ry Harris-Foulkes estimate = -682.70088306 Ry estimated scf accuracy < 0.01628131 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 5.2 total cpu time spent up to now is 94.8 secs total energy = -682.70480699 Ry Harris-Foulkes estimate = -682.70439350 Ry estimated scf accuracy < 0.00626517 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 2.3 total cpu time spent up to now is 102.2 secs total energy = -682.70125426 Ry Harris-Foulkes estimate = -682.70491588 Ry estimated scf accuracy < 0.00801098 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-06, avg # of iterations = 4.7 total cpu time spent up to now is 114.6 secs total energy = -682.70338185 Ry Harris-Foulkes estimate = -682.70418122 Ry estimated scf accuracy < 0.00555062 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 121.4 secs total energy = -682.70298645 Ry Harris-Foulkes estimate = -682.70346949 Ry estimated scf accuracy < 0.00361905 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 2.4 total cpu time spent up to now is 128.8 secs total energy = -682.70299561 Ry Harris-Foulkes estimate = -682.70315120 Ry estimated scf accuracy < 0.00083435 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 5.3 total cpu time spent up to now is 139.2 secs total energy = -682.70322741 Ry Harris-Foulkes estimate = -682.70322811 Ry estimated scf accuracy < 0.00001889 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 7.7 total cpu time spent up to now is 152.5 secs total energy = -682.70324859 Ry Harris-Foulkes estimate = -682.70324782 Ry estimated scf accuracy < 0.00000287 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 4.7 total cpu time spent up to now is 164.0 secs total energy = -682.70324763 Ry Harris-Foulkes estimate = -682.70324998 Ry estimated scf accuracy < 0.00001210 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 170.8 secs total energy = -682.70324629 Ry Harris-Foulkes estimate = -682.70324789 Ry estimated scf accuracy < 0.00000536 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 4.1 total cpu time spent up to now is 181.6 secs total energy = -682.70324776 Ry Harris-Foulkes estimate = -682.70324780 Ry estimated scf accuracy < 0.00000037 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 1.5 total cpu time spent up to now is 188.6 secs total energy = -682.70324770 Ry Harris-Foulkes estimate = -682.70324777 Ry estimated scf accuracy < 0.00000022 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 197.3 secs total energy = -682.70324773 Ry Harris-Foulkes estimate = -682.70324773 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-12, avg # of iterations = 5.2 total cpu time spent up to now is 211.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12039 PWs) bands (ev): -42.4816 -42.4816 -42.4728 -42.4728 -42.4728 -42.4728 -42.4728 -42.4728 -21.4698 -21.4698 -21.4587 -21.4587 -21.4587 -21.4587 -21.4210 -21.4210 -20.9952 -20.9952 -20.9769 -20.9769 -20.9573 -20.9573 -20.9573 -20.9573 -20.9129 -20.9129 -20.9129 -20.9129 -20.9070 -20.9070 -20.9070 -20.9070 -6.2536 -6.2536 -5.1755 -5.1755 -5.1211 -5.1211 -5.1189 -5.1189 -5.1189 -5.1189 -5.0631 -5.0631 -5.0612 -5.0612 -5.0612 -5.0612 1.4212 1.4212 2.2070 2.2070 2.2715 2.2715 2.2715 2.2715 2.2725 2.2725 3.0088 3.0088 3.0088 3.0088 3.9197 3.9197 3.9418 3.9418 3.9418 3.9418 4.1827 4.1827 4.1828 4.1828 4.2070 4.2070 4.2988 4.2988 4.2988 4.2988 4.7429 4.7429 4.7752 4.7752 4.7752 4.7752 5.2063 5.2063 5.2541 5.2541 5.2541 5.2541 5.5855 5.5855 5.6140 5.6140 5.6140 5.6140 6.4671 6.4671 6.4671 6.4671 6.8089 6.8089 6.8089 6.8089 7.1884 7.1884 7.1884 7.1884 7.2362 7.2362 7.7636 7.7636 7.8563 7.8563 7.8563 7.8563 7.8700 7.8700 8.1633 8.1633 8.1633 8.1633 9.0119 9.0119 9.0119 9.0119 9.0205 9.0205 10.0013 10.0014 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 0.1912 0.1912 0.1912 0.1912 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 12002 PWs) bands (ev): -42.4807 -42.4807 -42.4737 -42.4737 -42.4728 -42.4728 -42.4728 -42.4728 -21.4668 -21.4668 -21.4583 -21.4583 -21.4555 -21.4555 -21.4248 -21.4248 -20.9916 -20.9916 -20.9730 -20.9730 -20.9572 -20.9572 -20.9511 -20.9511 -20.9198 -20.9198 -20.9178 -20.9178 -20.9105 -20.9105 -20.9086 -20.9086 -6.1212 -6.1212 -5.3107 -5.3107 -5.1805 -5.1805 -5.1379 -5.1379 -5.1347 -5.1347 -5.0625 -5.0625 -5.0483 -5.0483 -5.0477 -5.0477 1.6870 1.6870 2.2898 2.2898 2.4605 2.4605 2.4615 2.4615 2.6043 2.6043 3.0829 3.0829 3.0843 3.0843 3.7880 3.7880 3.8799 3.8799 3.8829 3.8829 3.9113 3.9113 4.0192 4.0192 4.0207 4.0207 4.3927 4.3927 4.4015 4.4015 4.5949 4.5949 4.6147 4.6147 4.6266 4.6266 4.9432 4.9432 4.9739 4.9739 5.0542 5.0542 5.4227 5.4227 5.5056 5.5056 5.5280 5.5280 6.6765 6.6765 6.6886 6.6886 6.7858 6.7858 6.8092 6.8092 7.1247 7.1247 7.1411 7.1411 7.2691 7.2691 7.2954 7.2954 7.6752 7.6752 7.6970 7.6970 8.2992 8.2992 8.4305 8.4305 8.4310 8.4310 9.1817 9.1817 9.1844 9.1844 9.2429 9.2429 9.7850 9.7853 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 0.9623 0.9623 0.8843 0.8843 0.0006 0.0006 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 k = 0.0000 0.0000-0.6124 ( 11966 PWs) bands (ev): -42.4794 -42.4794 -42.4750 -42.4750 -42.4728 -42.4728 -42.4728 -42.4728 -21.4647 -21.4647 -21.4580 -21.4580 -21.4493 -21.4493 -21.4306 -21.4306 -20.9896 -20.9896 -20.9637 -20.9637 -20.9560 -20.9560 -20.9399 -20.9399 -20.9345 -20.9345 -20.9289 -20.9289 -20.9111 -20.9111 -20.9091 -20.9091 -5.8645 -5.8645 -5.6176 -5.6176 -5.1977 -5.1977 -5.1510 -5.1510 -5.1468 -5.1468 -5.0573 -5.0573 -5.0390 -5.0390 -5.0373 -5.0373 2.1165 2.1165 2.3258 2.3258 2.7470 2.7470 2.7482 2.7482 2.9390 2.9390 3.1700 3.1700 3.1820 3.1820 3.5965 3.5965 3.6040 3.6040 3.6263 3.6263 4.0228 4.0228 4.0243 4.0243 4.0475 4.0475 4.0503 4.0503 4.2869 4.2869 4.2968 4.2968 4.4863 4.4863 4.4938 4.4938 4.5333 4.5333 4.8035 4.8035 4.8344 4.8344 5.4338 5.4338 5.4581 5.4581 5.5621 5.5621 6.7069 6.7069 6.7181 6.7181 6.8078 6.8078 6.9461 6.9461 7.0089 7.0089 7.0845 7.0845 7.3397 7.3397 7.3614 7.3614 7.4519 7.4519 7.4952 7.4952 8.6829 8.6829 8.6834 8.6834 8.8661 8.8661 9.0732 9.0732 9.4550 9.4550 9.4593 9.4594 9.4950 9.4966 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 12002 PWs) bands (ev): -42.4807 -42.4807 -42.4737 -42.4737 -42.4728 -42.4728 -42.4728 -42.4728 -21.4668 -21.4668 -21.4583 -21.4583 -21.4554 -21.4554 -21.4248 -21.4248 -20.9916 -20.9916 -20.9730 -20.9730 -20.9572 -20.9572 -20.9511 -20.9511 -20.9198 -20.9198 -20.9178 -20.9178 -20.9105 -20.9105 -20.9086 -20.9086 -6.1212 -6.1212 -5.3107 -5.3107 -5.1805 -5.1805 -5.1379 -5.1379 -5.1347 -5.1347 -5.0625 -5.0625 -5.0483 -5.0483 -5.0477 -5.0477 1.6870 1.6870 2.2898 2.2898 2.4605 2.4605 2.4615 2.4615 2.6043 2.6043 3.0829 3.0829 3.0843 3.0843 3.7880 3.7880 3.8799 3.8799 3.8829 3.8829 3.9113 3.9113 4.0192 4.0192 4.0207 4.0207 4.3927 4.3927 4.4015 4.4015 4.5949 4.5949 4.6147 4.6147 4.6266 4.6266 4.9432 4.9432 4.9739 4.9739 5.0542 5.0542 5.4227 5.4227 5.5056 5.5056 5.5280 5.5280 6.6765 6.6765 6.6886 6.6886 6.7858 6.7858 6.8092 6.8092 7.1247 7.1247 7.1411 7.1411 7.2691 7.2691 7.2954 7.2954 7.6752 7.6752 7.6970 7.6970 8.2992 8.2992 8.4305 8.4305 8.4310 8.4310 9.1817 9.1817 9.1844 9.1844 9.2429 9.2429 9.7850 9.7852 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 0.9623 0.9623 0.8843 0.8843 0.0006 0.0006 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 k = 0.0000 0.2887 0.2041 ( 12023 PWs) bands (ev): -42.4803 -42.4803 -42.4741 -42.4741 -42.4728 -42.4728 -42.4728 -42.4728 -21.4655 -21.4655 -21.4588 -21.4588 -21.4540 -21.4540 -21.4263 -21.4263 -20.9890 -20.9890 -20.9745 -20.9745 -20.9532 -20.9532 -20.9521 -20.9521 -20.9214 -20.9214 -20.9156 -20.9156 -20.9141 -20.9141 -20.9110 -20.9110 -6.0785 -6.0785 -5.2624 -5.2624 -5.2181 -5.2181 -5.1584 -5.1584 -5.1569 -5.1569 -5.1331 -5.1331 -5.0310 -5.0310 -5.0293 -5.0293 1.7765 1.7765 2.3289 2.3289 2.5519 2.5519 2.5993 2.5993 2.6026 2.6026 3.0774 3.0774 3.1869 3.1869 3.6020 3.6020 3.8490 3.8490 3.8653 3.8653 3.9308 3.9308 4.0453 4.0453 4.0523 4.0523 4.3307 4.3307 4.3481 4.3481 4.6053 4.6053 4.6100 4.6100 4.6156 4.6156 4.7225 4.7225 4.9100 4.9100 5.1620 5.1620 5.1677 5.1677 5.5477 5.5477 5.5534 5.5534 6.5824 6.5824 6.7396 6.7396 6.7829 6.7829 6.8332 6.8332 7.1199 7.1199 7.2316 7.2316 7.2445 7.2445 7.2696 7.2696 7.4810 7.4810 7.4974 7.4974 8.2742 8.2742 8.5722 8.5722 8.6936 8.6936 8.8745 8.8745 9.4315 9.4315 9.4433 9.4433 9.8472 9.8473 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 0.9732 0.9732 0.0098 0.0098 0.0038 0.0038 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 12036 PWs) bands (ev): -42.4788 -42.4788 -42.4756 -42.4756 -42.4728 -42.4728 -42.4728 -42.4728 -21.4630 -21.4630 -21.4586 -21.4586 -21.4470 -21.4470 -21.4332 -21.4332 -20.9862 -20.9862 -20.9669 -20.9669 -20.9537 -20.9537 -20.9387 -20.9387 -20.9365 -20.9365 -20.9242 -20.9242 -20.9165 -20.9165 -20.9117 -20.9117 -5.8259 -5.8259 -5.5081 -5.5081 -5.3364 -5.3364 -5.2120 -5.2120 -5.1711 -5.1711 -5.0482 -5.0482 -5.0193 -5.0193 -5.0149 -5.0149 2.2146 2.2146 2.4858 2.4858 2.7214 2.7214 2.9058 2.9058 2.9627 2.9627 3.2419 3.2419 3.2924 3.2924 3.3138 3.3138 3.6353 3.6353 3.6882 3.6882 3.8376 3.8376 3.9849 3.9849 4.0369 4.0369 4.0442 4.0442 4.1526 4.1526 4.3309 4.3309 4.4551 4.4551 4.5365 4.5365 4.6144 4.6144 4.7525 4.7525 5.1023 5.1023 5.1937 5.1937 5.2303 5.2303 5.5226 5.5226 6.7183 6.7183 6.7833 6.7833 6.8245 6.8245 6.8752 6.8752 6.9329 6.9329 7.0344 7.0344 7.2356 7.2356 7.3143 7.3143 7.3197 7.3197 7.3720 7.3720 8.6002 8.6002 8.8891 8.8891 8.9283 8.9283 9.1811 9.1811 9.4142 9.4142 9.4499 9.4499 9.6617 9.6617 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 0.9999 0.9999 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 12020 PWs) bands (ev): -42.4794 -42.4794 -42.4750 -42.4750 -42.4728 -42.4728 -42.4728 -42.4728 -21.4641 -21.4641 -21.4583 -21.4583 -21.4499 -21.4499 -21.4303 -21.4303 -20.9883 -20.9883 -20.9665 -20.9665 -20.9570 -20.9570 -20.9422 -20.9422 -20.9327 -20.9327 -20.9203 -20.9203 -20.9151 -20.9151 -20.9110 -20.9110 -5.9251 -5.9251 -5.4133 -5.4133 -5.3423 -5.3423 -5.2003 -5.2003 -5.1539 -5.1539 -5.0330 -5.0330 -5.0267 -5.0267 -5.0178 -5.0178 2.0510 2.0510 2.4045 2.4045 2.6893 2.6893 2.8492 2.8492 2.8603 2.8603 3.1685 3.1685 3.1973 3.1973 3.3548 3.3548 3.7200 3.7200 3.7652 3.7652 3.8697 3.8697 4.0034 4.0034 4.0154 4.0154 4.0992 4.0992 4.2564 4.2564 4.4376 4.4376 4.5234 4.5234 4.5333 4.5333 4.7638 4.7638 4.7867 4.7867 5.0556 5.0556 5.2636 5.2636 5.3065 5.3065 5.4652 5.4652 6.7592 6.7592 6.7818 6.7818 6.8407 6.8407 6.8583 6.8583 6.9201 6.9201 7.0857 7.0857 7.1993 7.1993 7.2783 7.2783 7.3442 7.3442 7.5772 7.5772 8.6538 8.6538 8.7749 8.7749 8.8204 8.8204 9.1332 9.1332 9.2701 9.2701 9.4352 9.4352 9.5302 9.5302 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 0.9978 0.9978 0.0957 0.0957 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 11966 PWs) bands (ev): -42.4794 -42.4794 -42.4750 -42.4750 -42.4728 -42.4728 -42.4728 -42.4728 -21.4647 -21.4647 -21.4580 -21.4580 -21.4493 -21.4493 -21.4306 -21.4306 -20.9896 -20.9896 -20.9637 -20.9637 -20.9560 -20.9560 -20.9399 -20.9399 -20.9345 -20.9345 -20.9289 -20.9289 -20.9111 -20.9111 -20.9091 -20.9091 -5.8645 -5.8645 -5.6176 -5.6176 -5.1977 -5.1977 -5.1510 -5.1510 -5.1468 -5.1468 -5.0574 -5.0574 -5.0390 -5.0390 -5.0373 -5.0373 2.1165 2.1165 2.3258 2.3258 2.7470 2.7470 2.7482 2.7482 2.9390 2.9390 3.1700 3.1700 3.1820 3.1820 3.5966 3.5966 3.6040 3.6040 3.6263 3.6263 4.0228 4.0228 4.0243 4.0243 4.0475 4.0475 4.0503 4.0503 4.2869 4.2869 4.2968 4.2968 4.4863 4.4863 4.4938 4.4938 4.5333 4.5333 4.8035 4.8035 4.8344 4.8344 5.4338 5.4338 5.4581 5.4581 5.5621 5.5621 6.7069 6.7069 6.7181 6.7181 6.8078 6.8078 6.9461 6.9461 7.0089 7.0089 7.0845 7.0845 7.3397 7.3397 7.3614 7.3614 7.4519 7.4519 7.4952 7.4952 8.6829 8.6829 8.6834 8.6834 8.8661 8.8661 9.0732 9.0732 9.4549 9.4549 9.4592 9.4593 9.4950 9.4950 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12036 PWs) bands (ev): -42.4788 -42.4788 -42.4756 -42.4756 -42.4728 -42.4728 -42.4728 -42.4728 -21.4630 -21.4630 -21.4586 -21.4586 -21.4470 -21.4470 -21.4332 -21.4332 -20.9862 -20.9862 -20.9669 -20.9669 -20.9537 -20.9537 -20.9387 -20.9387 -20.9365 -20.9365 -20.9242 -20.9242 -20.9165 -20.9165 -20.9117 -20.9117 -5.8259 -5.8259 -5.5081 -5.5081 -5.3364 -5.3364 -5.2120 -5.2120 -5.1711 -5.1711 -5.0482 -5.0482 -5.0193 -5.0193 -5.0149 -5.0149 2.2146 2.2146 2.4858 2.4858 2.7214 2.7214 2.9058 2.9058 2.9627 2.9627 3.2419 3.2419 3.2924 3.2924 3.3138 3.3138 3.6353 3.6353 3.6882 3.6882 3.8376 3.8376 3.9849 3.9849 4.0369 4.0369 4.0442 4.0442 4.1526 4.1526 4.3309 4.3309 4.4551 4.4551 4.5365 4.5365 4.6144 4.6144 4.7525 4.7525 5.1023 5.1023 5.1937 5.1937 5.2303 5.2303 5.5226 5.5226 6.7183 6.7183 6.7833 6.7833 6.8245 6.8245 6.8752 6.8752 6.9329 6.9329 7.0344 7.0344 7.2356 7.2356 7.3143 7.3143 7.3197 7.3197 7.3720 7.3720 8.6002 8.6002 8.8891 8.8891 8.9283 8.9283 9.1811 9.1811 9.4142 9.4142 9.4499 9.4499 9.6617 9.6617 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 0.9999 0.9999 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 11966 PWs) bands (ev): -42.4772 -42.4772 -42.4772 -42.4772 -42.4728 -42.4728 -42.4728 -42.4728 -21.4604 -21.4604 -21.4603 -21.4603 -21.4400 -21.4400 -21.4400 -21.4400 -20.9772 -20.9772 -20.9772 -20.9772 -20.9405 -20.9405 -20.9405 -20.9405 -20.9350 -20.9350 -20.9350 -20.9350 -20.9149 -20.9149 -20.9149 -20.9149 -5.6572 -5.6572 -5.6572 -5.6572 -5.2300 -5.2300 -5.2299 -5.2299 -5.1887 -5.1887 -5.1886 -5.1886 -5.0044 -5.0044 -5.0044 -5.0044 2.4669 2.4669 2.4669 2.4669 2.8147 2.8147 2.8147 2.8147 3.1025 3.1025 3.1025 3.1025 3.6774 3.6774 3.6774 3.6774 3.7031 3.7031 3.7031 3.7031 3.7206 3.7206 3.7206 3.7206 3.8260 3.8260 3.8260 3.8260 4.1647 4.1647 4.1647 4.1647 4.5747 4.5747 4.5748 4.5748 4.6146 4.6146 4.6146 4.6146 4.8428 4.8428 4.8429 4.8429 5.5823 5.5823 5.5823 5.5823 6.7490 6.7490 6.7490 6.7490 6.8254 6.8254 6.8254 6.8254 6.9283 6.9283 6.9283 6.9283 7.2522 7.2522 7.2522 7.2522 7.2941 7.2941 7.2941 7.2941 8.5058 8.5058 8.5058 8.5058 9.3581 9.3581 9.3581 9.3581 9.6224 9.6224 9.6224 9.6224 9.6893 9.6893 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 0.0022 0.0022 0.0022 0.0022 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 k = 0.2500-0.7217 0.1021 ( 12036 PWs) bands (ev): -42.4788 -42.4788 -42.4756 -42.4756 -42.4728 -42.4728 -42.4728 -42.4728 -21.4630 -21.4630 -21.4586 -21.4586 -21.4470 -21.4470 -21.4332 -21.4332 -20.9862 -20.9862 -20.9669 -20.9669 -20.9536 -20.9536 -20.9387 -20.9387 -20.9365 -20.9365 -20.9242 -20.9242 -20.9165 -20.9165 -20.9117 -20.9117 -5.8259 -5.8259 -5.5081 -5.5081 -5.3364 -5.3364 -5.2120 -5.2120 -5.1710 -5.1710 -5.0482 -5.0482 -5.0193 -5.0193 -5.0149 -5.0149 2.2146 2.2146 2.4858 2.4858 2.7214 2.7214 2.9058 2.9058 2.9627 2.9627 3.2419 3.2419 3.2924 3.2924 3.3138 3.3138 3.6353 3.6353 3.6882 3.6882 3.8376 3.8376 3.9849 3.9849 4.0369 4.0369 4.0442 4.0442 4.1526 4.1526 4.3309 4.3309 4.4551 4.4551 4.5365 4.5365 4.6144 4.6144 4.7525 4.7525 5.1023 5.1023 5.1937 5.1937 5.2303 5.2303 5.5226 5.5226 6.7183 6.7183 6.7833 6.7833 6.8245 6.8245 6.8752 6.8752 6.9329 6.9329 7.0344 7.0344 7.2356 7.2356 7.3143 7.3143 7.3197 7.3197 7.3720 7.3720 8.6002 8.6002 8.8891 8.8891 8.9283 8.9283 9.1811 9.1811 9.4142 9.4142 9.4499 9.4499 9.6617 9.6618 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 0.9999 0.9999 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 12020 PWs) bands (ev): -42.4794 -42.4794 -42.4750 -42.4750 -42.4728 -42.4728 -42.4728 -42.4728 -21.4641 -21.4641 -21.4583 -21.4583 -21.4499 -21.4499 -21.4303 -21.4303 -20.9883 -20.9883 -20.9665 -20.9665 -20.9570 -20.9570 -20.9422 -20.9422 -20.9327 -20.9327 -20.9203 -20.9203 -20.9151 -20.9151 -20.9110 -20.9110 -5.9251 -5.9251 -5.4133 -5.4133 -5.3423 -5.3423 -5.2003 -5.2003 -5.1539 -5.1539 -5.0330 -5.0330 -5.0267 -5.0267 -5.0178 -5.0178 2.0510 2.0510 2.4045 2.4045 2.6893 2.6893 2.8492 2.8492 2.8603 2.8603 3.1685 3.1685 3.1973 3.1973 3.3548 3.3548 3.7200 3.7200 3.7652 3.7652 3.8697 3.8697 4.0034 4.0034 4.0154 4.0154 4.0992 4.0992 4.2564 4.2564 4.4375 4.4375 4.5234 4.5234 4.5333 4.5333 4.7638 4.7638 4.7867 4.7867 5.0556 5.0556 5.2636 5.2636 5.3065 5.3065 5.4652 5.4652 6.7592 6.7592 6.7818 6.7818 6.8407 6.8407 6.8583 6.8583 6.9201 6.9201 7.0857 7.0857 7.1993 7.1993 7.2783 7.2783 7.3442 7.3442 7.5772 7.5772 8.6538 8.6538 8.7749 8.7749 8.8204 8.8204 9.1332 9.1332 9.2701 9.2701 9.4352 9.4352 9.5302 9.5302 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 0.9978 0.9978 0.0957 0.0957 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 12036 PWs) bands (ev): -42.4772 -42.4772 -42.4772 -42.4772 -42.4728 -42.4728 -42.4728 -42.4728 -21.4617 -21.4617 -21.4589 -21.4589 -21.4408 -21.4408 -21.4393 -21.4393 -20.9846 -20.9846 -20.9635 -20.9635 -20.9540 -20.9540 -20.9421 -20.9421 -20.9294 -20.9294 -20.9257 -20.9257 -20.9239 -20.9239 -20.9123 -20.9123 -5.6107 -5.6107 -5.6097 -5.6097 -5.3884 -5.3884 -5.3871 -5.3871 -5.0667 -5.0667 -5.0637 -5.0637 -5.0174 -5.0174 -5.0150 -5.0150 2.5718 2.5718 2.5719 2.5719 2.7015 2.7015 2.7087 2.7087 3.2792 3.2792 3.2803 3.2803 3.4339 3.4339 3.4413 3.4413 3.4611 3.4611 3.4742 3.4742 3.7900 3.7900 3.8089 3.8089 3.9445 3.9445 3.9700 3.9700 4.1753 4.1753 4.1814 4.1814 4.4870 4.4870 4.4880 4.4880 4.7595 4.7595 4.7694 4.7694 5.1551 5.1551 5.1681 5.1681 5.2052 5.2052 5.2197 5.2197 6.7371 6.7371 6.7930 6.7930 6.8420 6.8420 6.8941 6.8941 6.9282 6.9282 6.9553 6.9553 7.1451 7.1451 7.1733 7.1733 7.3197 7.3197 7.3572 7.3572 8.9624 8.9624 8.9672 8.9672 8.9738 8.9738 8.9794 8.9794 9.5263 9.5263 9.5331 9.5331 9.7096 9.7105 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 0.8503 0.8503 0.4167 0.4167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1687 ev ! total energy = -682.70324773 Ry Harris-Foulkes estimate = -682.70324774 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.74424803 Ry hartree contribution = 155.58242504 Ry xc contribution = -172.36718997 Ry ewald contribution = -450.17366268 Ry smearing contrib. (-TS) = -0.00057209 Ry convergence has been achieved in 20 iterations Writing output data file Sc2FeS4.save init_run : 3.87s CPU 4.14s WALL ( 1 calls) electrons : 197.68s CPU 203.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.36s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 166.42s CPU 167.96s WALL ( 21 calls) sum_band : 25.93s CPU 27.98s WALL ( 21 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 21 calls) v_h : 0.02s CPU 0.03s WALL ( 21 calls) v_xc : 0.28s CPU 0.27s WALL ( 21 calls) newd : 4.81s CPU 6.70s WALL ( 21 calls) mix_rho : 0.21s CPU 0.21s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 559 calls) cegterg : 158.64s CPU 160.12s WALL ( 273 calls) Called by sum_band: sum_band:bec : 4.56s CPU 4.56s WALL ( 273 calls) addusdens : 2.16s CPU 3.91s WALL ( 21 calls) Called by *egterg: h_psi : 96.24s CPU 97.66s WALL ( 1321 calls) s_psi : 11.08s CPU 11.06s WALL ( 1321 calls) g_psi : 0.13s CPU 0.12s WALL ( 1035 calls) cdiaghg : 38.40s CPU 38.47s WALL ( 1295 calls) cegterg:over : 6.25s CPU 6.28s WALL ( 1035 calls) cegterg:upda : 4.48s CPU 4.46s WALL ( 1035 calls) cegterg:last : 1.57s CPU 1.60s WALL ( 273 calls) cdiaghg:chol : 1.76s CPU 1.81s WALL ( 1295 calls) cdiaghg:inve : 1.45s CPU 1.35s WALL ( 1295 calls) cdiaghg:para : 2.79s CPU 2.81s WALL ( 2590 calls) Called by h_psi: h_psi:vloc : 73.96s CPU 75.28s WALL ( 1321 calls) h_psi:vnl : 22.03s CPU 22.15s WALL ( 1321 calls) add_vuspsi : 11.85s CPU 11.87s WALL ( 1321 calls) General routines calbec : 13.90s CPU 14.04s WALL ( 1594 calls) fft : 0.91s CPU 0.94s WALL ( 645 calls) ffts : 0.09s CPU 0.07s WALL ( 168 calls) fftw : 82.43s CPU 83.88s WALL ( 447896 calls) interpolate : 0.28s CPU 0.26s WALL ( 168 calls) Parallel routines fft_scatter : 50.62s CPU 51.81s WALL ( 448709 calls) PWSCF : 3m28.14s CPU 3m36.14s WALL This run was terminated on: 20:49: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=