Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 7:52 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 36 processors 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 16 5 1632 1090 167 Max 23 17 6 1646 1115 183 Sum 793 595 187 58877 39621 6287 bravais-lattice index = 14 lattice parameter (alat) = 6.9051 a.u. unit-cell volume = 940.7354 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 6.905059 celldm(2)= 1.000000 celldm(3)= 3.299398 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 3.299398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.303086 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1010285), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1010285), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1010285), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1010285), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1010285), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1010285), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1010285), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1010285), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1010285), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1010285), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1010285), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1010285), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1010285), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1010285), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1010285), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 58877 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 39621 G-vectors FFT dimensions: ( 30, 30, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 278, 70) NL pseudopotentials 0.50 Mb ( 139, 238) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1634) G-vector shells 0.01 Mb ( 789) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 278, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.51 Mb ( 238, 2, 70) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 57.99391, renormalised to 58.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.20E-04, avg # of iterations = 1.6 total cpu time spent up to now is 12.3 secs total energy = -486.94980473 Ry Harris-Foulkes estimate = -487.31877314 Ry estimated scf accuracy < 0.52544020 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 5.8 total cpu time spent up to now is 19.3 secs total energy = -484.57200274 Ry Harris-Foulkes estimate = -490.21208766 Ry estimated scf accuracy < 63.50115753 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 6.2 total cpu time spent up to now is 26.7 secs total energy = -487.18046327 Ry Harris-Foulkes estimate = -487.32801681 Ry estimated scf accuracy < 0.98755884 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -487.22733077 Ry Harris-Foulkes estimate = -487.25132276 Ry estimated scf accuracy < 0.17834755 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -487.22238704 Ry Harris-Foulkes estimate = -487.24296498 Ry estimated scf accuracy < 0.20756000 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.4 total cpu time spent up to now is 37.4 secs total energy = -487.22518268 Ry Harris-Foulkes estimate = -487.23143209 Ry estimated scf accuracy < 0.06547996 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -487.22262347 Ry Harris-Foulkes estimate = -487.22643082 Ry estimated scf accuracy < 0.02871721 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.5 total cpu time spent up to now is 44.6 secs total energy = -487.22313227 Ry Harris-Foulkes estimate = -487.22386658 Ry estimated scf accuracy < 0.00429383 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-06, avg # of iterations = 3.5 total cpu time spent up to now is 48.8 secs total energy = -487.22356535 Ry Harris-Foulkes estimate = -487.22358105 Ry estimated scf accuracy < 0.00003619 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 3.9 total cpu time spent up to now is 54.5 secs total energy = -487.22357253 Ry Harris-Foulkes estimate = -487.22361847 Ry estimated scf accuracy < 0.00027636 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 2.2 total cpu time spent up to now is 58.2 secs total energy = -487.22358979 Ry Harris-Foulkes estimate = -487.22359062 Ry estimated scf accuracy < 0.00000447 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 1.9 total cpu time spent up to now is 61.7 secs total energy = -487.22359019 Ry Harris-Foulkes estimate = -487.22359022 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.9 total cpu time spent up to now is 66.9 secs total energy = -487.22359026 Ry Harris-Foulkes estimate = -487.22359026 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 70.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5023 PWs) bands (ev): -9.0080 -9.0080 -8.9993 -8.9993 -8.9349 -8.9349 -8.9349 -8.9349 -8.5788 -8.5788 -8.5707 -8.5707 -8.4720 -8.4720 -8.4705 -8.4705 -8.4230 -8.4230 -8.4228 -8.4228 -8.0975 -8.0975 -7.8840 -7.8840 -6.3674 -6.3674 -5.4434 -5.4434 0.0387 0.0387 1.6030 1.6030 3.1156 3.1156 4.0820 4.0820 4.1448 4.1448 4.2459 4.2459 4.3189 4.3189 4.5183 4.5183 4.5444 4.5444 5.4239 5.4239 6.2686 6.2686 6.3401 6.3401 6.9450 6.9450 7.1116 7.1116 7.1174 7.1174 7.8851 7.8851 8.1265 8.1265 8.9548 8.9548 8.9586 8.9586 11.0918 11.0918 11.2493 11.2493 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 0.0003 0.0003 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 0.1010 ( 4963 PWs) bands (ev): -9.0062 -9.0062 -9.0011 -9.0011 -8.9347 -8.9347 -8.9347 -8.9347 -8.5775 -8.5775 -8.5723 -8.5723 -8.4717 -8.4717 -8.4706 -8.4706 -8.4228 -8.4228 -8.4226 -8.4226 -8.0680 -8.0680 -7.9214 -7.9214 -6.3353 -6.3353 -5.4734 -5.4734 0.2319 0.2319 1.1571 1.1571 3.7220 3.7220 4.1152 4.1152 4.1786 4.1786 4.1937 4.1937 4.2615 4.2615 4.5395 4.5395 4.5697 4.5697 4.8918 4.8918 6.2665 6.2665 6.3387 6.3387 7.0637 7.0637 7.1118 7.1118 7.1643 7.1643 7.9591 7.9591 8.1082 8.1082 8.9504 8.9504 8.9538 8.9538 11.1630 11.1630 11.2549 11.2549 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 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 0.1443-0.0000 ( 4987 PWs) bands (ev): -9.0477 -9.0477 -8.9835 -8.9835 -8.9387 -8.9387 -8.9335 -8.9335 -8.6516 -8.6516 -8.5355 -8.5355 -8.4883 -8.4883 -8.4602 -8.4602 -8.4358 -8.4358 -8.4310 -8.4310 -7.8823 -7.8823 -7.6850 -7.6850 -6.2553 -6.2553 -5.3938 -5.3938 0.1467 0.1467 1.4575 1.4575 3.0845 3.0845 3.3002 3.3002 3.4053 3.4053 3.9038 3.9038 4.0574 4.0574 4.3536 4.3536 4.5367 4.5367 5.3287 5.3287 5.4853 5.4853 5.9864 5.9864 7.0622 7.0622 7.3228 7.3228 7.3746 7.3746 8.4633 8.4633 8.7643 8.7643 8.8433 8.8433 8.8903 8.8903 10.7762 10.7762 11.0328 11.0328 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 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 0.1443 0.1010 ( 4976 PWs) bands (ev): -9.0477 -9.0477 -8.9837 -8.9837 -8.9384 -8.9384 -8.9336 -8.9336 -8.6519 -8.6519 -8.5352 -8.5352 -8.4884 -8.4884 -8.4602 -8.4602 -8.4354 -8.4354 -8.4311 -8.4311 -7.8573 -7.8573 -7.7188 -7.7188 -6.2243 -6.2243 -5.4217 -5.4217 0.3070 0.3070 1.1476 1.1476 3.1697 3.1697 3.2567 3.2567 3.7753 3.7753 3.9167 3.9167 4.0391 4.0391 4.2309 4.2309 4.5439 4.5439 5.0709 5.0709 5.5499 5.5499 5.9849 5.9849 7.0770 7.0770 7.3476 7.3476 7.4214 7.4214 8.3871 8.3871 8.8198 8.8198 8.8525 8.8525 8.8929 8.8929 10.8391 10.8391 11.0070 11.0070 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 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 0.2887-0.0000 ( 4973 PWs) bands (ev): -9.0858 -9.0858 -9.0167 -9.0167 -8.9420 -8.9420 -8.9313 -8.9313 -8.6664 -8.6664 -8.5606 -8.5606 -8.4832 -8.4832 -8.4618 -8.4618 -8.4412 -8.4412 -8.4312 -8.4312 -7.3660 -7.3660 -7.1905 -7.1905 -5.9631 -5.9631 -5.2892 -5.2892 0.2155 0.2155 0.6513 0.6513 1.9194 1.9194 2.4829 2.4829 3.1677 3.1677 3.4451 3.4451 3.5912 3.5912 4.0852 4.0852 4.4347 4.4347 4.5802 4.5802 4.8901 4.8901 5.5060 5.5060 6.9662 6.9662 7.5216 7.5216 7.5935 7.5935 8.2675 8.2675 8.8065 8.8065 8.8846 8.8846 9.0726 9.0726 10.6693 10.6693 10.9374 10.9374 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 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 0.1010 ( 4966 PWs) bands (ev): -9.0859 -9.0859 -9.0167 -9.0167 -8.9418 -8.9418 -8.9314 -8.9314 -8.6666 -8.6666 -8.5602 -8.5602 -8.4833 -8.4833 -8.4618 -8.4618 -8.4412 -8.4412 -8.4312 -8.4312 -7.3454 -7.3454 -7.2189 -7.2189 -5.9368 -5.9368 -5.3102 -5.3102 0.2096 0.2096 0.7013 0.7013 1.9257 1.9257 2.3320 2.3320 3.3559 3.3559 3.4450 3.4450 3.5915 3.5915 3.8437 3.8437 4.4972 4.4972 4.5797 4.5797 5.0327 5.0327 5.5082 5.5082 6.9539 6.9539 7.5264 7.5264 7.5958 7.5958 8.2211 8.2211 8.8022 8.8022 8.9286 8.9286 9.0504 9.0504 10.3598 10.3598 11.1805 11.1805 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 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 0.4330-0.0000 ( 4957 PWs) bands (ev): -9.1060 -9.1060 -9.0693 -9.0693 -8.9376 -8.9376 -8.9310 -8.9310 -8.6417 -8.6417 -8.5874 -8.5874 -8.4783 -8.4783 -8.4691 -8.4691 -8.4342 -8.4342 -8.4255 -8.4255 -6.7276 -6.7276 -6.5914 -6.5914 -5.6340 -5.6340 -5.2527 -5.2527 -0.5269 -0.5269 -0.5029 -0.5029 1.8287 1.8287 2.1061 2.1061 2.8415 2.8415 3.0544 3.0544 3.1999 3.1999 3.6928 3.6928 4.1168 4.1168 4.4720 4.4720 4.6471 4.6471 5.1390 5.1390 6.8150 6.8150 7.5176 7.5176 7.6031 7.6031 8.1559 8.1559 8.5735 8.5735 8.7227 8.7227 8.8361 8.8361 10.0119 10.0119 10.7003 10.7003 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 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 0.4330 0.1010 ( 4967 PWs) bands (ev): -9.1060 -9.1060 -9.0693 -9.0693 -8.9376 -8.9376 -8.9311 -8.9311 -8.6418 -8.6418 -8.5873 -8.5873 -8.4784 -8.4784 -8.4691 -8.4691 -8.4342 -8.4342 -8.4255 -8.4255 -6.7150 -6.7150 -6.6085 -6.6085 -5.6205 -5.6205 -5.2617 -5.2617 -0.6277 -0.6277 -0.3938 -0.3938 1.7189 1.7189 2.3192 2.3192 2.7709 2.7709 3.0510 3.0510 3.2033 3.2033 3.6037 3.6037 3.9818 3.9818 4.6378 4.6378 4.6747 4.6747 5.1478 5.1478 6.8214 6.8214 7.5048 7.5048 7.6000 7.6000 8.2780 8.2780 8.4681 8.4681 8.7647 8.7647 8.8270 8.8270 9.6809 9.6809 10.8766 10.8766 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 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 0.0000 ( 4940 PWs) bands (ev): -9.1034 -9.1034 -9.0997 -9.0997 -8.9338 -8.9338 -8.9327 -8.9327 -8.6141 -8.6141 -8.6116 -8.6116 -8.4753 -8.4753 -8.4743 -8.4743 -8.4259 -8.4259 -8.4258 -8.4258 -6.3643 -6.3643 -6.2758 -6.2758 -5.4692 -5.4692 -5.3282 -5.3282 -1.0398 -1.0398 -0.9982 -0.9982 1.7316 1.7316 2.2902 2.2902 2.7793 2.7793 2.9088 2.9088 3.0523 3.0523 3.3651 3.3651 3.8551 3.8551 4.5495 4.5495 4.6936 4.6936 4.9869 4.9869 6.7256 6.7256 7.5007 7.5007 7.5828 7.5828 8.0105 8.0105 8.5515 8.5515 8.6782 8.6782 8.8645 8.8645 9.5226 9.5226 10.5429 10.5429 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 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 0.1010 ( 4936 PWs) bands (ev): -9.1033 -9.1033 -9.0999 -9.0999 -8.9335 -8.9335 -8.9330 -8.9330 -8.6135 -8.6135 -8.6121 -8.6121 -8.4751 -8.4751 -8.4744 -8.4744 -8.4261 -8.4261 -8.4256 -8.4256 -6.3595 -6.3595 -6.2817 -6.2817 -5.4664 -5.4664 -5.3297 -5.3297 -1.0880 -1.0880 -0.9454 -0.9454 1.6465 1.6465 2.4026 2.4026 2.8347 2.8347 2.9063 2.9063 3.0549 3.0549 3.3330 3.3330 3.7494 3.7494 4.5952 4.5952 4.6843 4.6843 4.9976 4.9976 6.7511 6.7511 7.5044 7.5044 7.5839 7.5839 8.1185 8.1185 8.4002 8.4002 8.5795 8.5795 8.8523 8.8523 9.5103 9.5103 10.6688 10.6688 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 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 = 0.1250 0.2165-0.0000 ( 4979 PWs) bands (ev): -9.0785 -9.0785 -9.0011 -9.0011 -8.9463 -8.9463 -8.9257 -8.9257 -8.6768 -8.6768 -8.5443 -8.5443 -8.4887 -8.4887 -8.4593 -8.4593 -8.4393 -8.4393 -8.4354 -8.4354 -7.5242 -7.5242 -7.3421 -7.3421 -6.0525 -6.0525 -5.3157 -5.3157 0.2588 0.2588 0.9825 0.9825 2.2723 2.2723 2.7269 2.7269 3.1172 3.1172 3.4737 3.4737 3.5166 3.5166 4.2339 4.2339 4.4853 4.4853 4.7321 4.7321 5.0355 5.0355 5.5134 5.5134 7.1146 7.1146 7.4717 7.4717 7.5531 7.5531 8.4777 8.4777 8.5727 8.5727 9.3430 9.3430 9.5277 9.5277 10.5895 10.5895 10.8873 10.8873 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 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 = 0.1250 0.2165 0.1010 ( 4974 PWs) bands (ev): -9.0785 -9.0785 -9.0011 -9.0011 -8.9461 -8.9461 -8.9257 -8.9257 -8.6769 -8.6769 -8.5441 -8.5441 -8.4888 -8.4888 -8.4592 -8.4592 -8.4393 -8.4393 -8.4355 -8.4355 -7.5024 -7.5024 -7.3722 -7.3722 -6.0241 -6.0241 -5.3394 -5.3394 0.3169 0.3169 0.9505 0.9505 2.2806 2.2806 2.4747 2.4747 3.3593 3.3593 3.4261 3.4261 3.6740 3.6740 4.0340 4.0340 4.5132 4.5132 4.8366 4.8366 5.0064 5.0064 5.4922 5.4922 7.1196 7.1196 7.4553 7.4553 7.5660 7.5660 8.4276 8.4276 8.6350 8.6350 9.3331 9.3331 9.5426 9.5426 10.5477 10.5477 10.8934 10.8934 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 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 = 0.1250 0.3608-0.0000 ( 4970 PWs) bands (ev): -9.1072 -9.1072 -9.0437 -9.0437 -8.9450 -8.9450 -8.9185 -8.9185 -8.6776 -8.6776 -8.5574 -8.5574 -8.4885 -8.4885 -8.4604 -8.4604 -8.4392 -8.4392 -8.4292 -8.4292 -6.9445 -6.9445 -6.7897 -6.7897 -5.7381 -5.7381 -5.2405 -5.2405 -0.1091 -0.1091 -0.0227 -0.0227 1.8279 1.8279 2.3001 2.3001 2.6451 2.6451 2.8653 2.8653 3.0889 3.0889 3.9671 3.9671 4.2604 4.2604 4.4533 4.4533 4.5113 4.5113 5.0508 5.0508 7.0574 7.0574 7.5275 7.5275 7.6036 7.6036 8.3247 8.3247 8.5529 8.5529 9.3207 9.3207 9.5875 9.5875 10.5362 10.5362 10.8070 10.8070 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 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 = 0.1250 0.3608 0.1010 ( 4958 PWs) bands (ev): -9.1072 -9.1072 -9.0436 -9.0436 -8.9449 -8.9449 -8.9185 -8.9185 -8.6776 -8.6776 -8.5572 -8.5572 -8.4885 -8.4885 -8.4603 -8.4603 -8.4392 -8.4392 -8.4292 -8.4292 -6.9281 -6.9281 -6.8124 -6.8124 -5.7184 -5.7184 -5.2547 -5.2547 -0.2124 -0.2124 0.0985 0.0985 1.8377 1.8377 2.3105 2.3105 2.6169 2.6169 2.8019 2.8019 3.1914 3.1914 3.7826 3.7826 4.1743 4.1743 4.5314 4.5314 4.6805 4.6805 5.0513 5.0513 7.0496 7.0496 7.5167 7.5167 7.6001 7.6001 8.3788 8.3788 8.5486 8.5486 9.3399 9.3399 9.5635 9.5635 10.2345 10.2345 11.0319 11.0319 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 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 = 0.1250 0.5052-0.0000 ( 4931 PWs) bands (ev): -9.1221 -9.1221 -9.0748 -9.0748 -8.9422 -8.9422 -8.9158 -8.9158 -8.6677 -8.6677 -8.5664 -8.5664 -8.4894 -8.4894 -8.4618 -8.4618 -8.4357 -8.4357 -8.4218 -8.4218 -6.3907 -6.3907 -6.2924 -6.2924 -5.4901 -5.4901 -5.2831 -5.2831 -0.8523 -0.8523 -0.8181 -0.8181 1.7857 1.7857 2.1833 2.1833 2.4820 2.4820 2.5687 2.5687 2.8516 2.8516 3.4951 3.4951 3.9055 3.9055 4.4715 4.4715 4.5342 4.5342 4.7115 4.7115 6.9713 6.9713 7.4963 7.4963 7.5808 7.5808 8.2816 8.2816 8.5974 8.5974 9.1783 9.1783 9.4133 9.4133 9.8869 9.8869 10.3756 10.3756 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 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 = 0.1250 0.5052 0.1010 ( 4941 PWs) bands (ev): -9.1222 -9.1222 -9.0748 -9.0748 -8.9422 -8.9422 -8.9158 -8.9158 -8.6677 -8.6677 -8.5664 -8.5664 -8.4894 -8.4894 -8.4618 -8.4618 -8.4357 -8.4357 -8.4218 -8.4218 -6.3843 -6.3843 -6.3005 -6.3005 -5.4856 -5.4856 -5.2856 -5.2856 -0.9098 -0.9098 -0.7559 -0.7559 1.7323 1.7323 2.1799 2.1799 2.4908 2.4908 2.6184 2.6184 2.8864 2.8864 3.5504 3.5504 3.8222 3.8222 4.4168 4.4168 4.5478 4.5478 4.7206 4.7206 6.9940 6.9940 7.4956 7.4956 7.5782 7.5782 8.3468 8.3468 8.5192 8.5192 9.1679 9.1679 9.3300 9.3300 9.8494 9.8494 10.6075 10.6075 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 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 0.4330-0.0000 ( 4943 PWs) bands (ev): -9.1289 -9.1289 -9.0622 -9.0622 -8.9448 -8.9448 -8.9022 -8.9022 -8.6979 -8.6979 -8.5434 -8.5434 -8.5010 -8.5010 -8.4562 -8.4562 -8.4385 -8.4385 -8.4240 -8.4240 -6.4158 -6.4158 -6.3087 -6.3087 -5.5038 -5.5038 -5.2467 -5.2467 -0.6153 -0.6153 -0.5978 -0.5978 1.6036 1.6036 1.8816 1.8816 2.3260 2.3260 2.4858 2.4858 2.7703 2.7703 3.6147 3.6147 3.8623 3.8623 4.2598 4.2598 4.4109 4.4109 4.6234 4.6234 7.1428 7.1428 7.4938 7.4938 7.5839 7.5839 8.3729 8.3729 8.4180 8.4180 9.7854 9.7854 10.1818 10.1818 10.1975 10.1975 10.9298 10.9298 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 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 0.4330 0.1010 ( 4943 PWs) bands (ev): -9.1290 -9.1290 -9.0621 -9.0621 -8.9447 -8.9447 -8.9022 -8.9022 -8.6979 -8.6979 -8.5434 -8.5434 -8.5010 -8.5010 -8.4562 -8.4562 -8.4385 -8.4385 -8.4241 -8.4241 -6.4073 -6.4073 -6.3198 -6.3198 -5.4969 -5.4969 -5.2508 -5.2508 -0.6909 -0.6909 -0.5179 -0.5179 1.6598 1.6598 1.8006 1.8006 2.2319 2.2319 2.4905 2.4905 2.9637 2.9637 3.6288 3.6288 3.8781 3.8781 4.0441 4.0441 4.5128 4.5128 4.6049 4.6049 7.1374 7.1374 7.5055 7.5055 7.5931 7.5931 8.3396 8.3396 8.4242 8.4242 9.7611 9.7611 10.3216 10.3216 10.4060 10.4060 10.7994 10.7994 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 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 0.5774-0.0000 ( 4928 PWs) bands (ev): -9.1373 -9.1373 -9.0687 -9.0687 -8.9439 -8.9439 -8.8954 -8.8954 -8.7052 -8.7052 -8.5378 -8.5378 -8.5072 -8.5072 -8.4554 -8.4554 -8.4378 -8.4378 -8.4209 -8.4209 -6.1192 -6.1192 -6.0728 -6.0728 -5.3908 -5.3908 -5.3188 -5.3188 -0.8588 -0.8588 -0.8349 -0.8349 1.2602 1.2602 1.5051 1.5051 2.4389 2.4389 2.6376 2.6376 3.0285 3.0285 3.1091 3.1091 3.4737 3.4737 4.3197 4.3197 4.3958 4.3958 4.4366 4.4366 7.1545 7.1545 7.4808 7.4808 7.5746 7.5746 8.4028 8.4028 8.4351 8.4351 9.8361 9.8361 9.9172 9.9172 10.0391 10.0391 10.9152 10.9152 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 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 0.5774 0.1010 ( 4923 PWs) bands (ev): -9.1373 -9.1373 -9.0687 -9.0687 -8.9439 -8.9439 -8.8954 -8.8954 -8.7052 -8.7052 -8.5378 -8.5378 -8.5072 -8.5072 -8.4554 -8.4554 -8.4378 -8.4378 -8.4209 -8.4209 -6.1177 -6.1177 -6.0744 -6.0744 -5.3916 -5.3916 -5.3178 -5.3178 -0.8806 -0.8806 -0.8094 -0.8094 1.2976 1.2976 1.4502 1.4502 2.3531 2.3531 2.5893 2.5893 3.0657 3.0657 3.2901 3.2901 3.6286 3.6286 4.1419 4.1419 4.3470 4.3470 4.4044 4.4044 7.1611 7.1611 7.4878 7.4878 7.5840 7.5840 8.3371 8.3371 8.3930 8.3930 9.8568 9.8568 10.1545 10.1545 10.2899 10.2899 10.6786 10.6786 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 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 0.1443-0.1010 ( 4976 PWs) bands (ev): -9.0476 -9.0476 -8.9837 -8.9837 -8.9383 -8.9383 -8.9336 -8.9336 -8.6518 -8.6518 -8.5353 -8.5353 -8.4883 -8.4883 -8.4602 -8.4602 -8.4355 -8.4355 -8.4311 -8.4311 -7.8574 -7.8574 -7.7187 -7.7187 -6.2242 -6.2242 -5.4218 -5.4218 0.3064 0.3064 1.1518 1.1518 3.1452 3.1452 3.2341 3.2341 3.7960 3.7960 3.9408 3.9408 4.0081 4.0081 4.3184 4.3184 4.5540 4.5540 5.0125 5.0125 5.5246 5.5246 5.9819 5.9819 7.0886 7.0886 7.3434 7.3434 7.4020 7.4020 8.5373 8.5373 8.7114 8.7114 8.8534 8.8534 8.8925 8.8925 10.7436 10.7436 11.0622 11.0622 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 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 0.2887-0.1010 ( 4966 PWs) bands (ev): -9.0858 -9.0858 -9.0168 -9.0168 -8.9416 -8.9416 -8.9315 -8.9315 -8.6665 -8.6665 -8.5604 -8.5604 -8.4832 -8.4832 -8.4618 -8.4618 -8.4412 -8.4412 -8.4312 -8.4312 -7.3454 -7.3454 -7.2191 -7.2191 -5.9361 -5.9361 -5.3109 -5.3109 0.1965 0.1965 0.7318 0.7318 2.0061 2.0061 2.1545 2.1545 3.4484 3.4484 3.4894 3.4894 3.5725 3.5725 3.8321 3.8321 4.5878 4.5878 4.6547 4.6547 4.8181 4.8181 5.4999 5.4999 6.9612 6.9612 7.5128 7.5128 7.5916 7.5916 8.3257 8.3257 8.8020 8.8020 8.8338 8.8338 9.0992 9.0992 10.4263 10.4263 11.0977 11.0977 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 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 0.4330-0.1010 ( 4967 PWs) bands (ev): -9.1060 -9.1060 -9.0693 -9.0693 -8.9374 -8.9374 -8.9311 -8.9311 -8.6417 -8.6417 -8.5874 -8.5874 -8.4783 -8.4783 -8.4692 -8.4692 -8.4342 -8.4342 -8.4255 -8.4255 -6.7141 -6.7141 -6.6097 -6.6097 -5.6189 -5.6189 -5.2630 -5.2630 -0.6383 -0.6383 -0.3829 -0.3829 1.8247 1.8247 2.0939 2.0939 2.9919 2.9919 3.0603 3.0603 3.1953 3.1953 3.4270 3.4270 4.0136 4.0136 4.6489 4.6489 4.7397 4.7397 5.1378 5.1378 6.7992 6.7992 7.5147 7.5147 7.6019 7.6019 8.2087 8.2087 8.4649 8.4649 8.7268 8.7268 8.8296 8.8296 9.9038 9.9038 10.8211 10.8211 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 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 =-0.1250 0.3608-0.1010 ( 4958 PWs) bands (ev): -9.1072 -9.1072 -9.0437 -9.0437 -8.9449 -8.9449 -8.9185 -8.9185 -8.6776 -8.6776 -8.5573 -8.5573 -8.4885 -8.4885 -8.4604 -8.4604 -8.4392 -8.4392 -8.4292 -8.4292 -6.9278 -6.9278 -6.8129 -6.8129 -5.7176 -5.7176 -5.2553 -5.2553 -0.2207 -0.2207 0.1094 0.1094 1.9724 1.9724 2.0562 2.0562 2.7464 2.7464 2.7863 2.7863 3.2626 3.2626 3.6542 3.6542 4.2491 4.2491 4.5424 4.5424 4.6786 4.6786 5.0296 5.0296 7.0402 7.0402 7.5234 7.5234 7.6002 7.6002 8.3674 8.3674 8.5778 8.5778 9.1920 9.1920 9.6610 9.6610 10.4082 10.4082 11.0026 11.0026 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 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 =-0.1250 0.5052-0.1010 ( 4941 PWs) bands (ev): -9.1222 -9.1222 -9.0748 -9.0748 -8.9422 -8.9422 -8.9158 -8.9158 -8.6677 -8.6677 -8.5665 -8.5665 -8.4894 -8.4894 -8.4618 -8.4618 -8.4357 -8.4357 -8.4218 -8.4218 -6.3837 -6.3837 -6.3013 -6.3013 -5.4849 -5.4849 -5.2861 -5.2861 -0.9157 -0.9157 -0.7503 -0.7503 1.7471 1.7471 2.1717 2.1717 2.4637 2.4637 2.5810 2.5810 3.0650 3.0650 3.3588 3.3588 3.8194 3.8194 4.5046 4.5046 4.5741 4.5741 4.6986 4.6986 6.9724 6.9724 7.5048 7.5048 7.5856 7.5856 8.3038 8.3038 8.5523 8.5523 9.0121 9.0121 9.3921 9.3921 10.0056 10.0056 10.6403 10.6403 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 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 7.7737 ev ! total energy = -487.22359026 Ry Harris-Foulkes estimate = -487.22359026 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.43425780 Ry hartree contribution = 179.99894517 Ry xc contribution = -138.24803784 Ry ewald contribution = -263.54023972 Ry smearing contrib. (-TS) = -0.00000007 Ry convergence has been achieved in 14 iterations Writing output data file Ga2FeS4.save init_run : 1.61s CPU 1.81s WALL ( 1 calls) electrons : 64.58s CPU 65.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.34s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 53.02s CPU 53.99s WALL ( 15 calls) sum_band : 9.87s CPU 9.97s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 1.66s CPU 1.70s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 775 calls) cegterg : 49.42s CPU 50.10s WALL ( 375 calls) Called by sum_band: sum_band:bec : 2.93s CPU 2.93s WALL ( 375 calls) addusdens : 0.96s CPU 0.96s WALL ( 15 calls) Called by *egterg: h_psi : 29.50s CPU 29.92s WALL ( 1500 calls) s_psi : 3.36s CPU 3.37s WALL ( 1500 calls) g_psi : 0.06s CPU 0.07s WALL ( 1100 calls) cdiaghg : 12.58s CPU 12.75s WALL ( 1450 calls) cegterg:over : 1.84s CPU 1.83s WALL ( 1100 calls) cegterg:upda : 1.40s CPU 1.41s WALL ( 1100 calls) cegterg:last : 0.48s CPU 0.52s WALL ( 375 calls) cdiaghg:chol : 0.75s CPU 0.75s WALL ( 1450 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 1450 calls) cdiaghg:para : 0.85s CPU 0.87s WALL ( 2900 calls) Called by h_psi: h_psi:vloc : 22.56s CPU 22.97s WALL ( 1500 calls) h_psi:vnl : 6.85s CPU 6.86s WALL ( 1500 calls) add_vuspsi : 3.81s CPU 3.85s WALL ( 1500 calls) General routines calbec : 4.14s CPU 4.15s WALL ( 1875 calls) fft : 0.12s CPU 0.11s WALL ( 459 calls) ffts : 0.01s CPU 0.02s WALL ( 120 calls) fftw : 25.28s CPU 25.77s WALL ( 320952 calls) interpolate : 0.05s CPU 0.05s WALL ( 120 calls) Parallel routines fft_scatter : 9.84s CPU 10.03s WALL ( 321531 calls) PWSCF : 1m10.42s CPU 1m12.96s WALL This run was terminated on: 18: 9: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=