Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:13:50 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 31 9 1667 989 149 Max 45 32 10 1673 1009 153 Sum 3217 2275 649 120261 72017 10849 bravais-lattice index = 14 lattice parameter (alat) = 14.0572 a.u. unit-cell volume = 1964.1911 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 14.057224 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 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 =( 1.0000000 ) ( -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 =( 0.7500000 ) ( 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 =( 0.7500000 ) ( 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: 120261 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 72017 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 256, 144) NL pseudopotentials 0.93 Mb ( 128, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1669) G-vector shells 0.00 Mb ( 630) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 256, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.09 Mb ( 476, 2, 144) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 119.98752, renormalised to 120.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 19.0 secs total energy = -927.38452911 Ry Harris-Foulkes estimate = -929.72544201 Ry estimated scf accuracy < 2.75627216 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 7.0 total cpu time spent up to now is 35.6 secs total energy = -922.80771349 Ry Harris-Foulkes estimate = -943.98836899 Ry estimated scf accuracy < 137.21195002 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-03, avg # of iterations = 5.0 total cpu time spent up to now is 50.3 secs total energy = -929.48980256 Ry Harris-Foulkes estimate = -929.54775239 Ry estimated scf accuracy < 0.13254231 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.3 secs total energy = -929.51087542 Ry Harris-Foulkes estimate = -929.51305240 Ry estimated scf accuracy < 0.01106942 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 3.4 total cpu time spent up to now is 69.4 secs total energy = -929.51149648 Ry Harris-Foulkes estimate = -929.51319936 Ry estimated scf accuracy < 0.00315423 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.0 total cpu time spent up to now is 80.0 secs total energy = -929.51217081 Ry Harris-Foulkes estimate = -929.51267035 Ry estimated scf accuracy < 0.00193352 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -929.51241692 Ry Harris-Foulkes estimate = -929.51243245 Ry estimated scf accuracy < 0.00010661 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-08, avg # of iterations = 2.2 total cpu time spent up to now is 96.1 secs total energy = -929.51242615 Ry Harris-Foulkes estimate = -929.51242748 Ry estimated scf accuracy < 0.00000629 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 105.7 secs total energy = -929.51242738 Ry Harris-Foulkes estimate = -929.51242790 Ry estimated scf accuracy < 0.00000160 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -929.51242765 Ry Harris-Foulkes estimate = -929.51242772 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -7.7024 -7.7024 -7.7024 -7.7024 -7.6915 -7.6915 -7.3858 -7.3858 -7.3362 -7.3362 -7.3362 -7.3362 -7.2705 -7.2705 -7.2705 -7.2705 -6.8078 -6.8078 -6.7191 -6.7191 -6.6857 -6.6857 -6.6857 -6.6857 -6.5222 -6.5222 -6.5222 -6.5222 -6.4332 -6.4332 -6.4332 -6.4332 -6.4145 -6.4145 -6.4052 -6.4052 -6.3364 -6.3364 -6.3364 -6.3364 -6.2849 -6.2849 -5.3835 -5.3835 -5.0547 -5.0547 -5.0547 -5.0547 -5.0529 -5.0529 -3.7904 -3.7904 -3.7776 -3.7776 -3.7776 -3.7776 0.9964 0.9964 0.9964 0.9964 1.0038 1.0038 1.3515 1.3515 1.8709 1.8709 2.3596 2.3596 2.3596 2.3596 4.0839 4.0839 4.0839 4.0839 4.1602 4.1602 4.7203 4.7203 4.8204 4.8204 4.8204 4.8204 5.1837 5.1837 5.1837 5.1837 5.2224 5.2224 5.4538 5.4538 5.5015 5.5015 5.5015 5.5015 5.8355 5.8355 5.8355 5.8355 6.4819 6.4819 6.4819 6.4819 6.6475 6.6475 6.6827 6.6827 6.6827 6.6827 7.0685 7.0685 7.0685 7.0685 7.2951 7.2951 7.2951 7.2951 7.3292 7.3292 7.4896 7.4896 7.4896 7.4896 7.5124 7.5124 9.1314 9.1314 9.3262 9.3262 9.3298 9.3298 9.3298 9.3298 10.3217 10.3217 11.1623 11.1623 11.2513 11.2513 11.3649 11.3649 11.3649 11.3649 12.9624 12.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8632 0.8632 0.8632 0.8632 0.3392 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9048 PWs) bands (ev): -7.6957 -7.6957 -7.6517 -7.6517 -7.6419 -7.6419 -7.3914 -7.3914 -7.3505 -7.3505 -7.3502 -7.3502 -7.3010 -7.3010 -7.2703 -7.2703 -6.7706 -6.7706 -6.7095 -6.7095 -6.6905 -6.6905 -6.6829 -6.6829 -6.5767 -6.5767 -6.5365 -6.5365 -6.4808 -6.4808 -6.4478 -6.4478 -6.4100 -6.4100 -6.3918 -6.3918 -6.3495 -6.3495 -6.3472 -6.3472 -6.2595 -6.2595 -5.5387 -5.5387 -5.1386 -5.1386 -4.8439 -4.8439 -4.8427 -4.8427 -3.9629 -3.9629 -3.9569 -3.9569 -3.7637 -3.7637 1.0974 1.0974 1.1004 1.1004 1.2838 1.2838 1.6349 1.6349 2.0994 2.0994 2.6201 2.6201 2.6218 2.6218 3.7799 3.7799 4.0392 4.0392 4.1031 4.1031 4.5137 4.5137 4.5876 4.5876 4.6857 4.6857 4.8832 4.8832 5.1145 5.1145 5.1329 5.1329 5.2377 5.2377 5.4074 5.4074 5.4306 5.4306 5.7151 5.7151 5.7164 5.7164 6.2476 6.2476 6.2778 6.2778 6.4943 6.4943 6.6238 6.6238 6.6414 6.6414 6.8353 6.8353 6.9004 6.9004 6.9014 6.9014 7.0383 7.0383 7.3444 7.3444 7.3635 7.3635 7.5013 7.5013 7.5263 7.5263 9.7117 9.7117 9.7499 9.7499 9.7535 9.7535 10.0658 10.0658 10.9147 10.9147 11.2533 11.2533 11.8759 11.8759 12.0062 12.0062 12.0424 12.0424 12.8718 12.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1436 0.1436 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8970 PWs) bands (ev): -7.6929 -7.6929 -7.5710 -7.5710 -7.5418 -7.5418 -7.4678 -7.4678 -7.4119 -7.4119 -7.3466 -7.3466 -7.3164 -7.3164 -7.2700 -7.2700 -6.7627 -6.7627 -6.6948 -6.6948 -6.6581 -6.6581 -6.6542 -6.6542 -6.6418 -6.6418 -6.5984 -6.5984 -6.4939 -6.4939 -6.4548 -6.4548 -6.3966 -6.3966 -6.3844 -6.3844 -6.3611 -6.3611 -6.3522 -6.3522 -6.1548 -6.1548 -5.8217 -5.8217 -5.1630 -5.1630 -4.4617 -4.4617 -4.4610 -4.4610 -4.3186 -4.3186 -4.3167 -4.3167 -3.7585 -3.7585 1.2156 1.2156 1.2164 1.2164 1.5208 1.5208 2.0460 2.0460 2.8586 2.8586 2.9092 2.9092 2.9176 2.9176 2.9781 2.9781 3.9562 3.9562 4.0065 4.0065 4.0783 4.0783 4.3462 4.3462 4.4162 4.4162 4.9871 4.9871 5.0429 5.0429 5.0634 5.0634 5.0662 5.0662 5.1029 5.1029 5.1097 5.1097 5.6131 5.6131 5.6243 5.6243 6.1993 6.1993 6.2519 6.2519 6.3024 6.3024 6.5665 6.5665 6.6135 6.6135 6.6512 6.6512 6.7031 6.7031 6.7307 6.7307 6.7786 6.7786 7.3456 7.3456 7.3642 7.3642 7.5087 7.5087 7.5415 7.5415 10.2962 10.2962 10.3078 10.3078 10.3848 10.3848 10.4998 10.4998 11.0231 11.0231 11.3056 11.3056 12.0445 12.0445 12.0484 12.0484 12.7563 12.7563 13.3049 13.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1330 0.1330 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9048 PWs) bands (ev): -7.6957 -7.6957 -7.6517 -7.6517 -7.6419 -7.6419 -7.3914 -7.3914 -7.3505 -7.3505 -7.3502 -7.3502 -7.3010 -7.3010 -7.2703 -7.2703 -6.7706 -6.7706 -6.7095 -6.7095 -6.6905 -6.6905 -6.6829 -6.6829 -6.5767 -6.5767 -6.5365 -6.5365 -6.4808 -6.4808 -6.4478 -6.4478 -6.4100 -6.4100 -6.3918 -6.3918 -6.3495 -6.3495 -6.3472 -6.3472 -6.2595 -6.2595 -5.5387 -5.5387 -5.1385 -5.1385 -4.8439 -4.8439 -4.8427 -4.8427 -3.9629 -3.9629 -3.9569 -3.9569 -3.7637 -3.7637 1.0974 1.0974 1.1004 1.1004 1.2838 1.2838 1.6349 1.6349 2.0994 2.0994 2.6201 2.6201 2.6218 2.6218 3.7799 3.7799 4.0392 4.0392 4.1031 4.1031 4.5137 4.5137 4.5876 4.5876 4.6857 4.6857 4.8832 4.8832 5.1145 5.1145 5.1329 5.1329 5.2377 5.2377 5.4074 5.4074 5.4306 5.4306 5.7151 5.7151 5.7164 5.7164 6.2476 6.2476 6.2778 6.2778 6.4943 6.4943 6.6238 6.6238 6.6414 6.6414 6.8353 6.8353 6.9004 6.9004 6.9014 6.9014 7.0383 7.0383 7.3444 7.3444 7.3635 7.3635 7.5013 7.5013 7.5263 7.5263 9.7117 9.7117 9.7499 9.7499 9.7535 9.7535 10.0658 10.0658 10.9147 10.9147 11.2533 11.2533 11.8759 11.8759 12.0062 12.0062 12.0424 12.0424 12.8718 12.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1436 0.1436 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9069 PWs) bands (ev): -7.6543 -7.6543 -7.6515 -7.6515 -7.6473 -7.6473 -7.3911 -7.3911 -7.3694 -7.3694 -7.3489 -7.3489 -7.2906 -7.2906 -7.2875 -7.2875 -6.7537 -6.7537 -6.7171 -6.7171 -6.6898 -6.6898 -6.6878 -6.6878 -6.5721 -6.5721 -6.5545 -6.5545 -6.4794 -6.4794 -6.4742 -6.4742 -6.4071 -6.4071 -6.3909 -6.3909 -6.3536 -6.3536 -6.3511 -6.3511 -6.2429 -6.2429 -5.5455 -5.5455 -4.9568 -4.9568 -4.9554 -4.9554 -4.8986 -4.8986 -4.0692 -4.0692 -3.8377 -3.8377 -3.8309 -3.8309 1.1829 1.1829 1.1872 1.1872 1.3543 1.3543 1.6467 1.6467 2.1585 2.1585 2.6286 2.6286 2.8639 2.8639 3.7051 3.7051 4.0319 4.0319 4.0645 4.0645 4.2887 4.2887 4.7185 4.7185 4.7902 4.7902 4.7943 4.7943 4.8946 4.8946 5.0597 5.0597 5.0661 5.0661 5.4472 5.4472 5.4987 5.4987 5.5366 5.5366 5.8501 5.8501 6.1213 6.1213 6.1456 6.1456 6.2002 6.2002 6.4424 6.4424 6.6349 6.6349 6.8632 6.8632 6.9114 6.9114 7.0550 7.0550 7.1629 7.1629 7.2709 7.2709 7.2770 7.2770 7.4071 7.4071 7.4151 7.4151 9.7530 9.7530 10.0241 10.0241 10.0296 10.0296 10.3451 10.3451 11.2716 11.2716 11.5956 11.5956 11.9536 11.9536 12.0532 12.0532 12.2491 12.2491 12.8217 12.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9738 0.9738 0.9597 0.9597 0.0017 0.0017 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9023 PWs) bands (ev): -7.6488 -7.6488 -7.5740 -7.5740 -7.5505 -7.5505 -7.4627 -7.4627 -7.4174 -7.4174 -7.3561 -7.3561 -7.3189 -7.3189 -7.2800 -7.2800 -6.7551 -6.7551 -6.6970 -6.6970 -6.6795 -6.6795 -6.6664 -6.6664 -6.6324 -6.6324 -6.5806 -6.5806 -6.5137 -6.5137 -6.4806 -6.4806 -6.3990 -6.3990 -6.3785 -6.3785 -6.3663 -6.3663 -6.3574 -6.3574 -6.1110 -6.1110 -5.7796 -5.7796 -5.1170 -5.1170 -4.7250 -4.7250 -4.5440 -4.5440 -4.2859 -4.2859 -4.0399 -4.0399 -3.8602 -3.8602 1.2430 1.2430 1.2986 1.2986 1.7497 1.7497 2.0539 2.0539 2.6468 2.6468 3.0301 3.0301 3.1735 3.1735 3.3716 3.3716 3.6586 3.6586 3.8398 3.8398 4.0967 4.0967 4.1217 4.1217 4.4076 4.4076 4.7995 4.7995 4.8362 4.8362 4.9630 4.9630 5.0659 5.0659 5.2021 5.2021 5.3446 5.3446 5.6183 5.6183 5.7090 5.7090 5.8488 5.8488 6.0150 6.0150 6.1177 6.1177 6.4278 6.4278 6.5278 6.5278 6.7172 6.7172 6.8084 6.8084 6.8607 6.8607 6.9311 6.9311 7.1751 7.1751 7.2593 7.2593 7.3005 7.3005 7.4972 7.4972 10.4064 10.4064 10.5924 10.5924 10.5960 10.5960 10.8554 10.8554 11.7181 11.7181 11.9373 11.9373 12.4284 12.4284 12.8167 12.8167 12.8389 12.8389 13.1035 13.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.8084 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9008 PWs) bands (ev): -7.6635 -7.6635 -7.6164 -7.6164 -7.5566 -7.5566 -7.4465 -7.4465 -7.3928 -7.3928 -7.3388 -7.3388 -7.3279 -7.3279 -7.2752 -7.2752 -6.7604 -6.7604 -6.6971 -6.6971 -6.6797 -6.6797 -6.6669 -6.6669 -6.6299 -6.6299 -6.5597 -6.5597 -6.5108 -6.5108 -6.4719 -6.4719 -6.4043 -6.4043 -6.3785 -6.3785 -6.3623 -6.3623 -6.3554 -6.3554 -6.1748 -6.1748 -5.6914 -5.6914 -5.1810 -5.1810 -4.7749 -4.7749 -4.4542 -4.4542 -4.3246 -4.3246 -3.9489 -3.9489 -3.8791 -3.8791 1.1956 1.1956 1.1986 1.1986 1.6809 1.6809 1.9405 1.9405 2.4529 2.4529 2.9665 2.9665 2.9997 2.9997 3.4322 3.4322 3.7448 3.7448 4.0522 4.0522 4.1292 4.1292 4.2423 4.2423 4.4100 4.4100 4.8332 4.8332 4.9078 4.9078 5.0967 5.0967 5.1115 5.1115 5.2049 5.2049 5.5246 5.5246 5.6571 5.6571 5.6786 5.6786 5.8113 5.8113 6.1393 6.1393 6.3296 6.3296 6.5123 6.5123 6.5977 6.5977 6.6582 6.6582 6.7008 6.7008 6.8781 6.8781 7.0235 7.0235 7.1228 7.1228 7.2246 7.2246 7.3362 7.3362 7.5806 7.5806 10.1770 10.1770 10.2992 10.2992 10.4347 10.4347 10.7469 10.7469 11.5581 11.5581 11.6489 11.6489 12.2538 12.2538 12.5774 12.5774 12.8752 12.8753 12.9508 12.9508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.2340 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8970 PWs) bands (ev): -7.6929 -7.6929 -7.5710 -7.5710 -7.5418 -7.5418 -7.4678 -7.4678 -7.4119 -7.4119 -7.3466 -7.3466 -7.3164 -7.3164 -7.2700 -7.2700 -6.7627 -6.7627 -6.6948 -6.6948 -6.6581 -6.6581 -6.6542 -6.6542 -6.6418 -6.6418 -6.5984 -6.5984 -6.4939 -6.4939 -6.4548 -6.4548 -6.3966 -6.3966 -6.3844 -6.3844 -6.3611 -6.3611 -6.3522 -6.3522 -6.1548 -6.1548 -5.8217 -5.8217 -5.1630 -5.1630 -4.4617 -4.4617 -4.4610 -4.4610 -4.3186 -4.3186 -4.3167 -4.3167 -3.7585 -3.7585 1.2156 1.2156 1.2165 1.2165 1.5208 1.5208 2.0460 2.0460 2.8586 2.8586 2.9092 2.9092 2.9176 2.9176 2.9781 2.9781 3.9562 3.9562 4.0065 4.0065 4.0783 4.0783 4.3462 4.3462 4.4161 4.4161 4.9871 4.9871 5.0429 5.0429 5.0634 5.0634 5.0662 5.0662 5.1029 5.1029 5.1097 5.1097 5.6131 5.6131 5.6243 5.6243 6.1993 6.1993 6.2519 6.2519 6.3024 6.3024 6.5665 6.5665 6.6135 6.6135 6.6512 6.6512 6.7031 6.7031 6.7307 6.7307 6.7786 6.7786 7.3456 7.3456 7.3642 7.3642 7.5087 7.5087 7.5415 7.5415 10.2962 10.2962 10.3078 10.3078 10.3848 10.3848 10.4998 10.4998 11.0231 11.0231 11.3056 11.3056 12.0445 12.0445 12.0484 12.0484 12.7563 12.7563 13.3049 13.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1330 0.1330 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9023 PWs) bands (ev): -7.6488 -7.6488 -7.5740 -7.5740 -7.5505 -7.5505 -7.4627 -7.4627 -7.4174 -7.4174 -7.3561 -7.3561 -7.3189 -7.3189 -7.2800 -7.2800 -6.7551 -6.7551 -6.6970 -6.6970 -6.6795 -6.6795 -6.6664 -6.6664 -6.6324 -6.6324 -6.5806 -6.5806 -6.5137 -6.5137 -6.4806 -6.4806 -6.3990 -6.3990 -6.3785 -6.3785 -6.3663 -6.3663 -6.3574 -6.3574 -6.1110 -6.1110 -5.7796 -5.7796 -5.1170 -5.1170 -4.7250 -4.7250 -4.5441 -4.5441 -4.2859 -4.2859 -4.0399 -4.0399 -3.8602 -3.8602 1.2430 1.2430 1.2986 1.2986 1.7497 1.7497 2.0539 2.0539 2.6468 2.6468 3.0301 3.0301 3.1735 3.1735 3.3716 3.3716 3.6586 3.6586 3.8398 3.8398 4.0967 4.0967 4.1217 4.1217 4.4076 4.4076 4.7995 4.7995 4.8362 4.8362 4.9630 4.9630 5.0659 5.0659 5.2021 5.2021 5.3446 5.3446 5.6183 5.6183 5.7090 5.7090 5.8488 5.8488 6.0150 6.0150 6.1177 6.1177 6.4278 6.4278 6.5278 6.5278 6.7172 6.7172 6.8084 6.8084 6.8607 6.8607 6.9311 6.9311 7.1751 7.1751 7.2593 7.2593 7.3005 7.3005 7.4972 7.4972 10.4064 10.4064 10.5924 10.5924 10.5960 10.5960 10.8554 10.8554 11.7181 11.7181 11.9373 11.9373 12.4284 12.4284 12.8167 12.8167 12.8389 12.8389 13.1035 13.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.8084 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8984 PWs) bands (ev): -7.5841 -7.5841 -7.5841 -7.5841 -7.5181 -7.5181 -7.5181 -7.5181 -7.3991 -7.3991 -7.3991 -7.3991 -7.2991 -7.2991 -7.2991 -7.2991 -6.7146 -6.7146 -6.7146 -6.7146 -6.6918 -6.6918 -6.6918 -6.6918 -6.6061 -6.6061 -6.6061 -6.6061 -6.5102 -6.5102 -6.5102 -6.5102 -6.3839 -6.3839 -6.3839 -6.3839 -6.3646 -6.3646 -6.3646 -6.3646 -5.9466 -5.9466 -5.9466 -5.9466 -4.8562 -4.8562 -4.8562 -4.8562 -4.5454 -4.5454 -4.5454 -4.5454 -3.8945 -3.8945 -3.8945 -3.8945 1.3920 1.3920 1.3920 1.3920 1.9521 1.9521 1.9521 1.9521 2.8449 2.8449 2.8449 2.8449 3.3589 3.3589 3.3589 3.3589 3.9444 3.9444 3.9444 3.9444 3.9857 3.9857 3.9857 3.9857 4.4082 4.4082 4.4082 4.4082 4.7828 4.7828 4.7828 4.7828 5.1768 5.1768 5.1768 5.1768 5.2045 5.2045 5.2045 5.2045 5.7641 5.7641 5.7641 5.7641 5.9519 5.9519 5.9519 5.9519 6.4253 6.4253 6.4253 6.4253 6.7287 6.7287 6.7287 6.7287 7.1062 7.1062 7.1062 7.1062 7.1594 7.1594 7.1594 7.1594 7.3651 7.3651 7.3651 7.3651 10.7012 10.7012 10.7012 10.7012 10.8321 10.8321 10.8321 10.8321 12.5500 12.5500 12.5500 12.5500 12.7106 12.7106 12.7107 12.7107 12.7588 12.7588 12.7588 12.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0353 0.0353 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9023 PWs) bands (ev): -7.6488 -7.6488 -7.5740 -7.5740 -7.5505 -7.5505 -7.4627 -7.4627 -7.4174 -7.4174 -7.3561 -7.3561 -7.3189 -7.3189 -7.2800 -7.2800 -6.7551 -6.7551 -6.6970 -6.6970 -6.6795 -6.6795 -6.6664 -6.6664 -6.6324 -6.6324 -6.5806 -6.5806 -6.5137 -6.5137 -6.4806 -6.4806 -6.3990 -6.3990 -6.3785 -6.3785 -6.3663 -6.3663 -6.3574 -6.3574 -6.1110 -6.1110 -5.7796 -5.7796 -5.1170 -5.1170 -4.7250 -4.7250 -4.5440 -4.5440 -4.2859 -4.2859 -4.0399 -4.0399 -3.8601 -3.8601 1.2430 1.2430 1.2986 1.2986 1.7497 1.7497 2.0539 2.0539 2.6468 2.6468 3.0301 3.0301 3.1735 3.1735 3.3716 3.3716 3.6586 3.6586 3.8398 3.8398 4.0967 4.0967 4.1217 4.1217 4.4076 4.4076 4.7995 4.7995 4.8362 4.8362 4.9630 4.9630 5.0659 5.0659 5.2021 5.2021 5.3446 5.3446 5.6183 5.6183 5.7090 5.7090 5.8488 5.8488 6.0150 6.0150 6.1177 6.1177 6.4278 6.4278 6.5278 6.5278 6.7172 6.7172 6.8084 6.8084 6.8607 6.8607 6.9311 6.9311 7.1751 7.1751 7.2593 7.2593 7.3005 7.3005 7.4972 7.4972 10.4064 10.4064 10.5924 10.5924 10.5960 10.5960 10.8554 10.8554 11.7181 11.7181 11.9373 11.9373 12.4284 12.4284 12.8167 12.8167 12.8389 12.8389 13.1035 13.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.8084 0.8084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9008 PWs) bands (ev): -7.6635 -7.6635 -7.6164 -7.6164 -7.5566 -7.5566 -7.4465 -7.4465 -7.3928 -7.3928 -7.3388 -7.3388 -7.3279 -7.3279 -7.2752 -7.2752 -6.7604 -6.7604 -6.6971 -6.6971 -6.6797 -6.6797 -6.6669 -6.6669 -6.6299 -6.6299 -6.5597 -6.5597 -6.5108 -6.5108 -6.4719 -6.4719 -6.4043 -6.4043 -6.3785 -6.3785 -6.3623 -6.3623 -6.3554 -6.3554 -6.1748 -6.1748 -5.6914 -5.6914 -5.1810 -5.1810 -4.7749 -4.7749 -4.4542 -4.4542 -4.3246 -4.3246 -3.9489 -3.9489 -3.8791 -3.8791 1.1956 1.1956 1.1986 1.1986 1.6809 1.6809 1.9405 1.9405 2.4529 2.4529 2.9665 2.9665 2.9997 2.9997 3.4322 3.4322 3.7448 3.7448 4.0522 4.0522 4.1292 4.1292 4.2423 4.2423 4.4100 4.4100 4.8332 4.8332 4.9078 4.9078 5.0967 5.0967 5.1115 5.1115 5.2049 5.2049 5.5246 5.5246 5.6571 5.6571 5.6786 5.6786 5.8113 5.8113 6.1393 6.1393 6.3296 6.3296 6.5123 6.5123 6.5977 6.5977 6.6582 6.6582 6.7008 6.7008 6.8781 6.8781 7.0235 7.0235 7.1228 7.1228 7.2246 7.2246 7.3363 7.3363 7.5806 7.5806 10.1770 10.1770 10.2992 10.2992 10.4347 10.4347 10.7469 10.7469 11.5581 11.5581 11.6489 11.6489 12.2538 12.2538 12.5774 12.5774 12.8753 12.8753 12.9509 12.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.2340 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8972 PWs) bands (ev): -7.6027 -7.6027 -7.5792 -7.5792 -7.5032 -7.5032 -7.5025 -7.5025 -7.4295 -7.4295 -7.3800 -7.3800 -7.3200 -7.3200 -7.2818 -7.2818 -6.7571 -6.7571 -6.6995 -6.6995 -6.6716 -6.6716 -6.6696 -6.6696 -6.6384 -6.6384 -6.5849 -6.5849 -6.5325 -6.5325 -6.4807 -6.4807 -6.3960 -6.3960 -6.3840 -6.3840 -6.3644 -6.3644 -6.3620 -6.3620 -5.9520 -5.9520 -5.9320 -5.9320 -4.9798 -4.9798 -4.9688 -4.9688 -4.3231 -4.3231 -4.3224 -4.3224 -4.0067 -4.0067 -4.0060 -4.0060 1.3061 1.3061 1.3067 1.3067 2.0529 2.0529 2.0563 2.0563 3.0222 3.0222 3.0378 3.0378 3.4127 3.4127 3.4729 3.4729 3.4733 3.4733 3.5016 3.5016 3.8870 3.8870 3.8888 3.8888 4.4708 4.4708 4.5065 4.5065 4.8507 4.8507 4.8716 4.8716 5.2715 5.2715 5.2736 5.2736 5.3828 5.3828 5.3946 5.3946 5.7047 5.7047 5.7272 5.7272 5.9583 5.9583 6.0036 6.0036 6.3936 6.3936 6.5277 6.5277 6.7058 6.7058 6.7945 6.7945 6.8834 6.8834 6.9038 6.9038 7.0892 7.0892 7.1380 7.1380 7.3294 7.3294 7.3973 7.3973 10.7187 10.7187 10.7378 10.7378 10.9419 10.9419 10.9617 10.9617 12.3789 12.3789 12.3809 12.3809 12.7676 12.7676 12.8137 12.8137 13.2255 13.2255 13.2381 13.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3351 0.3351 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3201 ev ! total energy = -929.51242768 Ry Harris-Foulkes estimate = -929.51242768 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.46529352 Ry hartree contribution = 238.22003548 Ry xc contribution = -309.51152052 Ry ewald contribution = -567.75456010 Ry smearing contrib. (-TS) = -0.00108903 Ry convergence has been achieved in 11 iterations Writing output data file In2NiS4.save init_run : 3.75s CPU 6.42s WALL ( 1 calls) electrons : 111.06s CPU 111.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 3.21s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.09s CPU 95.80s WALL ( 11 calls) sum_band : 13.85s CPU 14.00s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 2.12s CPU 2.14s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 299 calls) cegterg : 92.44s CPU 93.10s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.43s WALL ( 143 calls) addusdens : 0.73s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 55.39s CPU 55.97s WALL ( 631 calls) s_psi : 7.12s CPU 7.11s WALL ( 631 calls) g_psi : 0.02s CPU 0.05s WALL ( 475 calls) cdiaghg : 24.95s CPU 25.02s WALL ( 618 calls) cegterg:over : 3.30s CPU 3.36s WALL ( 475 calls) cegterg:upda : 2.00s CPU 1.91s WALL ( 475 calls) cegterg:last : 0.86s CPU 0.85s WALL ( 143 calls) cdiaghg:chol : 1.15s CPU 1.10s WALL ( 618 calls) cdiaghg:inve : 0.85s CPU 0.88s WALL ( 618 calls) cdiaghg:para : 1.93s CPU 1.93s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 43.58s CPU 44.19s WALL ( 631 calls) h_psi:vnl : 11.74s CPU 11.69s WALL ( 631 calls) add_vuspsi : 6.24s CPU 6.26s WALL ( 631 calls) General routines calbec : 7.55s CPU 7.47s WALL ( 774 calls) fft : 0.16s CPU 0.17s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 50.38s CPU 51.07s WALL ( 258348 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 34.77s CPU 35.34s WALL ( 258796 calls) PWSCF : 2m 1.84s CPU 2m 8.17s WALL This run was terminated on: 23:15:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=