Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:19:24 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 23 18 5 1331 872 136 Max 24 19 7 1346 888 143 Sum 847 649 199 48211 31729 5049 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 893.9331 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.558904 celldm(2)= 1.000000 celldm(3)= 2.390000 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 2.390000 ) 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 0.418410 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 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 0.1394700), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1394700), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1394700), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1394700), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1394700), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1394700), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1394700), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1394700), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1394700), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1394700), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1394700), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1394700), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1394700), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1394700), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1394700), 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: 48211 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 31729 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 250, 52) NL pseudopotentials 0.21 Mb ( 125, 110) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1335) G-vector shells 0.01 Mb ( 679) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 250, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99391, renormalised to 44.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 4.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -342.88995051 Ry Harris-Foulkes estimate = -343.03027746 Ry estimated scf accuracy < 0.20146907 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.7 secs total energy = -342.81906292 Ry Harris-Foulkes estimate = -343.07977093 Ry estimated scf accuracy < 0.68155725 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 3.5 total cpu time spent up to now is 11.1 secs total energy = -342.95280401 Ry Harris-Foulkes estimate = -343.00359054 Ry estimated scf accuracy < 0.16829399 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.0 secs total energy = -342.97561335 Ry Harris-Foulkes estimate = -342.97644909 Ry estimated scf accuracy < 0.00244038 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 5.2 total cpu time spent up to now is 15.9 secs total energy = -342.97627091 Ry Harris-Foulkes estimate = -342.97633019 Ry estimated scf accuracy < 0.00015745 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -342.97630180 Ry Harris-Foulkes estimate = -342.97630954 Ry estimated scf accuracy < 0.00002452 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 1.6 total cpu time spent up to now is 19.7 secs total energy = -342.97630348 Ry Harris-Foulkes estimate = -342.97630422 Ry estimated scf accuracy < 0.00000261 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.2 secs total energy = -342.97630425 Ry Harris-Foulkes estimate = -342.97630439 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3991 PWs) bands (ev): -8.3045 -8.3045 -8.3021 -8.3021 -8.3016 -8.3016 -8.2977 -8.2977 -7.4995 -7.4995 -7.4896 -7.4896 -7.4415 -7.4415 -7.4371 -7.4371 -7.4305 -7.4305 -7.4253 -7.4253 -6.9295 -6.9295 -6.1460 -6.1460 -5.8709 -5.8709 1.0533 1.0533 2.6043 2.6043 5.2992 5.2992 5.6240 5.6240 5.6340 5.6340 5.8183 5.8183 5.9207 5.9207 6.1390 6.1390 6.1788 6.1788 7.0361 7.0361 9.1389 9.1389 9.2622 9.2622 10.9787 10.9787 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 0.9998 0.9998 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1395 ( 3991 PWs) bands (ev): -8.3046 -8.3046 -8.3021 -8.3021 -8.3016 -8.3016 -8.2977 -8.2977 -7.4997 -7.4997 -7.4894 -7.4894 -7.4414 -7.4414 -7.4371 -7.4371 -7.4305 -7.4305 -7.4254 -7.4254 -6.8879 -6.8879 -6.3133 -6.3133 -5.7335 -5.7335 0.8517 0.8517 3.0879 3.0879 5.1034 5.1034 5.4427 5.4427 5.6204 5.6204 5.6986 5.6986 5.8201 5.8201 5.9750 5.9750 6.0975 6.0975 7.9160 7.9160 8.8783 8.8783 9.2153 9.2153 10.9227 10.9227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3961 PWs) bands (ev): -8.3344 -8.3344 -8.3077 -8.3077 -8.2970 -8.2970 -8.2942 -8.2942 -7.5460 -7.5460 -7.4840 -7.4840 -7.4611 -7.4611 -7.4487 -7.4487 -7.4232 -7.4232 -7.4148 -7.4148 -6.8154 -6.8154 -6.0087 -6.0087 -5.7215 -5.7215 1.1204 1.1204 2.4712 2.4712 4.6323 4.6323 4.8503 4.8503 5.0784 5.0784 5.3658 5.3658 5.7192 5.7192 5.9682 5.9682 6.2033 6.2033 8.0036 8.0036 9.0476 9.0476 10.0400 10.0400 10.7985 10.7985 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 0.9737 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1395 ( 3975 PWs) bands (ev): -8.3344 -8.3344 -8.3078 -8.3078 -8.2969 -8.2969 -8.2943 -8.2943 -7.5462 -7.5462 -7.4848 -7.4848 -7.4613 -7.4613 -7.4488 -7.4488 -7.4233 -7.4233 -7.4147 -7.4147 -6.7723 -6.7723 -6.1709 -6.1709 -5.5903 -5.5903 0.9561 0.9561 2.7295 2.7295 4.7578 4.7578 4.9448 4.9448 5.1031 5.1031 5.2896 5.2896 5.5599 5.5599 5.7165 5.7165 6.0639 6.0639 8.4508 8.4508 9.0451 9.0451 9.9327 9.9327 10.7351 10.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3953 PWs) bands (ev): -8.3843 -8.3843 -8.3390 -8.3390 -8.2956 -8.2956 -8.2899 -8.2899 -7.6035 -7.6035 -7.5359 -7.5359 -7.4618 -7.4618 -7.4538 -7.4538 -7.4091 -7.4091 -7.3982 -7.3982 -6.4906 -6.4906 -5.6731 -5.6731 -5.3833 -5.3833 1.1426 1.1426 1.9233 1.9233 3.3665 3.3665 4.1213 4.1213 4.4198 4.4198 4.6639 4.6639 5.3783 5.3783 5.8477 5.8477 6.0621 6.0621 7.7515 7.7515 9.0598 9.0598 10.4365 10.4365 11.5997 11.5997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1395 ( 3962 PWs) bands (ev): -8.3838 -8.3838 -8.3399 -8.3399 -8.2956 -8.2956 -8.2899 -8.2899 -7.6032 -7.6032 -7.5377 -7.5377 -7.4618 -7.4618 -7.4539 -7.4539 -7.4092 -7.4092 -7.3982 -7.3982 -6.4475 -6.4475 -5.8240 -5.8240 -5.2662 -5.2662 1.1083 1.1083 1.8955 1.8955 3.3250 3.3250 4.1475 4.1475 4.6070 4.6070 5.0520 5.0520 5.2063 5.2063 5.4350 5.4350 6.0200 6.0200 7.8805 7.8805 9.0752 9.0752 10.4631 10.4631 11.7390 11.7390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3962 PWs) bands (ev): -8.4343 -8.4343 -8.3791 -8.3791 -8.2920 -8.2920 -8.2878 -8.2878 -7.6303 -7.6303 -7.5815 -7.5815 -7.4600 -7.4600 -7.4539 -7.4539 -7.3941 -7.3941 -7.3821 -7.3821 -6.0684 -6.0684 -5.3436 -5.3436 -5.0506 -5.0506 0.6778 0.6778 1.4378 1.4378 2.3225 2.3225 3.9335 3.9335 4.1474 4.1474 4.5305 4.5305 5.0702 5.0702 5.6099 5.6099 5.8173 5.8173 6.6650 6.6650 9.1858 9.1858 10.2566 10.2566 11.6595 11.6595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1395 ( 3965 PWs) bands (ev): -8.4341 -8.4341 -8.3795 -8.3795 -8.2920 -8.2920 -8.2878 -8.2878 -7.6302 -7.6302 -7.5821 -7.5821 -7.4601 -7.4601 -7.4536 -7.4536 -7.3941 -7.3941 -7.3822 -7.3822 -6.0432 -6.0432 -5.4306 -5.4306 -4.9862 -4.9862 0.6225 0.6225 1.5747 1.5747 2.3155 2.3155 3.6247 3.6247 4.1836 4.1836 4.7389 4.7389 4.9353 4.9353 5.5158 5.5158 5.9350 5.9350 7.0120 7.0120 8.8633 8.8633 10.1288 10.1288 11.7352 11.7353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3966 PWs) bands (ev): -8.4559 -8.4559 -8.3959 -8.3959 -8.2894 -8.2894 -8.2885 -8.2885 -7.6350 -7.6350 -7.5987 -7.5987 -7.4593 -7.4593 -7.4533 -7.4533 -7.3875 -7.3875 -7.3755 -7.3755 -5.8391 -5.8391 -5.2346 -5.2346 -4.9010 -4.9010 0.3805 0.3805 1.1879 1.1879 1.9738 1.9738 3.9045 3.9045 4.2666 4.2666 4.5428 4.5428 4.9570 4.9570 5.3796 5.3796 5.7368 5.7368 6.2072 6.2072 9.0924 9.0924 10.1886 10.1886 11.3915 11.3915 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 0.9655 0.9655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1395 ( 3970 PWs) bands (ev): -8.4569 -8.4569 -8.3950 -8.3950 -8.2891 -8.2891 -8.2886 -8.2886 -7.6362 -7.6362 -7.5972 -7.5972 -7.4594 -7.4594 -7.4528 -7.4528 -7.3874 -7.3874 -7.3755 -7.3755 -5.8528 -5.8528 -5.1764 -5.1764 -4.9491 -4.9491 0.3170 0.3170 1.3107 1.3107 2.0927 2.0927 3.8478 3.8478 4.0658 4.0658 4.1234 4.1234 4.7834 4.7834 5.7480 5.7480 6.0137 6.0137 6.6082 6.6082 8.6931 8.6931 9.8557 9.8557 11.6141 11.6141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3953 PWs) bands (ev): -8.3670 -8.3670 -8.3269 -8.3269 -8.3012 -8.3012 -8.2894 -8.2894 -7.5895 -7.5895 -7.5181 -7.5181 -7.4667 -7.4667 -7.4553 -7.4553 -7.4145 -7.4145 -7.4042 -7.4042 -6.5890 -6.5890 -5.7690 -5.7690 -5.4847 -5.4847 1.1895 1.1895 2.0875 2.0875 3.9891 3.9891 4.0651 4.0651 4.3284 4.3284 5.1266 5.1266 5.3508 5.3508 5.4765 5.4765 6.2500 6.2500 8.5835 8.5835 8.8042 8.8042 10.5640 10.5640 11.0426 11.0426 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 0.5449 0.5449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1395 ( 3973 PWs) bands (ev): -8.3667 -8.3667 -8.3275 -8.3275 -8.3011 -8.3011 -8.2894 -8.2894 -7.5892 -7.5892 -7.5199 -7.5199 -7.4663 -7.4663 -7.4553 -7.4553 -7.4145 -7.4145 -7.4042 -7.4042 -6.5509 -6.5509 -5.9137 -5.9137 -5.3688 -5.3688 1.1125 1.1125 2.1372 2.1372 3.8724 3.8724 3.9909 3.9909 4.7709 4.7709 5.1213 5.1213 5.2786 5.2786 5.6184 5.6184 5.8863 5.8863 8.5998 8.5998 8.8506 8.8506 10.6344 10.6344 11.0900 11.0901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3967 PWs) bands (ev): -8.4082 -8.4082 -8.3637 -8.3637 -8.3048 -8.3048 -8.2860 -8.2860 -7.6225 -7.6225 -7.5647 -7.5647 -7.4770 -7.4770 -7.4560 -7.4560 -7.4022 -7.4022 -7.3905 -7.3905 -6.1882 -6.1882 -5.4180 -5.4180 -5.1765 -5.1765 1.0205 1.0205 1.4794 1.4794 2.8483 2.8483 3.6719 3.6719 4.2064 4.2064 4.4763 4.4763 4.7926 4.7926 5.2394 5.2394 6.1264 6.1264 7.7191 7.7191 9.2141 9.2141 10.8213 10.8213 11.1880 11.1880 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1395 ( 3952 PWs) bands (ev): -8.4072 -8.4072 -8.3649 -8.3649 -8.3046 -8.3046 -8.2861 -8.2861 -7.6217 -7.6217 -7.5668 -7.5668 -7.4763 -7.4763 -7.4562 -7.4562 -7.4021 -7.4021 -7.3905 -7.3905 -6.1538 -6.1538 -5.5452 -5.5452 -5.0789 -5.0789 1.0093 1.0093 1.5062 1.5062 2.8032 2.8032 3.5285 3.5285 4.3173 4.3173 4.4505 4.4505 4.9506 4.9506 5.5205 5.5205 5.6993 5.6993 7.9445 7.9445 8.9699 8.9699 10.8191 10.8191 11.2990 11.2990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3963 PWs) bands (ev): -8.4381 -8.4381 -8.3913 -8.3913 -8.3069 -8.3069 -8.2843 -8.2843 -7.6310 -7.6310 -7.5961 -7.5961 -7.4832 -7.4832 -7.4554 -7.4554 -7.3935 -7.3935 -7.3798 -7.3798 -5.8059 -5.8059 -5.2032 -5.2032 -4.9543 -4.9543 0.5499 0.5499 1.1974 1.1974 2.1754 2.1754 3.5535 3.5535 3.8310 3.8310 4.3695 4.3695 4.8000 4.8000 5.2584 5.2584 5.7414 5.7414 6.9780 6.9780 9.2333 9.2333 10.7865 10.7865 11.2094 11.2094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1395 ( 3966 PWs) bands (ev): -8.4383 -8.4383 -8.3913 -8.3913 -8.3067 -8.3067 -8.2844 -8.2844 -7.6311 -7.6311 -7.5963 -7.5963 -7.4828 -7.4828 -7.4556 -7.4556 -7.3935 -7.3935 -7.3798 -7.3798 -5.7986 -5.7986 -5.2270 -5.2270 -4.9382 -4.9382 0.4780 0.4780 1.3197 1.3197 2.2318 2.2318 3.5572 3.5572 3.7763 3.7763 4.1376 4.1376 4.7630 4.7630 5.2703 5.2703 5.7832 5.7832 7.3819 7.3819 8.9768 8.9768 10.5108 10.5108 11.2204 11.2204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3968 PWs) bands (ev): -8.4156 -8.4156 -8.3851 -8.3851 -8.3267 -8.3267 -8.2842 -8.2842 -7.6279 -7.6279 -7.5872 -7.5872 -7.5165 -7.5165 -7.4551 -7.4551 -7.3962 -7.3962 -7.3857 -7.3857 -5.7735 -5.7735 -5.1394 -5.1394 -5.0398 -5.0398 0.9350 0.9350 0.9670 0.9670 2.6576 2.6576 2.9219 2.9219 3.7668 3.7668 3.9088 3.9088 4.7487 4.7487 5.0175 5.0175 5.9467 5.9467 7.9341 7.9341 8.6532 8.6532 10.9875 10.9875 11.7856 11.7856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1395 ( 3961 PWs) bands (ev): -8.4150 -8.4150 -8.3860 -8.3860 -8.3263 -8.3263 -8.2843 -8.2843 -7.6272 -7.6272 -7.5887 -7.5887 -7.5156 -7.5156 -7.4552 -7.4552 -7.3961 -7.3961 -7.3857 -7.3857 -5.7587 -5.7587 -5.2148 -5.2148 -4.9789 -4.9789 0.8537 0.8537 1.0458 1.0458 2.7374 2.7374 2.8500 2.8500 3.8744 3.8744 4.1186 4.1186 4.2564 4.2564 5.2570 5.2570 5.6848 5.6848 8.1440 8.1440 8.7514 8.7514 11.3041 11.3041 11.6521 11.6521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3966 PWs) bands (ev): -8.4133 -8.4133 -8.3929 -8.3929 -8.3409 -8.3409 -8.2838 -8.2838 -7.6231 -7.6231 -7.5995 -7.5995 -7.5352 -7.5352 -7.4554 -7.4554 -7.3939 -7.3939 -7.3838 -7.3838 -5.5279 -5.5279 -5.0778 -5.0778 -4.9822 -4.9822 0.7027 0.7027 0.9825 0.9825 2.4071 2.4071 3.0139 3.0139 3.1067 3.1067 3.6721 3.6721 5.0407 5.0407 5.2124 5.2124 5.6234 5.6234 7.7356 7.7356 8.5709 8.5709 10.7198 10.7198 12.0488 12.0488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1395 ( 3952 PWs) bands (ev): -8.4137 -8.4137 -8.3926 -8.3926 -8.3406 -8.3406 -8.2839 -8.2839 -7.6231 -7.6231 -7.5998 -7.5998 -7.5347 -7.5347 -7.4556 -7.4556 -7.3939 -7.3939 -7.3837 -7.3837 -5.5297 -5.5297 -5.0551 -5.0551 -5.0033 -5.0033 0.6480 0.6480 0.9975 0.9975 2.4198 2.4198 3.0668 3.0668 3.2781 3.2781 3.8800 3.8800 4.6783 4.6783 4.8642 4.8642 5.5444 5.5444 8.1248 8.1248 8.7980 8.7980 11.1060 11.1060 11.9459 11.9459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1395 ( 3975 PWs) bands (ev): -8.3344 -8.3344 -8.3078 -8.3078 -8.2970 -8.2970 -8.2942 -8.2942 -7.5462 -7.5462 -7.4844 -7.4844 -7.4612 -7.4612 -7.4486 -7.4486 -7.4233 -7.4233 -7.4147 -7.4147 -6.7763 -6.7763 -6.1635 -6.1635 -5.5946 -5.5946 0.9555 0.9555 2.7641 2.7641 4.5524 4.5524 4.8525 4.8525 5.0900 5.0900 5.4655 5.4655 5.6786 5.6786 5.8240 5.8240 6.0241 6.0241 8.4117 8.4117 8.9142 8.9142 9.9433 9.9433 10.8137 10.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1395 ( 3962 PWs) bands (ev): -8.3847 -8.3847 -8.3390 -8.3390 -8.2956 -8.2956 -8.2898 -8.2898 -7.6041 -7.6041 -7.5355 -7.5355 -7.4618 -7.4618 -7.4535 -7.4535 -7.4091 -7.4091 -7.3982 -7.3982 -6.4658 -6.4658 -5.7820 -5.7820 -5.2935 -5.2935 1.1213 1.1213 1.9308 1.9308 3.3336 3.3336 3.9076 3.9076 4.5303 4.5303 4.9510 4.9510 5.2899 5.2899 5.8667 5.8667 6.1073 6.1073 7.7518 7.7518 8.9602 8.9602 10.0940 10.0940 11.7830 11.7830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1395 ( 3965 PWs) bands (ev): -8.4355 -8.4355 -8.3781 -8.3781 -8.2920 -8.2920 -8.2877 -8.2877 -7.6315 -7.6315 -7.5798 -7.5798 -7.4602 -7.4602 -7.4533 -7.4533 -7.3941 -7.3941 -7.3822 -7.3822 -6.0708 -6.0708 -5.3402 -5.3402 -5.0538 -5.0538 0.6899 0.6899 1.4468 1.4468 2.4440 2.4440 3.5082 3.5082 4.1352 4.1352 4.6222 4.6222 4.9317 4.9317 5.8144 5.8144 6.1450 6.1450 6.8065 6.8065 8.8523 8.8523 9.8019 9.8019 11.6460 11.6460 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1395 ( 3952 PWs) bands (ev): -8.4083 -8.4083 -8.3638 -8.3638 -8.3047 -8.3047 -8.2860 -8.2860 -7.6226 -7.6226 -7.5651 -7.5651 -7.4764 -7.4764 -7.4562 -7.4562 -7.4021 -7.4021 -7.3904 -7.3904 -6.1692 -6.1692 -5.5022 -5.5022 -5.1090 -5.1090 1.0775 1.0775 1.4265 1.4265 2.9066 2.9066 3.3740 3.3740 4.2655 4.2655 4.4761 4.4761 4.9792 4.9792 5.4125 5.4125 6.0257 6.0257 7.7272 7.7272 9.0651 9.0651 10.6030 10.6030 11.3600 11.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1395 ( 3966 PWs) bands (ev): -8.4391 -8.4391 -8.3904 -8.3904 -8.3067 -8.3067 -8.2844 -8.2844 -7.6320 -7.6320 -7.5949 -7.5949 -7.4829 -7.4829 -7.4556 -7.4556 -7.3935 -7.3935 -7.3798 -7.3798 -5.8154 -5.8154 -5.1502 -5.1502 -5.0005 -5.0005 0.5173 0.5173 1.2448 1.2448 2.3007 2.3007 3.4860 3.4860 3.7631 3.7631 4.1606 4.1606 4.7727 4.7727 5.1958 5.1958 6.0009 6.0009 7.2220 7.2220 9.0381 9.0381 10.4366 10.4366 11.3017 11.3017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2525 ev ! total energy = -342.97630430 Ry Harris-Foulkes estimate = -342.97630431 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.58213767 Ry hartree contribution = 96.14340795 Ry xc contribution = -111.75635874 Ry ewald contribution = -191.78115982 Ry smearing contrib. (-TS) = -0.00005602 Ry convergence has been achieved in 9 iterations Writing output data file In2Se3.save init_run : 0.77s CPU 0.84s WALL ( 1 calls) electrons : 21.26s CPU 21.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.94s CPU 18.34s WALL ( 10 calls) sum_band : 2.93s CPU 2.96s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.36s CPU 0.36s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 525 calls) cegterg : 17.19s CPU 17.46s WALL ( 250 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.58s WALL ( 250 calls) addusdens : 0.19s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 10.54s CPU 10.81s WALL ( 975 calls) s_psi : 0.58s CPU 0.60s WALL ( 975 calls) g_psi : 0.03s CPU 0.03s WALL ( 700 calls) cdiaghg : 4.94s CPU 4.85s WALL ( 925 calls) cegterg:over : 0.56s CPU 0.56s WALL ( 700 calls) cegterg:upda : 0.41s CPU 0.45s WALL ( 700 calls) cegterg:last : 0.16s CPU 0.19s WALL ( 250 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 925 calls) cdiaghg:inve : 0.12s CPU 0.17s WALL ( 925 calls) cdiaghg:para : 0.29s CPU 0.27s WALL ( 1850 calls) Called by h_psi: h_psi:vloc : 9.06s CPU 9.33s WALL ( 975 calls) h_psi:vnl : 1.45s CPU 1.44s WALL ( 975 calls) add_vuspsi : 0.73s CPU 0.70s WALL ( 975 calls) General routines calbec : 0.93s CPU 0.96s WALL ( 1225 calls) fft : 0.04s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 10.15s CPU 10.38s WALL ( 161904 calls) interpolate : 0.01s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.63s CPU 4.79s WALL ( 162288 calls) PWSCF : 24.33s CPU 25.84s WALL This run was terminated on: 19:19:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=