Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:44:12 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 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 28 22 6 1060 718 118 Max 29 23 7 1067 727 123 Sum 1027 793 243 38269 25997 4365 bravais-lattice index = 14 lattice parameter (alat) = 5.4464 a.u. unit-cell volume = 616.8317 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 5.446379 celldm(2)= 1.838972 celldm(3)= 2.076194 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.838972 0.000000 ) a(3) = ( 0.000000 0.000000 2.076194 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.543782 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481650 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1204126), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2408252), wk = 0.0062500 k( 4) = ( 0.0000000 0.1087564 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1087564 0.1204126), wk = 0.0125000 k( 6) = ( 0.0000000 0.1087564 -0.2408252), wk = 0.0125000 k( 7) = ( 0.0000000 0.2175129 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2175129 0.1204126), wk = 0.0125000 k( 9) = ( 0.0000000 0.2175129 -0.2408252), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1204126), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2408252), wk = 0.0125000 k( 13) = ( 0.1250000 0.1087564 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1087564 0.1204126), wk = 0.0250000 k( 15) = ( 0.1250000 0.1087564 -0.2408252), wk = 0.0250000 k( 16) = ( 0.1250000 0.2175129 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2175129 0.1204126), wk = 0.0250000 k( 18) = ( 0.1250000 0.2175129 -0.2408252), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1204126), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2408252), wk = 0.0125000 k( 22) = ( 0.2500000 0.1087564 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1087564 0.1204126), wk = 0.0250000 k( 24) = ( 0.2500000 0.1087564 -0.2408252), wk = 0.0250000 k( 25) = ( 0.2500000 0.2175129 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2175129 0.1204126), wk = 0.0250000 k( 27) = ( 0.2500000 0.2175129 -0.2408252), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1204126), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2408252), wk = 0.0125000 k( 31) = ( 0.3750000 0.1087564 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1087564 0.1204126), wk = 0.0250000 k( 33) = ( 0.3750000 0.1087564 -0.2408252), wk = 0.0250000 k( 34) = ( 0.3750000 0.2175129 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2175129 0.1204126), wk = 0.0250000 k( 36) = ( 0.3750000 0.2175129 -0.2408252), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1204126), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2408252), wk = 0.0062500 k( 40) = ( -0.5000000 0.1087564 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1087564 0.1204126), wk = 0.0125000 k( 42) = ( -0.5000000 0.1087564 -0.2408252), wk = 0.0125000 k( 43) = ( -0.5000000 0.2175129 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2175129 0.1204126), wk = 0.0125000 k( 45) = ( -0.5000000 0.2175129 -0.2408252), wk = 0.0125000 k( 46) = ( 0.0000000 0.1087564 -0.1204126), wk = 0.0125000 k( 47) = ( 0.0000000 0.2175129 -0.1204126), wk = 0.0125000 k( 48) = ( -0.1250000 0.1087564 -0.1204126), wk = 0.0250000 k( 49) = ( -0.1250000 0.2175129 -0.1204126), wk = 0.0250000 k( 50) = ( -0.2500000 0.1087564 -0.1204126), wk = 0.0250000 k( 51) = ( -0.2500000 0.2175129 -0.1204126), wk = 0.0250000 k( 52) = ( -0.3750000 0.1087564 -0.1204126), wk = 0.0250000 k( 53) = ( -0.3750000 0.2175129 -0.1204126), wk = 0.0250000 k( 54) = ( 0.5000000 0.1087564 -0.1204126), wk = 0.0125000 k( 55) = ( 0.5000000 0.2175129 -0.1204126), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0125000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0125000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 38269 G-vectors FFT dimensions: ( 27, 50, 60) Smooth grid: 25997 G-vectors FFT dimensions: ( 24, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 196, 44) NL pseudopotentials 0.19 Mb ( 98, 124) Each V/rho on FFT grid 0.04 Mb ( 2700) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 196, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.33 Mb ( 2700, 8) Initial potential from superposition of free atoms starting charge 35.99802, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 23.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -204.18587074 Ry Harris-Foulkes estimate = -204.48365857 Ry estimated scf accuracy < 0.41537559 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.5 total cpu time spent up to now is 12.7 secs total energy = -203.40735935 Ry Harris-Foulkes estimate = -205.32366571 Ry estimated scf accuracy < 10.47846585 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.9 secs total energy = -204.40290242 Ry Harris-Foulkes estimate = -204.42408535 Ry estimated scf accuracy < 0.11814270 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 1.6 total cpu time spent up to now is 20.9 secs total energy = -204.41069692 Ry Harris-Foulkes estimate = -204.41256786 Ry estimated scf accuracy < 0.00474427 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 4.6 total cpu time spent up to now is 26.5 secs total energy = -204.40634420 Ry Harris-Foulkes estimate = -204.42077650 Ry estimated scf accuracy < 0.17143039 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.7 total cpu time spent up to now is 31.2 secs total energy = -204.41327129 Ry Harris-Foulkes estimate = -204.41357479 Ry estimated scf accuracy < 0.00191737 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 1.0 total cpu time spent up to now is 34.0 secs total energy = -204.41336350 Ry Harris-Foulkes estimate = -204.41338322 Ry estimated scf accuracy < 0.00010343 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 3.2 total cpu time spent up to now is 38.1 secs total energy = -204.41339257 Ry Harris-Foulkes estimate = -204.41339350 Ry estimated scf accuracy < 0.00000366 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.4 total cpu time spent up to now is 41.8 secs total energy = -204.41339318 Ry Harris-Foulkes estimate = -204.41339339 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.9 total cpu time spent up to now is 44.9 secs total energy = -204.41339327 Ry Harris-Foulkes estimate = -204.41339328 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 4.0 total cpu time spent up to now is 50.3 secs total energy = -204.41339329 Ry Harris-Foulkes estimate = -204.41339329 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 53.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -4.0447 -4.0447 -1.5154 -1.5154 -0.5348 -0.5348 -0.0544 -0.0544 4.1026 4.1026 5.0416 5.0416 6.2825 6.2825 6.7867 6.7867 7.1134 7.1134 7.6760 7.6760 8.7473 8.7473 9.1137 9.1137 9.2924 9.2924 9.3026 9.3026 9.7593 9.7593 10.1203 10.1203 10.1479 10.1479 10.2350 10.2350 11.9780 11.9780 12.8649 12.8649 14.5072 14.5072 15.0570 15.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1204 ( 3250 PWs) bands (ev): -3.8191 -3.8191 -2.2285 -2.2285 -0.1192 -0.1192 0.0118 0.0118 4.0865 4.0865 5.4051 5.4051 5.5163 5.5163 6.8823 6.8823 7.2491 7.2491 8.6990 8.6990 8.8378 8.8378 8.9957 8.9957 9.2942 9.2942 9.3095 9.3095 9.7835 9.7835 10.0884 10.0884 10.1202 10.1202 10.1783 10.1783 12.1067 12.1067 12.9999 12.9999 13.1922 13.1922 14.1908 14.1908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2408 ( 3220 PWs) bands (ev): -3.1725 -3.1725 -3.1725 -3.1725 0.0924 0.0924 0.0925 0.0925 4.3822 4.3822 4.3822 4.3822 6.6929 6.6929 6.6929 6.6929 7.9296 7.9296 7.9296 7.9296 9.0006 9.0006 9.0006 9.0006 9.3170 9.3170 9.3170 9.3170 10.0475 10.0475 10.0475 10.0475 10.1194 10.1194 10.1194 10.1194 12.7643 12.7643 12.7643 12.7643 13.2771 13.2771 13.2771 13.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088-0.0000 ( 3238 PWs) bands (ev): -3.8576 -3.8576 -1.7565 -1.7565 -0.4906 -0.4906 -0.3086 -0.3086 4.5368 4.5368 4.9797 4.9797 5.0755 5.0755 7.6827 7.6827 7.6870 7.6870 8.1413 8.1413 8.7929 8.7929 9.1476 9.1476 9.2762 9.2762 9.2788 9.2788 9.7559 9.7559 10.0468 10.0468 10.1183 10.1183 10.2095 10.2095 12.1381 12.1381 13.1877 13.1877 14.1058 14.1058 14.5433 14.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088 0.1204 ( 3236 PWs) bands (ev): -3.6380 -3.6380 -2.1879 -2.1879 -0.6521 -0.6521 -0.0979 -0.0979 4.4148 4.4148 5.1110 5.1110 5.9840 5.9840 6.9938 6.9938 7.6962 7.6962 8.4951 8.4951 8.9245 8.9245 9.0402 9.0402 9.2535 9.2535 9.2866 9.2866 9.7371 9.7371 10.0113 10.0113 10.1045 10.1045 10.1900 10.1900 12.5013 12.5013 13.0556 13.0556 13.3850 13.3850 13.4894 13.4894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088-0.2408 ( 3230 PWs) bands (ev): -3.0188 -3.0188 -3.0187 -3.0187 -0.3618 -0.3618 -0.3618 -0.3618 4.8292 4.8292 4.8292 4.8292 6.9917 6.9917 6.9917 6.9917 7.8148 7.8148 7.8148 7.8148 8.9817 8.9817 8.9817 8.9817 9.2671 9.2671 9.2671 9.2671 9.8109 9.8109 9.8109 9.8109 10.1319 10.1319 10.1319 10.1319 12.2715 12.2715 12.2715 12.2715 14.1379 14.1379 14.1380 14.1380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175-0.0000 ( 3254 PWs) bands (ev): -3.3165 -3.3165 -2.5120 -2.5120 -0.4210 -0.4210 -0.4183 -0.4183 4.0174 4.0174 4.1648 4.1648 6.8171 6.8171 7.9222 7.9222 8.0851 8.0851 8.3891 8.3891 9.0310 9.0310 9.2153 9.2153 9.2465 9.2465 9.4383 9.4383 9.5387 9.5387 9.8570 9.8570 10.1164 10.1164 10.1572 10.1572 12.9341 12.9341 13.4697 13.4697 14.0317 14.0317 14.1908 14.1908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175 0.1204 ( 3243 PWs) bands (ev): -3.1244 -3.1244 -2.4484 -2.4484 -0.9829 -0.9829 -0.5762 -0.5762 4.4729 4.4729 5.0259 5.0259 6.7145 6.7145 7.8308 7.8308 8.0966 8.0966 8.4952 8.4952 8.8418 8.8418 9.1598 9.1598 9.2002 9.2002 9.2632 9.2632 9.4434 9.4434 9.6589 9.6589 10.1339 10.1339 10.1769 10.1769 12.3108 12.3108 12.7345 12.7345 14.1606 14.1606 14.2895 14.2895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175-0.2408 ( 3230 PWs) bands (ev): -2.6586 -2.6586 -2.6586 -2.6586 -1.1081 -1.1081 -1.1081 -1.1081 5.5162 5.5162 5.5163 5.5163 7.0061 7.0061 7.0061 7.0061 8.2173 8.2173 8.2173 8.2173 9.0043 9.0043 9.0043 9.0043 9.1957 9.1957 9.1957 9.1957 9.4311 9.4311 9.4311 9.4311 10.1733 10.1733 10.1733 10.1733 11.8295 11.8295 11.8295 11.8295 14.7068 14.7068 14.7069 14.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 3250 PWs) bands (ev): -3.7846 -3.7846 -1.2955 -1.2955 -0.3114 -0.3114 0.1529 0.1529 4.3886 4.3886 5.2701 5.2701 6.3378 6.3378 7.0197 7.0197 7.1985 7.1985 7.7787 7.7787 8.4748 8.4748 9.0765 9.0765 9.2278 9.2278 9.2499 9.2499 9.7436 9.7436 9.9121 9.9121 10.0558 10.0558 10.1212 10.1212 11.3402 11.3402 12.0682 12.0682 13.3038 13.3038 14.2641 14.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1204 ( 3240 PWs) bands (ev): -3.5607 -3.5607 -1.9890 -1.9890 0.0844 0.0844 0.2162 0.2162 4.3424 4.3424 5.6308 5.6308 5.7636 5.7636 6.9037 6.9037 7.3804 7.3804 8.5122 8.5122 8.6113 8.6113 8.9319 8.9319 9.2471 9.2471 9.4873 9.4873 9.6671 9.6671 9.7972 9.7972 10.0193 10.0193 10.2530 10.2530 11.5931 11.5931 12.2849 12.2849 12.8866 12.8866 13.1128 13.1128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2408 ( 3250 PWs) bands (ev): -2.9200 -2.9200 -2.9198 -2.9198 0.2906 0.2906 0.2912 0.2912 4.6186 4.6186 4.6209 4.6209 6.8902 6.8902 6.8919 6.8919 7.8987 7.8987 7.9036 7.9036 8.8786 8.8786 8.9185 8.9185 9.2202 9.2202 9.2603 9.2603 9.6266 9.6266 9.6616 9.6616 10.2677 10.2677 10.3088 10.3088 12.1601 12.1601 12.2045 12.2045 13.0712 13.0712 13.0939 13.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1088-0.0000 ( 3239 PWs) bands (ev): -3.6007 -3.6007 -1.5423 -1.5423 -0.2666 -0.2666 -0.0723 -0.0723 4.7681 4.7681 5.2140 5.2140 5.2804 5.2804 7.7152 7.7152 7.7449 7.7449 8.2011 8.2011 8.5723 8.5723 8.8839 8.8839 9.1971 9.1971 9.3877 9.3877 9.8186 9.8186 9.8527 9.8527 10.0486 10.0486 10.0968 10.0968 11.5788 11.5788 12.3278 12.3278 13.4290 13.4290 14.2979 14.2979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1088 0.1204 ( 3236 PWs) bands (ev): -3.3831 -3.3831 -1.9573 -1.9573 -0.4220 -0.4220 0.1180 0.1180 4.6375 4.6375 5.3569 5.3569 6.1560 6.1560 7.1021 7.1021 7.7125 7.7125 8.4113 8.4113 8.7366 8.7366 8.9013 8.9013 9.1740 9.1740 9.3901 9.3901 9.6728 9.6728 9.7534 9.7534 10.0774 10.0774 10.2248 10.2248 11.8436 11.8436 12.6245 12.6245 13.0036 13.0036 13.2368 13.2368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1088-0.2408 ( 3238 PWs) bands (ev): -2.7710 -2.7710 -2.7708 -2.7708 -0.1422 -0.1422 -0.1418 -0.1418 5.0418 5.0418 5.0432 5.0432 7.1791 7.1791 7.1795 7.1795 7.7310 7.7310 7.7340 7.7340 8.8866 8.8866 8.8980 8.8980 9.2692 9.2692 9.2728 9.2728 9.5870 9.5870 9.6345 9.6345 10.1305 10.1305 10.1695 10.1695 12.2439 12.2439 12.2441 12.2441 12.6119 12.6119 12.6423 12.6423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2175-0.0000 ( 3238 PWs) bands (ev): -3.0698 -3.0698 -2.2833 -2.2833 -0.1921 -0.1921 -0.1775 -0.1775 4.2672 4.2672 4.4086 4.4086 6.8961 6.8961 7.9104 7.9104 8.0984 8.0984 8.3517 8.3517 8.8333 8.8333 8.9354 8.9354 9.0988 9.0988 9.5044 9.5044 9.7655 9.7655 9.8199 9.8199 10.0519 10.0519 10.0716 10.0716 12.2350 12.2350 13.1239 13.1239 13.2687 13.2687 13.6207 13.6207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2175 0.1204 ( 3241 PWs) bands (ev): -2.8808 -2.8808 -2.2234 -2.2234 -0.7292 -0.7292 -0.3397 -0.3397 4.7054 4.7054 5.2399 5.2399 6.8002 6.8002 7.7652 7.7652 8.1762 8.1762 8.4060 8.4060 8.5754 8.5754 9.0087 9.0087 9.1439 9.1439 9.3469 9.3469 9.5999 9.5999 9.6803 9.6803 10.0757 10.0757 10.1012 10.1012 12.2177 12.2177 12.5718 12.5718 12.8825 12.8825 13.4681 13.4681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2175-0.2408 ( 3242 PWs) bands (ev): -2.4267 -2.4267 -2.4265 -2.4265 -0.8556 -0.8556 -0.8553 -0.8553 5.7120 5.7120 5.7123 5.7123 7.0492 7.0492 7.0500 7.0500 8.1919 8.1919 8.1953 8.1953 8.7532 8.7532 8.7810 8.7810 9.1495 9.1495 9.1824 9.1824 9.6689 9.6689 9.6844 9.6844 10.1187 10.1187 10.1304 10.1304 11.8093 11.8093 11.8168 11.8168 13.1015 13.1015 13.1438 13.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 3268 PWs) bands (ev): -3.0219 -3.0219 -0.7014 -0.7014 0.3281 0.3281 0.7357 0.7357 5.2052 5.2052 5.8836 5.8836 6.3823 6.3823 6.8332 6.8332 7.3670 7.3670 7.4891 7.4891 8.0366 8.0366 8.5300 8.5300 8.6129 8.6129 9.1616 9.1616 9.5945 9.5945 9.6700 9.6700 9.7331 9.7331 9.9618 9.9618 10.6296 10.6296 11.3768 11.3768 12.0114 12.0114 12.7202 12.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1204 ( 3244 PWs) bands (ev): -2.8042 -2.8042 -1.3096 -1.3096 0.6378 0.6378 0.7846 0.7846 5.0561 5.0561 6.1985 6.1985 6.4633 6.4633 6.6679 6.6679 7.2324 7.2324 7.6253 7.6253 7.7119 7.7119 8.5026 8.5026 9.0826 9.0826 9.3819 9.3819 9.4320 9.4320 9.6424 9.6424 9.8465 9.8465 10.2449 10.2449 10.7356 10.7356 11.2996 11.2996 12.3419 12.3419 12.8253 12.8253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2408 ( 3244 PWs) bands (ev): -2.1861 -2.1861 -2.1857 -2.1857 0.8273 0.8273 0.8292 0.8292 5.2545 5.2545 5.2607 5.2607 7.0059 7.0059 7.0228 7.0228 7.6847 7.6847 7.7008 7.7008 8.0084 8.0084 8.0099 8.0099 9.0820 9.0820 9.0930 9.0930 9.3133 9.3133 9.3175 9.3175 10.2756 10.2756 10.2952 10.2952 11.1038 11.1038 11.1232 11.1232 12.6865 12.6865 12.7116 12.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1088-0.0000 ( 3264 PWs) bands (ev): -2.8497 -2.8497 -0.9537 -0.9537 0.3727 0.3727 0.5933 0.5933 5.3948 5.3948 5.7254 5.7254 5.8874 5.8874 6.9077 6.9077 7.7782 7.7782 7.8700 7.8700 8.1561 8.1561 8.5982 8.5982 8.6389 8.6389 9.0157 9.0157 9.5162 9.5162 9.5613 9.5613 9.7378 9.7378 9.9889 9.9889 10.8495 10.8495 11.7731 11.7731 12.3790 12.3790 12.5706 12.5706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1088 0.1204 ( 3248 PWs) bands (ev): -2.6393 -2.6393 -1.3072 -1.3072 0.2330 0.2330 0.7154 0.7154 5.2383 5.2383 5.9874 5.9874 6.3646 6.3646 7.1594 7.1594 7.3887 7.3887 7.7121 7.7121 8.0611 8.0611 8.4418 8.4418 8.8151 8.8151 9.2852 9.2852 9.4225 9.4225 9.5789 9.5789 9.8786 9.8786 10.1955 10.1955 10.8846 10.8846 11.5611 11.5611 12.3764 12.3764 12.6075 12.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1088-0.2408 ( 3242 PWs) bands (ev): -2.0544 -2.0544 -2.0541 -2.0541 0.4706 0.4706 0.4719 0.4719 5.5650 5.5650 5.5707 5.5707 7.0251 7.0251 7.0379 7.0379 7.7069 7.7069 7.7146 7.7146 8.1673 8.1673 8.1757 8.1757 9.0237 9.0237 9.0406 9.0406 9.3927 9.3927 9.4043 9.4043 10.1420 10.1420 10.1684 10.1684 11.2390 11.2390 11.2430 11.2430 12.1743 12.1743 12.1996 12.1996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2175-0.0000 ( 3241 PWs) bands (ev): -2.3558 -2.3558 -1.6347 -1.6347 0.4564 0.4564 0.5017 0.5017 4.9802 4.9802 5.0713 5.0713 6.8523 6.8523 7.4341 7.4341 7.5273 7.5273 7.9869 7.9869 8.4186 8.4186 8.5391 8.5391 8.7164 8.7164 9.1056 9.1056 9.4896 9.4896 9.6147 9.6147 9.7018 9.7018 9.9616 9.9616 11.4112 11.4112 11.9623 11.9623 12.3855 12.3855 12.5238 12.5238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2175 0.1204 ( 3253 PWs) bands (ev): -2.1778 -2.1778 -1.5853 -1.5853 0.0028 0.0028 0.3320 0.3320 5.3122 5.3122 5.7338 5.7338 6.7531 6.7531 7.2957 7.2957 7.7470 7.7470 7.9644 7.9644 8.4597 8.4597 8.5394 8.5394 8.7044 8.7044 8.9151 8.9151 9.4792 9.4792 9.5202 9.5202 9.9279 9.9279 10.0217 10.0217 11.2571 11.2571 11.6982 11.6982 12.1427 12.1427 12.5778 12.5778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2175-0.2408 ( 3248 PWs) bands (ev): -1.7638 -1.7638 -1.7636 -1.7636 -0.1254 -0.1254 -0.1248 -0.1248 6.1245 6.1245 6.1292 6.1292 6.7206 6.7206 6.7263 6.7263 8.0883 8.0883 8.1044 8.1044 8.3092 8.3092 8.3250 8.3250 9.1283 9.1283 9.1444 9.1444 9.2486 9.2486 9.2549 9.2549 10.0792 10.0792 10.0913 10.0913 11.2030 11.2030 11.2096 11.2096 12.1457 12.1457 12.1739 12.1739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 3250 PWs) bands (ev): -1.8362 -1.8362 -0.1036 -0.1036 1.2335 1.2335 1.5082 1.5082 4.7886 4.7886 6.1813 6.1813 6.2635 6.2635 6.4430 6.4430 6.9493 6.9493 6.9557 6.9557 7.7581 7.7581 8.1595 8.1595 8.4016 8.4016 8.7038 8.7038 9.3309 9.3309 9.4952 9.4952 9.6914 9.6914 10.0574 10.0574 10.6966 10.6966 10.9635 10.9635 11.9961 11.9961 12.1079 12.1079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1204 ( 3252 PWs) bands (ev): -1.6373 -1.6373 -0.4260 -0.4260 1.2704 1.2704 1.4962 1.4962 4.8718 4.8718 5.6144 5.6144 6.0058 6.0058 7.0033 7.0033 7.0477 7.0477 7.3767 7.3767 7.5269 7.5269 8.1788 8.1788 8.4160 8.4160 9.1758 9.1758 9.3043 9.3043 9.3492 9.3492 9.6027 9.6027 10.1067 10.1067 10.7348 10.7348 10.9542 10.9542 11.8007 11.8007 12.2992 12.2992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2408 ( 3266 PWs) bands (ev): -1.0944 -1.0944 -1.0938 -1.0938 1.4057 1.4057 1.4116 1.4116 5.0039 5.0039 5.0560 5.0560 6.3492 6.3492 6.4352 6.4352 7.5645 7.5645 7.6543 7.6543 7.8340 7.8340 7.9162 7.9162 8.8014 8.8014 8.8316 8.8316 9.3223 9.3223 9.3266 9.3266 10.0521 10.0521 10.0681 10.0681 10.9305 10.9305 10.9328 10.9328 11.4889 11.4889 11.5117 11.5117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1088-0.0000 ( 3247 PWs) bands (ev): -1.6949 -1.6949 -0.2859 -0.2859 1.2626 1.2626 1.4544 1.4544 4.9827 4.9827 5.7056 5.7056 6.0992 6.0992 6.6888 6.6888 6.8079 6.8079 7.4280 7.4280 7.8733 7.8733 8.0024 8.0024 8.1862 8.1862 8.3993 8.3993 9.3752 9.3752 9.4243 9.4243 9.7168 9.7168 10.0378 10.0378 10.8671 10.8671 11.1408 11.1408 12.0768 12.0768 12.3961 12.3961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1088 0.1204 ( 3257 PWs) bands (ev): -1.5058 -1.5058 -0.4730 -0.4730 1.1360 1.1360 1.4368 1.4368 4.8727 4.8727 5.6492 5.6492 6.0875 6.0875 6.4559 6.4559 7.0966 7.0966 7.5964 7.5964 7.8615 7.8615 8.0727 8.0727 8.1466 8.1466 9.1042 9.1042 9.3599 9.3599 9.4791 9.4791 9.6193 9.6193 10.1006 10.1006 10.8097 10.8097 11.1215 11.1215 11.8247 11.8247 12.4395 12.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1088-0.2408 ( 3260 PWs) bands (ev): -1.0070 -1.0070 -1.0064 -1.0064 1.2376 1.2376 1.2417 1.2417 5.0304 5.0304 5.0594 5.0594 6.3349 6.3349 6.3623 6.3623 7.5216 7.5216 7.5456 7.5456 7.8363 7.8363 7.8941 7.8941 8.9951 8.9951 9.0329 9.0329 9.3082 9.3082 9.3230 9.3230 10.0572 10.0572 10.0708 10.0708 10.9157 10.9157 10.9310 10.9310 11.7524 11.7524 11.7772 11.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2175-0.0000 ( 3266 PWs) bands (ev): -1.3008 -1.3008 -0.7606 -0.7606 1.3229 1.3229 1.3807 1.3807 5.3617 5.3617 5.4676 5.4676 6.0498 6.0498 6.5582 6.5582 6.7734 6.7734 6.9753 6.9753 7.6018 7.6018 7.6453 7.6453 8.5926 8.5926 8.8179 8.8179 9.3351 9.3351 9.4940 9.4940 9.7662 9.7662 9.9045 9.9045 11.2351 11.2351 11.2537 11.2537 12.1011 12.1011 12.3792 12.3792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2175 0.1204 ( 3253 PWs) bands (ev): -1.1513 -1.1513 -0.7232 -0.7232 1.0598 1.0598 1.2348 1.2348 5.0456 5.0456 5.4510 5.4510 6.1442 6.1442 6.4340 6.4340 6.8461 6.8461 7.4672 7.4672 7.7706 7.7706 7.9814 7.9814 8.4798 8.4798 8.7898 8.7898 9.4472 9.4472 9.6129 9.6129 9.8520 9.8520 10.0496 10.0496 11.0309 11.0309 11.1823 11.1823 12.2096 12.2096 12.4560 12.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2175-0.2408 ( 3258 PWs) bands (ev): -0.8357 -0.8357 -0.8355 -0.8355 0.9385 0.9385 0.9398 0.9398 5.2041 5.2041 5.2074 5.2074 5.9946 5.9946 6.0028 6.0028 7.6627 7.6627 7.6752 7.6752 7.8555 7.8555 7.8681 7.8681 9.0305 9.0305 9.0416 9.0416 9.4256 9.4256 9.4341 9.4341 10.0905 10.0905 10.0975 10.0975 10.8790 10.8790 10.8879 10.8879 12.3739 12.3739 12.3799 12.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3244 PWs) bands (ev): -0.5368 -0.5368 -0.5368 -0.5368 1.8630 1.8630 1.8630 1.8630 4.6869 4.6869 4.6869 4.6869 6.0372 6.0372 6.0372 6.0372 7.7109 7.7109 7.7109 7.7109 7.8648 7.8648 7.8648 7.8648 8.0178 8.0178 8.0178 8.0178 9.3768 9.3768 9.3768 9.3768 9.9866 9.9866 9.9867 9.9867 10.9162 10.9162 10.9162 10.9162 12.2456 12.2456 12.2456 12.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1204 ( 3242 PWs) bands (ev): -0.4361 -0.4361 -0.4352 -0.4352 1.6666 1.6666 1.6742 1.6742 4.4354 4.4354 4.4614 4.4614 6.4128 6.4128 6.4444 6.4444 7.4780 7.4780 7.5290 7.5290 7.7691 7.7691 7.7708 7.7708 8.6443 8.6443 8.6632 8.6632 9.2234 9.2234 9.2684 9.2684 9.8136 9.8136 9.8246 9.8246 10.9188 10.9188 10.9237 10.9237 11.7870 11.7870 11.8033 11.8033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2408 ( 3268 PWs) bands (ev): -0.3158 -0.3158 -0.3146 -0.3146 1.4517 1.4517 1.4618 1.4618 4.2860 4.2860 4.3242 4.3242 6.9416 6.9416 6.9901 6.9901 7.0337 7.0337 7.0741 7.0741 7.7681 7.7681 7.8011 7.8011 8.9381 8.9381 8.9394 8.9394 9.3718 9.3718 9.3795 9.3795 9.9256 9.9256 9.9567 9.9567 10.8825 10.8825 10.9074 10.9074 11.2352 11.2352 11.2695 11.2695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1088 0.0000 ( 3240 PWs) bands (ev): -0.4993 -0.4993 -0.4976 -0.4976 1.8205 1.8205 1.8243 1.8243 4.8253 4.8253 4.8450 4.8450 5.8175 5.8175 5.8408 5.8408 7.3103 7.3103 7.3134 7.3134 7.6430 7.6430 7.6874 7.6874 8.5568 8.5568 8.6046 8.6046 9.1999 9.1999 9.2198 9.2198 9.9503 9.9503 9.9678 9.9678 10.9895 10.9895 11.0102 11.0102 12.1461 12.1461 12.1612 12.1612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1088 0.1204 ( 3256 PWs) bands (ev): -0.4174 -0.4174 -0.3947 -0.3947 1.6217 1.6217 1.7561 1.7561 4.2517 4.2517 4.7358 4.7358 5.8847 5.8847 6.2442 6.2442 7.0672 7.0672 7.2137 7.2137 8.1351 8.1351 8.3024 8.3024 8.3382 8.3382 8.7499 8.7499 9.2514 9.2514 9.3650 9.3650 9.8400 9.8400 10.0018 10.0018 10.9175 10.9175 11.0194 11.0194 11.8146 11.8146 12.3754 12.3754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1088-0.2408 ( 3260 PWs) bands (ev): -0.2994 -0.2994 -0.2985 -0.2985 1.5230 1.5230 1.5310 1.5310 4.2562 4.2562 4.2818 4.2818 6.0818 6.0818 6.0874 6.0874 7.3493 7.3493 7.4206 7.4206 7.8827 7.8827 7.8912 7.8912 9.2008 9.2008 9.2385 9.2385 9.4738 9.4738 9.4770 9.4770 9.7907 9.7907 9.7951 9.7951 10.9126 10.9126 10.9309 10.9309 11.8305 11.8305 11.8420 11.8420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2175 0.0000 ( 3278 PWs) bands (ev): -0.4341 -0.4341 -0.4314 -0.4314 1.7516 1.7516 1.7572 1.7572 5.1113 5.1113 5.1455 5.1455 5.4769 5.4769 5.4982 5.4982 7.1940 7.1940 7.2570 7.2570 7.4120 7.4120 7.4185 7.4185 8.2530 8.2530 8.3463 8.3463 9.3738 9.3738 9.4116 9.4116 9.8712 9.8712 9.8982 9.8982 11.1629 11.1629 11.1671 11.1671 12.1024 12.1024 12.1225 12.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2175 0.1204 ( 3268 PWs) bands (ev): -0.3639 -0.3639 -0.3490 -0.3490 1.6676 1.6676 1.7522 1.7522 4.4604 4.4604 4.8485 4.8485 5.2463 5.2463 5.4233 5.4233 7.3282 7.3282 7.4177 7.4177 7.9981 7.9981 8.1439 8.1439 8.1841 8.1841 8.4872 8.4872 9.4768 9.4768 9.5356 9.5356 9.9610 9.9610 10.1251 10.1251 11.0668 11.0668 11.1252 11.1252 12.2263 12.2263 12.4296 12.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2175-0.2408 ( 3264 PWs) bands (ev): -0.2716 -0.2716 -0.2713 -0.2713 1.6443 1.6443 1.6471 1.6471 4.3537 4.3537 4.3583 4.3583 5.1338 5.1338 5.1420 5.1420 7.5817 7.5817 7.6160 7.6160 7.9587 7.9587 7.9665 7.9665 9.1242 9.1242 9.1412 9.1412 9.5289 9.5289 9.5325 9.5325 10.1637 10.1637 10.1695 10.1695 10.9547 10.9547 10.9647 10.9647 12.7645 12.7645 12.7811 12.7811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1088-0.1204 ( 3236 PWs) bands (ev): -3.6380 -3.6380 -2.1879 -2.1879 -0.6522 -0.6522 -0.0979 -0.0979 4.4148 4.4148 5.1110 5.1110 5.9840 5.9840 6.9938 6.9938 7.6962 7.6962 8.4951 8.4951 8.9245 8.9245 9.0402 9.0402 9.2535 9.2535 9.2866 9.2866 9.7371 9.7371 10.0113 10.0113 10.1045 10.1045 10.1900 10.1900 12.5013 12.5013 13.0556 13.0556 13.3850 13.3850 13.4894 13.4894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175-0.1204 ( 3243 PWs) bands (ev): -3.1244 -3.1244 -2.4484 -2.4484 -0.9829 -0.9829 -0.5762 -0.5762 4.4729 4.4729 5.0259 5.0259 6.7145 6.7145 7.8308 7.8308 8.0966 8.0966 8.4952 8.4952 8.8418 8.8418 9.1598 9.1598 9.2002 9.2002 9.2632 9.2632 9.4434 9.4434 9.6589 9.6589 10.1339 10.1339 10.1769 10.1769 12.3109 12.3109 12.7345 12.7345 14.1606 14.1606 14.2895 14.2895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1088-0.1204 ( 3236 PWs) bands (ev): -3.3831 -3.3831 -1.9573 -1.9573 -0.4220 -0.4220 0.1180 0.1180 4.6375 4.6375 5.3569 5.3569 6.1560 6.1560 7.1021 7.1021 7.7125 7.7125 8.4113 8.4113 8.7366 8.7366 8.9013 8.9013 9.1740 9.1740 9.3901 9.3901 9.6728 9.6728 9.7534 9.7534 10.0774 10.0774 10.2248 10.2248 11.8436 11.8436 12.6245 12.6245 13.0036 13.0036 13.2368 13.2368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2175-0.1204 ( 3241 PWs) bands (ev): -2.8808 -2.8808 -2.2234 -2.2234 -0.7292 -0.7292 -0.3397 -0.3397 4.7054 4.7054 5.2399 5.2399 6.8002 6.8002 7.7652 7.7652 8.1762 8.1762 8.4060 8.4060 8.5754 8.5754 9.0087 9.0087 9.1439 9.1439 9.3469 9.3469 9.5999 9.5999 9.6804 9.6804 10.0757 10.0757 10.1012 10.1012 12.2177 12.2177 12.5718 12.5718 12.8825 12.8825 13.4681 13.4681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1088-0.1204 ( 3248 PWs) bands (ev): -2.6393 -2.6393 -1.3072 -1.3072 0.2330 0.2330 0.7154 0.7154 5.2383 5.2383 5.9874 5.9874 6.3646 6.3646 7.1594 7.1594 7.3887 7.3887 7.7121 7.7121 8.0611 8.0611 8.4418 8.4418 8.8151 8.8151 9.2852 9.2852 9.4225 9.4225 9.5789 9.5789 9.8786 9.8786 10.1955 10.1955 10.8846 10.8846 11.5611 11.5611 12.3764 12.3764 12.6075 12.6075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2175-0.1204 ( 3253 PWs) bands (ev): -2.1778 -2.1778 -1.5853 -1.5853 0.0027 0.0027 0.3320 0.3320 5.3122 5.3122 5.7338 5.7338 6.7531 6.7531 7.2957 7.2957 7.7470 7.7470 7.9644 7.9644 8.4597 8.4597 8.5394 8.5394 8.7044 8.7044 8.9151 8.9151 9.4792 9.4792 9.5202 9.5202 9.9279 9.9279 10.0217 10.0217 11.2571 11.2571 11.6982 11.6982 12.1427 12.1427 12.5778 12.5778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1088-0.1204 ( 3257 PWs) bands (ev): -1.5058 -1.5058 -0.4730 -0.4730 1.1360 1.1360 1.4368 1.4368 4.8727 4.8727 5.6492 5.6492 6.0875 6.0875 6.4559 6.4559 7.0967 7.0967 7.5964 7.5964 7.8615 7.8615 8.0727 8.0727 8.1466 8.1466 9.1042 9.1042 9.3599 9.3599 9.4791 9.4791 9.6193 9.6193 10.1006 10.1006 10.8097 10.8097 11.1215 11.1215 11.8247 11.8247 12.4395 12.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2175-0.1204 ( 3253 PWs) bands (ev): -1.1513 -1.1513 -0.7232 -0.7232 1.0598 1.0598 1.2348 1.2348 5.0456 5.0456 5.4510 5.4510 6.1442 6.1442 6.4340 6.4340 6.8461 6.8461 7.4672 7.4672 7.7706 7.7706 7.9814 7.9814 8.4798 8.4798 8.7898 8.7898 9.4472 9.4472 9.6129 9.6129 9.8520 9.8520 10.0496 10.0496 11.0309 11.0309 11.1823 11.1823 12.2096 12.2096 12.4560 12.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1088-0.1204 ( 3256 PWs) bands (ev): -0.4174 -0.4174 -0.3947 -0.3947 1.6217 1.6217 1.7561 1.7561 4.2517 4.2517 4.7358 4.7358 5.8847 5.8847 6.2442 6.2442 7.0671 7.0671 7.2137 7.2137 8.1351 8.1351 8.3024 8.3024 8.3382 8.3382 8.7499 8.7499 9.2514 9.2514 9.3650 9.3650 9.8400 9.8400 10.0018 10.0018 10.9175 10.9175 11.0194 11.0194 11.8146 11.8146 12.3754 12.3754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2175-0.1204 ( 3268 PWs) bands (ev): -0.3639 -0.3639 -0.3490 -0.3490 1.6676 1.6676 1.7522 1.7522 4.4604 4.4604 4.8485 4.8485 5.2463 5.2463 5.4233 5.4233 7.3282 7.3282 7.4177 7.4177 7.9981 7.9981 8.1439 8.1439 8.1841 8.1841 8.4872 8.4872 9.4768 9.4768 9.5356 9.5356 9.9610 9.9610 10.1251 10.1251 11.0668 11.0668 11.1252 11.1252 12.2263 12.2263 12.4296 12.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4722 ev ! total energy = -204.41339329 Ry Harris-Foulkes estimate = -204.41339329 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.51695862 Ry hartree contribution = 29.73207728 Ry xc contribution = -107.91201084 Ry ewald contribution = -131.75041835 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 12 iterations Writing output data file FeAs2.save init_run : 1.57s CPU 1.63s WALL ( 1 calls) electrons : 48.87s CPU 50.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.47s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 42.21s CPU 43.12s WALL ( 12 calls) sum_band : 6.19s CPU 6.34s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.42s CPU 0.43s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 1375 calls) cegterg : 40.50s CPU 41.12s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.54s WALL ( 660 calls) addusdens : 0.19s CPU 0.20s WALL ( 12 calls) Called by *egterg: h_psi : 24.96s CPU 25.34s WALL ( 2538 calls) s_psi : 1.39s CPU 1.48s WALL ( 2538 calls) g_psi : 0.09s CPU 0.06s WALL ( 1823 calls) cdiaghg : 11.62s CPU 11.72s WALL ( 2483 calls) cegterg:over : 1.18s CPU 1.27s WALL ( 1823 calls) cegterg:upda : 1.00s CPU 0.99s WALL ( 1823 calls) cegterg:last : 0.40s CPU 0.38s WALL ( 669 calls) cdiaghg:chol : 0.77s CPU 0.69s WALL ( 2483 calls) cdiaghg:inve : 0.39s CPU 0.33s WALL ( 2483 calls) cdiaghg:para : 0.71s CPU 0.71s WALL ( 4966 calls) Called by h_psi: h_psi:vloc : 21.13s CPU 21.51s WALL ( 2538 calls) h_psi:vnl : 3.76s CPU 3.76s WALL ( 2538 calls) add_vuspsi : 1.87s CPU 1.82s WALL ( 2538 calls) General routines calbec : 2.38s CPU 2.47s WALL ( 3198 calls) fft : 0.05s CPU 0.06s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 23.65s CPU 23.98s WALL ( 396384 calls) interpolate : 0.02s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 10.06s CPU 10.14s WALL ( 396871 calls) PWSCF : 53.46s CPU 56.21s WALL This run was terminated on: 19:45: 8 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=