Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 86 49 13 7574 3265 467 Max 87 50 14 7585 3308 476 Sum 3103 1789 499 272801 118419 17003 bravais-lattice index = 14 lattice parameter (alat) = 11.8618 a.u. unit-cell volume = 2808.7949 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 11.861810 celldm(2)= 1.000000 celldm(3)= 1.943285 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 1.943285 ) 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 0.514593 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1715309), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1715309), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1715309), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1715309), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.1715309), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 272801 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 118419 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.03 Mb ( 842, 236) NL pseudopotentials 3.96 Mb ( 421, 616) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7576) G-vector shells 0.03 Mb ( 3671) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.13 Mb ( 842, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 4.44 Mb ( 616, 2, 236) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 195.93626, renormalised to 196.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 46.7 secs total energy = -1443.16962081 Ry Harris-Foulkes estimate = -1450.92539865 Ry estimated scf accuracy < 10.12211106 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.6 total cpu time spent up to now is 79.1 secs total energy = -1441.96715422 Ry Harris-Foulkes estimate = -1456.82116094 Ry estimated scf accuracy < 41.62720702 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.0 total cpu time spent up to now is 104.8 secs total energy = -1448.84057695 Ry Harris-Foulkes estimate = -1449.11450790 Ry estimated scf accuracy < 1.03809054 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 3.6 total cpu time spent up to now is 123.2 secs total energy = -1448.88495063 Ry Harris-Foulkes estimate = -1448.93909343 Ry estimated scf accuracy < 0.27766400 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 10.1 total cpu time spent up to now is 151.7 secs total energy = -1448.89061967 Ry Harris-Foulkes estimate = -1448.91482645 Ry estimated scf accuracy < 0.08670126 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 9.3 total cpu time spent up to now is 181.2 secs total energy = -1448.90127992 Ry Harris-Foulkes estimate = -1448.90461746 Ry estimated scf accuracy < 0.00807713 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.12E-06, avg # of iterations = 13.1 total cpu time spent up to now is 240.4 secs total energy = -1448.90427007 Ry Harris-Foulkes estimate = -1448.90589854 Ry estimated scf accuracy < 0.00520916 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.66E-06, avg # of iterations = 10.9 total cpu time spent up to now is 271.4 secs total energy = -1448.90497584 Ry Harris-Foulkes estimate = -1448.90511832 Ry estimated scf accuracy < 0.00049564 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 5.8 total cpu time spent up to now is 296.0 secs total energy = -1448.90503250 Ry Harris-Foulkes estimate = -1448.90510344 Ry estimated scf accuracy < 0.00024727 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.1 total cpu time spent up to now is 313.1 secs total energy = -1448.90504278 Ry Harris-Foulkes estimate = -1448.90505721 Ry estimated scf accuracy < 0.00004758 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 4.3 total cpu time spent up to now is 335.6 secs total energy = -1448.90505608 Ry Harris-Foulkes estimate = -1448.90505822 Ry estimated scf accuracy < 0.00000571 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 4.7 total cpu time spent up to now is 360.3 secs total energy = -1448.90505740 Ry Harris-Foulkes estimate = -1448.90505764 Ry estimated scf accuracy < 0.00000064 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 383.3 secs total energy = -1448.90505758 Ry Harris-Foulkes estimate = -1448.90505760 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.7 total cpu time spent up to now is 409.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14755 PWs) bands (ev): -31.5011 -31.5011 -31.4674 -31.4674 -31.4583 -31.4583 -31.4311 -31.4311 -31.4311 -31.4311 -31.4242 -31.4242 -31.4069 -31.4069 -31.4069 -31.4069 -31.3912 -31.3912 -31.3912 -31.3912 -31.3666 -31.3666 -31.3666 -31.3666 -13.0564 -13.0564 -12.9531 -12.9531 -12.9398 -12.9398 -12.9372 -12.9372 -12.9303 -12.9303 -12.9234 -12.9234 -12.9139 -12.9139 -12.8629 -12.8629 -12.8608 -12.8608 -12.8127 -12.8127 -12.8012 -12.8012 -12.7665 -12.7665 -12.6013 -12.6013 -12.5962 -12.5962 -12.5940 -12.5940 -12.5907 -12.5907 -12.5868 -12.5868 -12.5555 -12.5555 -12.5157 -12.5157 -12.4902 -12.4902 -12.4728 -12.4728 -12.4355 -12.4355 -12.4263 -12.4263 -12.3859 -12.3859 -12.3833 -12.3833 -12.3521 -12.3521 -12.2731 -12.2731 -12.2705 -12.2705 -12.2652 -12.2652 -12.2388 -12.2388 -12.1696 -12.1696 -12.1691 -12.1691 -12.1577 -12.1577 -12.1495 -12.1495 -12.1408 -12.1408 -12.1328 -12.1328 -6.9515 -6.9515 -6.9466 -6.9466 -6.9253 -6.9253 -6.9252 -6.9252 -6.5631 -6.5631 -6.5631 -6.5631 -6.4717 -6.4717 -6.4687 -6.4687 -6.3418 -6.3418 -6.3416 -6.3416 -5.1112 -5.1112 -5.0425 -5.0425 -4.1458 -4.1458 -4.1450 -4.1450 -4.0944 -4.0944 -4.0934 -4.0934 -3.3428 -3.3428 -3.2932 -3.2932 -3.1421 -3.1421 -3.1311 -3.1311 2.5708 2.5708 2.5772 2.5772 4.6212 4.6212 4.6386 4.6386 4.8650 4.8650 4.8863 4.8863 4.9855 4.9855 5.0095 5.0095 5.8654 5.8654 5.8713 5.8713 6.2725 6.2725 6.3000 6.3000 6.3086 6.3086 6.4232 6.4232 6.4309 6.4309 6.4557 6.4557 6.4652 6.4652 6.7583 6.7583 6.7606 6.7606 6.7617 6.7617 6.8244 6.8244 6.8305 6.8305 7.0024 7.0024 7.0024 7.0024 7.0050 7.0050 7.0060 7.0060 7.2260 7.2260 7.2263 7.2263 7.2708 7.2708 7.2876 7.2876 8.0664 8.0664 9.3546 9.3546 10.1168 10.1168 10.6924 10.6924 10.8913 10.8913 11.0423 11.0423 11.2061 11.2061 11.2522 11.2522 11.2538 11.2538 11.2909 11.2909 11.2924 11.2924 11.6046 11.6046 12.0063 12.0063 12.0105 12.0105 12.1562 12.1562 12.5876 12.5876 12.6091 12.6091 12.6177 12.6177 12.6426 12.6426 12.6531 12.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1715 ( 14798 PWs) bands (ev): -31.4961 -31.4961 -31.4824 -31.4824 -31.4432 -31.4432 -31.4293 -31.4293 -31.4271 -31.4271 -31.4271 -31.4271 -31.4165 -31.4165 -31.4165 -31.4165 -31.3815 -31.3815 -31.3815 -31.3815 -31.3707 -31.3707 -31.3707 -31.3707 -13.0182 -13.0182 -12.9528 -12.9528 -12.9413 -12.9413 -12.9367 -12.9367 -12.9259 -12.9259 -12.9159 -12.9159 -12.9073 -12.9073 -12.9044 -12.9044 -12.8770 -12.8770 -12.8761 -12.8761 -12.7619 -12.7619 -12.7608 -12.7608 -12.6157 -12.6157 -12.6103 -12.6103 -12.5828 -12.5828 -12.5731 -12.5731 -12.5582 -12.5582 -12.5526 -12.5526 -12.5291 -12.5291 -12.5231 -12.5231 -12.4703 -12.4703 -12.4465 -12.4465 -12.4268 -12.4268 -12.4160 -12.4160 -12.3181 -12.3181 -12.2832 -12.2832 -12.2746 -12.2746 -12.2666 -12.2666 -12.2556 -12.2556 -12.2434 -12.2434 -12.1978 -12.1978 -12.1799 -12.1799 -12.1677 -12.1677 -12.1583 -12.1583 -12.1428 -12.1428 -12.1418 -12.1418 -6.9502 -6.9502 -6.9479 -6.9479 -6.9253 -6.9253 -6.9252 -6.9252 -6.5632 -6.5632 -6.5631 -6.5631 -6.4709 -6.4709 -6.4696 -6.4696 -6.3418 -6.3418 -6.3417 -6.3417 -5.0944 -5.0944 -5.0601 -5.0601 -4.1456 -4.1456 -4.1452 -4.1452 -4.0941 -4.0941 -4.0936 -4.0936 -3.3300 -3.3300 -3.3052 -3.3052 -3.1394 -3.1394 -3.1339 -3.1339 2.5723 2.5723 2.5756 2.5756 4.6256 4.6256 4.6343 4.6343 4.8945 4.8945 4.9163 4.9163 4.9546 4.9546 4.9779 4.9779 5.8669 5.8669 5.8699 5.8699 6.3248 6.3248 6.3318 6.3318 6.3621 6.3621 6.3795 6.3795 6.3838 6.3838 6.5150 6.5150 6.5202 6.5202 6.5925 6.5925 6.6255 6.6255 6.6306 6.6306 6.9413 6.9413 6.9418 6.9418 6.9897 6.9897 6.9900 6.9900 7.0520 7.0520 7.0554 7.0554 7.1737 7.1737 7.1755 7.1755 7.2749 7.2749 7.2833 7.2833 8.3861 8.3861 8.9991 8.9991 10.2036 10.2036 10.4253 10.4253 11.0478 11.0478 11.1117 11.1117 11.2613 11.2613 11.2623 11.2623 11.2798 11.2798 11.2823 11.2823 11.2989 11.2989 11.8279 11.8279 12.0495 12.0495 12.1020 12.1021 12.1066 12.1066 12.3642 12.3642 12.3701 12.3701 12.6176 12.6176 12.6381 12.6382 12.6912 12.6920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.1479 6.1479 6.1919 6.1919 6.2663 6.2663 6.3622 6.3622 6.4029 6.4029 6.5251 6.5251 6.5645 6.5645 6.7476 6.7476 6.7531 6.7531 6.8143 6.8143 6.8268 6.8268 6.8840 6.8840 7.0389 7.0389 7.1238 7.1238 7.1470 7.1470 7.1529 7.1529 7.1730 7.1730 7.2166 7.2166 7.2521 7.2521 8.6299 8.6299 9.1986 9.1986 10.2222 10.2222 10.3624 10.3624 10.5858 10.5858 10.9140 10.9140 10.9363 10.9363 11.0198 11.0198 11.2941 11.2941 11.4557 11.4557 11.4914 11.4914 11.6079 11.6079 11.6550 11.6550 12.0395 12.0395 12.1278 12.1278 12.2105 12.2105 12.3438 12.3438 12.4017 12.4017 12.4689 12.4691 12.4939 12.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-12.2961 -12.2794 -12.2794 -12.2662 -12.2662 -12.2589 -12.2589 -12.2099 -12.2099 -12.1991 -12.1991 -12.1854 -12.1854 -12.1805 -12.1805 -12.1744 -12.1744 -12.1653 -12.1653 -6.9470 -6.9470 -6.9458 -6.9458 -6.9258 -6.9258 -6.9257 -6.9257 -6.5650 -6.5650 -6.5648 -6.5648 -6.4687 -6.4687 -6.4680 -6.4680 -6.3427 -6.3427 -6.3426 -6.3426 -5.0191 -5.0191 -4.9981 -4.9981 -4.1872 -4.1872 -4.1817 -4.1817 -4.1264 -4.1264 -4.1232 -4.1232 -3.3016 -3.3016 -3.2876 -3.2876 -3.1569 -3.1569 -3.1543 -3.1543 2.5924 2.5924 2.5957 2.5957 4.7473 4.7473 4.7737 4.7737 4.8254 4.8254 4.8629 4.8629 5.0685 5.0685 5.1003 5.1003 5.9920 5.9920 6.0983 6.0983 6.1506 6.1506 6.1818 6.1818 6.1955 6.1955 6.2089 6.2089 6.3078 6.3078 6.3181 6.3181 6.5932 6.5932 6.5993 6.5993 6.7060 6.7060 6.7394 6.7394 6.8667 6.8667 6.8737 6.8737 6.9181 6.9181 6.9905 6.9905 7.0744 7.0744 7.1219 7.1219 7.1702 7.1702 7.1799 7.1799 7.2365 7.2365 7.2545 7.2545 8.7890 8.7890 9.0824 9.0824 10.1635 10.1635 10.2335 10.2335 10.6821 10.6821 10.8824 10.8824 10.9958 10.9958 11.0531 11.0531 11.2223 11.2223 11.4236 11.4236 11.5000 11.5000 11.5747 11.5747 11.7385 11.7385 11.9666 11.9666 12.0992 12.0992 12.1624 12.1624 12.3916 12.3916 12.4080 12.4080 12.4701 12.4701 12.5533 12.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-4.9254 -4.9254 -4.2546 -4.2546 -4.2266 -4.2266 -4.1529 -4.1529 -4.1454 -4.1454 -3.2585 -3.2585 -3.2572 -3.2572 -3.1914 -3.1914 -3.1855 -3.1855 2.6159 2.6159 2.6198 2.6198 4.6650 4.6650 4.7397 4.7397 4.9723 4.9723 5.2226 5.2226 5.2392 5.2392 5.2755 5.2755 5.7229 5.7229 5.9002 5.9002 5.9430 5.9430 5.9830 5.9830 5.9988 5.9988 6.2377 6.2377 6.3142 6.3142 6.4313 6.4313 6.5852 6.5852 6.6849 6.6849 6.7190 6.7190 6.7833 6.7833 6.7934 6.7934 6.8586 6.8586 6.8875 6.8875 7.0744 7.0744 7.0864 7.0864 7.1343 7.1343 7.1356 7.1356 7.2447 7.2447 7.2863 7.2863 7.2879 7.2879 9.0091 9.0091 9.1477 9.1477 10.0549 10.0549 10.2326 10.2326 10.3410 10.3410 10.5802 10.5802 10.7552 10.7552 11.0662 11.0662 11.1880 11.1880 11.2689 11.2689 11.3087 11.3087 11.5309 11.5309 11.8122 11.8122 11.8331 11.8331 12.1490 12.1490 12.2012 12.2012 12.2170 12.2170 12.2260 12.2260 12.3897 12.3897 12.4014 12.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1715 ( 14834 PWs) bands (ev): -31.4725 -31.4725 -31.4598 -31.4598 -31.4503 -31.4503 -31.4386 -31.4386 -31.4279 -31.4279 -31.4222 -31.4222 -31.4172 -31.4172 -31.4093 -31.4093 -31.4022 -31.4022 -31.3903 -31.3903 -31.3820 -31.3820 -31.3712 -31.3712 -12.9707 -12.9707 -12.9625 -12.9625 -12.9355 -12.9355 -12.9190 -12.9190 -12.9059 -12.9059 -12.9017 -12.9017 -12.8886 -12.8886 -12.8726 -12.8726 -12.8221 -12.8221 -12.8098 -12.8098 -12.7840 -12.7840 -12.7719 -12.7719 -12.6070 -12.6070 -12.6005 -12.6005 -12.5717 -12.5717 -12.5593 -12.5593 -12.5440 -12.5440 -12.5317 -12.5317 -12.5015 -12.5015 -12.4861 -12.4861 -12.4323 -12.4323 -12.4272 -12.4272 -12.4116 -12.4116 -12.3916 -12.3916 -12.3791 -12.3791 -12.3431 -12.3431 -12.3373 -12.3373 -12.3214 -12.3214 -12.2817 -12.2817 -12.2704 -12.2704 -12.2266 -12.2266 -12.2222 -12.2222 -12.2092 -12.2092 -12.1985 -12.1985 -12.1914 -12.1914 -12.1756 -12.1756 -6.9440 -6.9440 -6.9437 -6.9437 -6.9264 -6.9264 -6.9262 -6.9262 -6.5666 -6.5666 -6.5665 -6.5665 -6.4668 -6.4668 -6.4666 -6.4666 -6.3436 -6.3436 -6.3435 -6.3435 -4.9315 -4.9315 -4.9274 -4.9274 -4.2474 -4.2474 -4.2334 -4.2334 -4.1513 -4.1513 -4.1476 -4.1476 -3.2582 -3.2582 -3.2575 -3.2575 -3.1899 -3.1899 -3.1869 -3.1869 2.6170 2.6170 2.6190 2.6190 4.6721 4.6721 4.7041 4.7041 5.0592 5.0592 5.1974 5.1974 5.2290 5.2290 5.2448 5.2448 5.7676 5.7676 5.8722 5.8722 5.9245 5.9245 5.9705 5.9705 6.0452 6.0452 6.1535 6.1535 6.3701 6.3701 6.4174 6.4174 6.6051 6.6051 6.6601 6.6601 6.6979 6.6979 6.7384 6.7384 6.8314 6.8314 6.8580 6.8580 6.9924 6.9924 7.0736 7.0736 7.0804 7.0804 7.1035 7.1035 7.1701 7.1701 7.2383 7.2383 7.2516 7.2516 7.2778 7.2778 9.0352 9.0352 9.1029 9.1029 10.1292 10.1292 10.2164 10.2164 10.4619 10.4619 10.7094 10.7094 10.7459 10.7459 10.8934 10.8934 11.0428 11.0428 11.0450 11.0450 11.3140 11.3140 11.4464 11.4464 11.8791 11.8791 11.9108 11.9108 12.1886 12.1886 12.2679 12.2679 12.2710 12.2710 12.2807 12.2807 12.3291 12.3291 12.6000 12.6001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 14795 PWs) bands (ev): -31.4774 -31.4774 -31.4543 -31.4543 -31.4468 -31.4468 -31.4357 -31.4357 -31.4322 -31.4322 -31.4268 -31.4268 -31.4135 -31.4135 -31.4076 -31.4076 -31.4047 -31.4047 -31.3920 -31.3920 -31.3856 -31.3856 -31.3671 -31.3671 -12.9995 -12.9995 -12.9654 -12.9654 -12.9319 -12.9319 -12.9186 -12.9186 -12.8971 -12.8971 -12.8923 -12.8923 -12.8631 -12.8631 -12.8564 -12.8564 -12.8334 -12.8334 -12.8279 -12.8279 -12.7862 -12.7862 -12.7611 -12.7611 -12.6112 -12.6112 -12.6033 -12.6033 -12.5921 -12.5921 -12.5462 -12.5462 -12.5179 -12.5179 -12.5071 -12.5071 -12.4893 -12.4893 -12.4789 -12.4789 -12.4643 -12.4643 -12.4372 -12.4372 -12.4275 -12.4275 -12.3938 -12.3938 -12.3796 -12.3796 -12.3557 -12.3557 -12.3301 -12.3301 -12.3184 -12.3184 -12.3111 -12.3111 -12.2898 -12.2898 -12.2400 -12.2400 -12.2368 -12.2368 -12.2123 -12.2123 -12.1714 -12.1714 -12.1636 -12.1636 -12.1534 -12.1534 -6.9443 -6.9443 -6.9434 -6.9434 -6.9264 -6.9264 -6.9260 -6.9260 -6.5667 -6.5667 -6.5662 -6.5662 -6.4670 -6.4670 -6.4665 -6.4665 -6.3436 -6.3436 -6.3435 -6.3435 -4.9367 -4.9367 -4.9266 -4.9266 -4.2326 -4.2326 -4.2153 -4.2153 -4.1682 -4.1682 -4.1587 -4.1587 -3.2593 -3.2593 -3.2523 -3.2523 -3.1913 -3.1913 -3.1907 -3.1907 2.6020 2.6020 2.6393 2.6393 4.7192 4.7192 4.8419 4.8419 4.9698 4.9698 5.0398 5.0398 5.0745 5.0745 5.2368 5.2368 5.9071 5.9071 5.9188 5.9188 5.9568 5.9568 6.0936 6.0936 6.1449 6.1449 6.2499 6.2499 6.2838 6.2838 6.2982 6.2982 6.3809 6.3809 6.6624 6.6624 6.6855 6.6855 6.7750 6.7750 6.9076 6.9076 6.9634 6.9634 7.0022 7.0022 7.0025 7.0025 7.0636 7.0636 7.0885 7.0885 7.1629 7.1629 7.1708 7.1708 7.3071 7.3071 7.3331 7.3331 8.9845 8.9845 9.0863 9.0863 10.0834 10.0834 10.2540 10.2540 10.4240 10.4240 10.4888 10.4888 10.7486 10.7486 11.1497 11.1497 11.2081 11.2081 11.2520 11.2520 11.5056 11.5056 11.5559 11.5559 11.6242 11.6242 11.8397 11.8397 11.9070 11.9070 11.9365 11.9365 12.1126 12.1126 12.1934 12.1935 12.3184 12.3184 12.7227 12.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1715 ( 14795 PWs) bands (ev): -31.4727 -31.4727 -31.4600 -31.4600 -31.4499 -31.4499 -31.4382 -31.4382 -31.4282 -31.4282 -31.4223 -31.4223 -31.4174 -31.4174 -31.4094 -31.4094 -31.4019 -31.4019 -31.3900 -31.3900 -31.3821 -31.3821 -31.3712 -31.3712 -12.9717 -12.9717 -12.9474 -12.9474 -12.9287 -12.9287 -12.9151 -12.9151 -12.9023 -12.9023 -12.8957 -12.8957 -12.8880 -12.8880 -12.8722 -12.8722 -12.8452 -12.8452 -12.8390 -12.8390 -12.7768 -12.7768 -12.7660 -12.7660 -12.6051 -12.6051 -12.5979 -12.5979 -12.5872 -12.5872 -12.5601 -12.5601 -12.5490 -12.5490 -12.5274 -12.5274 -12.5021 -12.5021 -12.4893 -12.4893 -12.4330 -12.4330 -12.4243 -12.4243 -12.4143 -12.4143 -12.4012 -12.4012 -12.3595 -12.3595 -12.3447 -12.3447 -12.3176 -12.3176 -12.3069 -12.3069 -12.2802 -12.2802 -12.2674 -12.2674 -12.2330 -12.2330 -12.2301 -12.2301 -12.2151 -12.2151 -12.2031 -12.2031 -12.1897 -12.1897 -12.1776 -12.1776 -6.9441 -6.9441 -6.9436 -6.9436 -6.9263 -6.9263 -6.9261 -6.9261 -6.5666 -6.5666 -6.5663 -6.5663 -6.4668 -6.4668 -6.4666 -6.4666 -6.3436 -6.3436 -6.3435 -6.3435 -4.9341 -4.9341 -4.9291 -4.9291 -4.2281 -4.2281 -4.2194 -4.2194 -4.1660 -4.1660 -4.1612 -4.1612 -3.2575 -3.2575 -3.2540 -3.2540 -3.1912 -3.1912 -3.1908 -3.1908 2.6112 2.6112 2.6298 2.6298 4.7474 4.7474 4.8084 4.8084 4.9991 4.9991 5.0316 5.0316 5.0986 5.0986 5.1813 5.1813 5.9171 5.9171 5.9325 5.9325 6.0188 6.0188 6.0777 6.0777 6.1115 6.1115 6.1539 6.1539 6.3015 6.3015 6.3072 6.3072 6.4595 6.4595 6.6003 6.6003 6.7130 6.7130 6.7575 6.7575 6.9512 6.9512 6.9571 6.9571 6.9859 6.9859 7.0271 7.0271 7.0697 7.0697 7.1067 7.1067 7.1312 7.1312 7.1564 7.1564 7.3115 7.3115 7.3255 7.3255 9.0092 9.0092 9.0611 9.0611 10.1244 10.1244 10.2236 10.2236 10.5540 10.5540 10.6052 10.6052 10.8231 10.8231 10.8883 10.8883 10.9172 10.9172 11.0931 11.0931 11.5373 11.5373 11.6342 11.6342 11.7244 11.7244 11.7314 11.7314 11.9485 11.9485 12.1530 12.1530 12.1568 12.1568 12.2896 12.2896 12.5399 12.5399 12.5928 12.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.1715 ( 14795 PWs) bands (ev): -31.4727 -31.4727 -31.4600 -31.4600 -31.4499 -31.4499 -31.4382 -31.4382 -31.4282 -31.4282 -31.4223 -31.4223 -31.4174 -31.4174 -31.4094 -31.4094 -31.4019 -31.4019 -31.3900 -31.3900 -31.3821 -31.3821 -31.3712 -31.3712 -12.9717 -12.9717 -12.9474 -12.9474 -12.9287 -12.9287 -12.9150 -12.9150 -12.9023 -12.9023 -12.8957 -12.8957 -12.8880 -12.8880 -12.8722 -12.8722 -12.8452 -12.8452 -12.8390 -12.8390 -12.7768 -12.7768 -12.7660 -12.7660 -12.6051 -12.6051 -12.5979 -12.5979 -12.5872 -12.5872 -12.5601 -12.5601 -12.5490 -12.5490 -12.5274 -12.5274 -12.5021 -12.5021 -12.4894 -12.4894 -12.4329 -12.4329 -12.4243 -12.4243 -12.4144 -12.4144 -12.4012 -12.4012 -12.3595 -12.3595 -12.3447 -12.3447 -12.3176 -12.3176 -12.3069 -12.3069 -12.2802 -12.2802 -12.2674 -12.2674 -12.2330 -12.2330 -12.2301 -12.2301 -12.2152 -12.2152 -12.2031 -12.2031 -12.1897 -12.1897 -12.1776 -12.1776 -6.9441 -6.9441 -6.9436 -6.9436 -6.9263 -6.9263 -6.9261 -6.9261 -6.5666 -6.5666 -6.5663 -6.5663 -6.4668 -6.4668 -6.4666 -6.4666 -6.3436 -6.3436 -6.3435 -6.3435 -4.9341 -4.9341 -4.9291 -4.9291 -4.2281 -4.2281 -4.2194 -4.2194 -4.1660 -4.1660 -4.1612 -4.1612 -3.2575 -3.2575 -3.2540 -3.2540 -3.1912 -3.1912 -3.1908 -3.1908 2.6112 2.6112 2.6298 2.6298 4.7474 4.7474 4.8084 4.8084 4.9991 4.9991 5.0316 5.0316 5.0986 5.0986 5.1813 5.1813 5.9171 5.9171 5.9325 5.9325 6.0188 6.0188 6.0778 6.0778 6.1115 6.1115 6.1539 6.1539 6.3015 6.3015 6.3072 6.3072 6.4595 6.4595 6.6003 6.6003 6.7130 6.7130 6.7575 6.7575 6.9512 6.9512 6.9571 6.9571 6.9859 6.9859 7.0271 7.0271 7.0697 7.0697 7.1067 7.1067 7.1312 7.1312 7.1564 7.1564 7.3115 7.3115 7.3255 7.3255 9.0092 9.0092 9.0611 9.0611 10.1244 10.1244 10.2236 10.2236 10.5540 10.5540 10.6052 10.6052 10.8231 10.8231 10.8883 10.8883 10.9172 10.9172 11.0932 11.0932 11.5373 11.5373 11.6343 11.6343 11.7244 11.7244 11.7314 11.7314 11.9485 11.9485 12.1530 12.1530 12.1567 12.1568 12.2896 12.2897 12.5399 12.5399 12.5928 12.5928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7341 ev ! total energy = -1448.90505760 Ry Harris-Foulkes estimate = -1448.90505760 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -625.03671187 Ry hartree contribution = 405.68093159 Ry xc contribution = -291.17101520 Ry ewald contribution = -938.37826212 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ca6GaN5.save init_run : 11.66s CPU 8.35s WALL ( 1 calls) electrons : 492.43s CPU 398.81s WALL ( 1 calls) Called by init_run: wfcinit : 9.02s CPU 6.69s WALL ( 1 calls) potinit : 0.31s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 399.30s CPU 348.16s WALL ( 14 calls) sum_band : 78.04s CPU 41.61s WALL ( 14 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 15 calls) v_h : 0.03s CPU 0.01s WALL ( 15 calls) v_xc : 0.39s CPU 0.21s WALL ( 15 calls) newd : 14.71s CPU 8.72s WALL ( 15 calls) mix_rho : 0.32s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.73s WALL ( 261 calls) cegterg : 381.80s CPU 339.03s WALL ( 126 calls) Called by sum_band: sum_band:bec : 8.46s CPU 4.31s WALL ( 126 calls) addusdens : 7.18s CPU 4.80s WALL ( 14 calls) Called by *egterg: h_psi : 176.76s CPU 132.06s WALL ( 969 calls) s_psi : 22.97s CPU 22.96s WALL ( 969 calls) g_psi : 0.30s CPU 0.35s WALL ( 834 calls) cdiaghg : 140.49s CPU 142.43s WALL ( 960 calls) cegterg:over : 17.26s CPU 17.16s WALL ( 834 calls) cegterg:upda : 14.82s CPU 15.23s WALL ( 834 calls) cegterg:last : 4.86s CPU 4.94s WALL ( 126 calls) cdiaghg:chol : 9.48s CPU 9.76s WALL ( 960 calls) cdiaghg:inve : 7.27s CPU 7.39s WALL ( 960 calls) cdiaghg:para : 14.82s CPU 14.71s WALL ( 1920 calls) Called by h_psi: h_psi:vloc : 136.22s CPU 91.61s WALL ( 969 calls) h_psi:vnl : 39.49s CPU 39.62s WALL ( 969 calls) add_vuspsi : 20.56s CPU 20.64s WALL ( 969 calls) General routines calbec : 37.10s CPU 28.24s WALL ( 1095 calls) fft : 1.37s CPU 0.71s WALL ( 449 calls) ffts : 0.14s CPU 0.07s WALL ( 116 calls) fftw : 165.62s CPU 104.58s WALL ( 404220 calls) interpolate : 0.34s CPU 0.18s WALL ( 116 calls) Parallel routines fft_scatter : 49.89s CPU 36.21s WALL ( 404785 calls) PWSCF : 8m31.06s CPU 6m57.98s WALL This run was terminated on: 0:33:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=