Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:53 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 68 43 12 2269 1129 172 Max 71 44 13 2270 1148 177 Sum 2479 1555 439 81691 40977 6255 bravais-lattice index = 14 lattice parameter (alat) = 10.6203 a.u. unit-cell volume = 858.3269 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.620260 celldm(2)= 1.000000 celldm(3)= 0.827402 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 0.827402 ) 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 1.208602 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2417204), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4834409), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2417204), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4834409), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2417204), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4834409), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2417204), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4834409), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2417204), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4834409), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2417204), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4834409), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2417204), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4834409), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 81691 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 40977 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 304, 76) NL pseudopotentials 0.39 Mb ( 152, 166) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2269) G-vector shells 0.01 Mb ( 1096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 304, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 166, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.96163, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 40.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 7.4 secs total energy = -421.88566819 Ry Harris-Foulkes estimate = -422.64315239 Ry estimated scf accuracy < 1.01424135 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 3.7 total cpu time spent up to now is 11.7 secs total energy = -422.16699222 Ry Harris-Foulkes estimate = -422.58833968 Ry estimated scf accuracy < 0.83785555 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -422.34122151 Ry Harris-Foulkes estimate = -422.34175498 Ry estimated scf accuracy < 0.00405764 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 9.8 total cpu time spent up to now is 22.6 secs total energy = -422.34290799 Ry Harris-Foulkes estimate = -422.34303587 Ry estimated scf accuracy < 0.00028223 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 2.8 total cpu time spent up to now is 26.2 secs total energy = -422.34296091 Ry Harris-Foulkes estimate = -422.34296295 Ry estimated scf accuracy < 0.00001865 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -422.34296423 Ry Harris-Foulkes estimate = -422.34296313 Ry estimated scf accuracy < 0.00000166 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 33.0 secs total energy = -422.34296449 Ry Harris-Foulkes estimate = -422.34296452 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5113 PWs) bands (ev): -24.2289 -24.2289 -24.1672 -24.1672 -20.0811 -20.0811 -18.8920 -18.8920 -18.8826 -18.8826 -18.8406 -18.8406 -18.2585 -18.2585 -18.2585 -18.2585 -8.0000 -8.0000 -7.8158 -7.8158 -7.7595 -7.7595 -7.7249 -7.7249 -7.5557 -7.5557 -7.5437 -7.5437 -5.0790 -5.0790 -2.3172 -2.3172 -2.1540 -2.1540 -2.1245 -2.1245 -0.9967 -0.9967 -0.5273 -0.5273 -0.5130 -0.5130 0.2519 0.2519 0.2585 0.2585 0.4137 0.4137 0.4259 0.4259 0.6782 0.6782 0.9095 0.9095 0.9531 0.9531 1.1375 1.1375 1.4086 1.4086 1.4402 1.4402 1.4528 1.4528 8.1331 8.1331 11.9416 11.9416 12.2283 12.2283 12.5899 12.5899 12.5924 12.5924 12.9086 12.9086 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 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 0.2417 ( 5126 PWs) bands (ev): -24.2228 -24.2228 -24.1699 -24.1699 -20.0594 -20.0594 -18.8827 -18.8827 -18.8699 -18.8699 -18.8656 -18.8656 -18.2757 -18.2757 -18.2757 -18.2757 -7.9927 -7.9927 -7.8391 -7.8391 -7.7549 -7.7549 -7.7103 -7.7103 -7.5760 -7.5760 -7.5750 -7.5750 -5.0345 -5.0345 -2.3226 -2.3226 -2.1438 -2.1438 -2.1134 -2.1134 -0.8212 -0.8212 -0.5980 -0.5980 -0.5857 -0.5857 0.1660 0.1660 0.1672 0.1672 0.6164 0.6164 0.6172 0.6172 0.7150 0.7150 0.8447 0.8447 0.9167 0.9167 0.9402 0.9402 1.3749 1.3749 1.4537 1.4537 1.4738 1.4738 8.5508 8.5508 11.6096 11.6096 12.1103 12.1104 12.1293 12.1293 12.7189 12.7189 12.7780 12.7781 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 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 0.4834 ( 5084 PWs) bands (ev): -24.2106 -24.2106 -24.1765 -24.1765 -20.0212 -20.0212 -18.9411 -18.9411 -18.8441 -18.8441 -18.8358 -18.8358 -18.3059 -18.3059 -18.3059 -18.3059 -7.9764 -7.9764 -7.8813 -7.8813 -7.7404 -7.7404 -7.6859 -7.6859 -7.6263 -7.6263 -7.6157 -7.6157 -4.9586 -4.9586 -2.3159 -2.3159 -2.1273 -2.1273 -2.0960 -2.0960 -0.7099 -0.7099 -0.7018 -0.7018 -0.4233 -0.4233 0.1493 0.1493 0.1538 0.1538 0.2916 0.2916 0.7755 0.7755 0.7888 0.7888 0.8063 0.8063 0.9532 0.9532 0.9547 0.9547 1.2979 1.2979 1.4493 1.4493 1.4735 1.4735 9.3586 9.3586 11.3904 11.3904 11.8485 11.8486 11.8706 11.8707 12.4669 12.4675 12.8041 12.8042 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 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 0.2309-0.0000 ( 5121 PWs) bands (ev): -24.2220 -24.2220 -24.1710 -24.1710 -20.0808 -20.0808 -18.9027 -18.9027 -18.8887 -18.8887 -18.8281 -18.8281 -18.2729 -18.2729 -18.2565 -18.2565 -7.9744 -7.9744 -7.8329 -7.8329 -7.7259 -7.7259 -7.6970 -7.6970 -7.5532 -7.5532 -7.5449 -7.5449 -5.0235 -5.0235 -2.2382 -2.2382 -2.1477 -2.1477 -2.1156 -2.1156 -0.9619 -0.9619 -0.5809 -0.5809 -0.4787 -0.4787 0.1605 0.1605 0.2382 0.2382 0.3861 0.3861 0.4462 0.4462 0.6000 0.6000 0.7290 0.7290 0.9009 0.9009 1.1419 1.1419 1.3479 1.3479 1.3731 1.3731 1.4390 1.4390 8.5391 8.5391 11.8885 11.8885 12.0920 12.0920 12.6270 12.6270 12.6920 12.6920 13.1740 13.1742 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 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 0.2309 0.2417 ( 5123 PWs) bands (ev): -24.2168 -24.2168 -24.1730 -24.1730 -20.0561 -20.0561 -18.8877 -18.8877 -18.8729 -18.8729 -18.8644 -18.8644 -18.2918 -18.2918 -18.2734 -18.2734 -7.9694 -7.9694 -7.8502 -7.8502 -7.7278 -7.7278 -7.6818 -7.6818 -7.5855 -7.5855 -7.5490 -7.5490 -4.9859 -4.9859 -2.2393 -2.2393 -2.1658 -2.1658 -2.1087 -2.1087 -0.7887 -0.7887 -0.6707 -0.6707 -0.5263 -0.5263 0.0628 0.0628 0.1740 0.1740 0.5831 0.5831 0.6030 0.6030 0.6392 0.6392 0.7271 0.7271 0.8787 0.8787 0.9242 0.9242 1.3205 1.3205 1.3805 1.3805 1.4638 1.4638 8.8968 8.8968 11.6118 11.6118 12.2461 12.2461 12.3447 12.3448 12.6360 12.6360 12.9561 12.9562 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 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 0.2309 0.4834 ( 5102 PWs) bands (ev): -24.2065 -24.2065 -24.1780 -24.1780 -20.0127 -20.0127 -18.9330 -18.9330 -18.8583 -18.8583 -18.8413 -18.8413 -18.3226 -18.3226 -18.3051 -18.3051 -7.9568 -7.9568 -7.8819 -7.8819 -7.7185 -7.7185 -7.6712 -7.6712 -7.6140 -7.6140 -7.5795 -7.5795 -4.9205 -4.9205 -2.2506 -2.2506 -2.1712 -2.1712 -2.1012 -2.1012 -0.7901 -0.7901 -0.6519 -0.6519 -0.3833 -0.3833 0.0631 0.0631 0.1534 0.1534 0.3411 0.3411 0.6939 0.6939 0.7056 0.7056 0.7760 0.7760 0.8874 0.8874 0.9367 0.9367 1.2434 1.2434 1.3777 1.3777 1.4607 1.4607 9.5710 9.5710 11.6386 11.6386 11.9808 11.9808 12.0926 12.0926 12.4679 12.4679 12.6193 12.6193 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 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 0.4619-0.0000 ( 5102 PWs) bands (ev): -24.2072 -24.2072 -24.1809 -24.1809 -20.0802 -20.0802 -18.9246 -18.9246 -18.8949 -18.8949 -18.8048 -18.8048 -18.2983 -18.2983 -18.2535 -18.2535 -7.9271 -7.9271 -7.8571 -7.8571 -7.6940 -7.6940 -7.6277 -7.6277 -7.5638 -7.5638 -7.5416 -7.5416 -4.9298 -4.9298 -2.2304 -2.2304 -2.0997 -2.0997 -1.9834 -1.9834 -0.9294 -0.9294 -0.6485 -0.6485 -0.3944 -0.3944 -0.0124 -0.0124 0.2279 0.2279 0.3044 0.3044 0.3938 0.3938 0.4097 0.4097 0.5230 0.5230 0.8567 0.8567 1.1509 1.1509 1.2446 1.2446 1.2721 1.2721 1.4330 1.4330 9.4093 9.4093 11.1854 11.1854 12.2533 12.2533 12.8279 12.8279 12.9257 12.9257 13.4497 13.4497 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 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 0.4619 0.2417 ( 5118 PWs) bands (ev): -24.2040 -24.2040 -24.1811 -24.1811 -20.0506 -20.0506 -18.9131 -18.9131 -18.8775 -18.8775 -18.8437 -18.8437 -18.3176 -18.3176 -18.2717 -18.2717 -7.9267 -7.9267 -7.8660 -7.8660 -7.6983 -7.6983 -7.6219 -7.6219 -7.5758 -7.5758 -7.5380 -7.5380 -4.9018 -4.9018 -2.2651 -2.2651 -2.0992 -2.0992 -2.0211 -2.0211 -0.8024 -0.8024 -0.6647 -0.6647 -0.4485 -0.4485 -0.1148 -0.1148 0.1700 0.1700 0.4008 0.4008 0.4571 0.4571 0.5514 0.5514 0.6327 0.6327 0.8541 0.8541 0.9423 0.9423 1.2241 1.2241 1.2819 1.2819 1.4521 1.4521 9.6088 9.6088 11.3233 11.3233 12.4892 12.4892 12.7160 12.7160 12.7955 12.7955 13.2169 13.2171 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 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 0.4619 0.4834 ( 5129 PWs) bands (ev): -24.1978 -24.1978 -24.1824 -24.1824 -19.9983 -19.9983 -18.9252 -18.9252 -18.8809 -18.8809 -18.8446 -18.8446 -18.3496 -18.3496 -18.3051 -18.3051 -7.9231 -7.9231 -7.8804 -7.8804 -7.6976 -7.6976 -7.6343 -7.6343 -7.5705 -7.5705 -7.5466 -7.5466 -4.8547 -4.8547 -2.3210 -2.3210 -2.1043 -2.1043 -2.0547 -2.0547 -0.8922 -0.8922 -0.5802 -0.5802 -0.2882 -0.2882 -0.0875 -0.0875 0.1757 0.1757 0.3954 0.3954 0.4505 0.4505 0.5178 0.5178 0.7598 0.7598 0.8105 0.8105 0.9656 0.9656 1.1384 1.1384 1.2723 1.2723 1.4457 1.4457 9.9486 9.9486 11.9683 11.9683 12.4113 12.4113 12.4988 12.4988 12.5594 12.5594 12.8454 12.8454 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 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 = 0.2000 0.3464-0.0000 ( 5130 PWs) bands (ev): -24.2108 -24.2108 -24.1782 -24.1782 -20.0803 -20.0803 -18.9157 -18.9157 -18.8984 -18.8984 -18.8102 -18.8102 -18.2867 -18.2867 -18.2599 -18.2599 -7.9384 -7.9384 -7.8510 -7.8510 -7.6997 -7.6997 -7.6433 -7.6433 -7.5632 -7.5632 -7.5382 -7.5382 -4.9482 -4.9482 -2.1842 -2.1842 -2.1477 -2.1477 -2.0268 -2.0268 -0.9127 -0.9127 -0.6449 -0.6449 -0.4438 -0.4438 0.0534 0.0534 0.1692 0.1692 0.3699 0.3699 0.4250 0.4250 0.4562 0.4562 0.5949 0.5949 0.8081 0.8081 1.1488 1.1488 1.2601 1.2601 1.3292 1.3292 1.3981 1.3981 9.1870 9.1870 11.5448 11.5448 12.0677 12.0677 12.7132 12.7132 12.8069 12.8069 13.3930 13.3930 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 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 = 0.2000 0.3464 0.2417 ( 5126 PWs) bands (ev): -24.2070 -24.2070 -24.1790 -24.1790 -20.0516 -20.0516 -18.9028 -18.9028 -18.8836 -18.8836 -18.8472 -18.8472 -18.3054 -18.3054 -18.2784 -18.2784 -7.9348 -7.9348 -7.8620 -7.8620 -7.7000 -7.7000 -7.6402 -7.6402 -7.5769 -7.5769 -7.5395 -7.5395 -4.9179 -4.9179 -2.2137 -2.2137 -2.1640 -2.1640 -2.0395 -2.0395 -0.7633 -0.7633 -0.6903 -0.6903 -0.4972 -0.4972 -0.0274 -0.0274 0.1320 0.1320 0.4351 0.4351 0.4984 0.4984 0.6122 0.6122 0.6652 0.6652 0.8019 0.8019 0.9402 0.9402 1.2352 1.2352 1.3354 1.3354 1.4230 1.4230 9.4333 9.4333 11.6281 11.6281 12.1939 12.1939 12.5474 12.5474 12.7810 12.7810 13.0865 13.0865 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 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 = 0.2000 0.3464 0.4834 ( 5139 PWs) bands (ev): -24.1997 -24.1997 -24.1813 -24.1813 -20.0010 -20.0010 -18.9230 -18.9230 -18.8772 -18.8772 -18.8481 -18.8481 -18.3375 -18.3375 -18.3109 -18.3109 -7.9275 -7.9275 -7.8812 -7.8812 -7.6980 -7.6980 -7.6422 -7.6422 -7.5850 -7.5850 -7.5518 -7.5518 -4.8672 -4.8672 -2.2506 -2.2506 -2.1844 -2.1844 -2.0617 -2.0617 -0.8364 -0.8364 -0.6491 -0.6491 -0.3006 -0.3006 -0.0180 -0.0180 0.1382 0.1382 0.3731 0.3731 0.4999 0.4999 0.6374 0.6374 0.7173 0.7173 0.8370 0.8370 0.9305 0.9305 1.1540 1.1540 1.3246 1.3246 1.4219 1.4219 9.8743 9.8743 11.9777 11.9777 12.2429 12.2429 12.3358 12.3358 12.6436 12.6436 12.7553 12.7553 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 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 = 0.2000 0.5774-0.0000 ( 5126 PWs) bands (ev): -24.1993 -24.1993 -24.1873 -24.1873 -20.0800 -20.0800 -18.9235 -18.9235 -18.9044 -18.9044 -18.7992 -18.7992 -18.2926 -18.2926 -18.2648 -18.2648 -7.9063 -7.9063 -7.8713 -7.8713 -7.6831 -7.6831 -7.6066 -7.6066 -7.5754 -7.5754 -7.5320 -7.5320 -4.9001 -4.9001 -2.1915 -2.1915 -2.1159 -2.1159 -1.9507 -1.9507 -0.8846 -0.8846 -0.6427 -0.6427 -0.4772 -0.4772 -0.0230 -0.0230 0.1044 0.1044 0.3496 0.3496 0.3872 0.3872 0.4669 0.4669 0.4943 0.4943 0.7385 0.7385 1.1534 1.1534 1.2378 1.2378 1.2744 1.2744 1.3749 1.3749 9.7667 9.7667 11.1989 11.1989 11.9318 11.9318 12.7201 12.7201 13.1911 13.1911 13.3070 13.3070 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 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 = 0.2000 0.5774 0.2417 ( 5118 PWs) bands (ev): -24.1970 -24.1970 -24.1866 -24.1866 -20.0488 -20.0488 -18.9115 -18.9115 -18.8883 -18.8883 -18.8392 -18.8392 -18.3115 -18.3115 -18.2837 -18.2837 -7.9052 -7.9052 -7.8766 -7.8766 -7.6856 -7.6856 -7.6091 -7.6091 -7.5735 -7.5735 -7.5348 -7.5348 -4.8737 -4.8737 -2.2354 -2.2354 -2.1355 -2.1355 -1.9817 -1.9817 -0.7595 -0.7595 -0.6394 -0.6394 -0.5364 -0.5364 -0.0875 -0.0875 0.0780 0.0780 0.4142 0.4142 0.4367 0.4367 0.5547 0.5547 0.6248 0.6248 0.7520 0.7520 0.9517 0.9517 1.1950 1.1950 1.3020 1.3020 1.3979 1.3979 9.8773 9.8773 11.4625 11.4625 12.1016 12.1016 12.7290 12.7290 13.0623 13.0623 13.1316 13.1319 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 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 = 0.2000 0.5774 0.4834 ( 5158 PWs) bands (ev): -24.1930 -24.1930 -24.1859 -24.1859 -19.9935 -19.9935 -18.9176 -18.9176 -18.8825 -18.8825 -18.8588 -18.8588 -18.3439 -18.3439 -18.3169 -18.3169 -7.9049 -7.9049 -7.8837 -7.8837 -7.6878 -7.6878 -7.6147 -7.6147 -7.5716 -7.5716 -7.5385 -7.5385 -4.8328 -4.8328 -2.2904 -2.2904 -2.1586 -2.1586 -2.0290 -2.0290 -0.8453 -0.8453 -0.6617 -0.6617 -0.2564 -0.2564 -0.0515 -0.0515 0.1121 0.1121 0.4048 0.4048 0.4607 0.4607 0.4989 0.4989 0.6670 0.6670 0.8222 0.8222 0.9275 0.9275 1.0987 1.0987 1.2965 1.2965 1.3949 1.3949 10.0837 10.0837 12.1120 12.1120 12.4033 12.4034 12.6669 12.6669 12.8060 12.8060 12.8251 12.8251 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 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 0.2309-0.2417 ( 5123 PWs) bands (ev): -24.2167 -24.2167 -24.1731 -24.1731 -20.0561 -20.0561 -18.8920 -18.8920 -18.8720 -18.8720 -18.8611 -18.8611 -18.2898 -18.2898 -18.2754 -18.2754 -7.9681 -7.9681 -7.8498 -7.8498 -7.7196 -7.7196 -7.6934 -7.6934 -7.5804 -7.5804 -7.5526 -7.5526 -4.9854 -4.9854 -2.2627 -2.2627 -2.1405 -2.1405 -2.1106 -2.1106 -0.8095 -0.8095 -0.6066 -0.6066 -0.5706 -0.5706 0.0969 0.0969 0.1515 0.1515 0.5247 0.5247 0.6333 0.6333 0.6694 0.6694 0.7002 0.7002 0.8903 0.8903 0.9282 0.9282 1.3138 1.3138 1.3973 1.3973 1.4513 1.4513 8.8949 8.8949 11.7128 11.7128 12.1771 12.1771 12.2807 12.2807 12.7153 12.7153 12.8592 12.8592 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 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 0.2309-0.4834 ( 5102 PWs) bands (ev): -24.2064 -24.2064 -24.1780 -24.1780 -20.0126 -20.0126 -18.9339 -18.9339 -18.8585 -18.8585 -18.8402 -18.8402 -18.3213 -18.3213 -18.3064 -18.3064 -7.9556 -7.9556 -7.8817 -7.8817 -7.7129 -7.7129 -7.6802 -7.6802 -7.6127 -7.6127 -7.5791 -7.5791 -4.9198 -4.9198 -2.2670 -2.2670 -2.1520 -2.1520 -2.1051 -2.1051 -0.7740 -0.7740 -0.6771 -0.6771 -0.3697 -0.3697 0.0740 0.0740 0.1483 0.1483 0.3312 0.3312 0.6778 0.6778 0.7071 0.7071 0.8037 0.8037 0.8581 0.8581 0.9547 0.9547 1.2381 1.2381 1.3936 1.3936 1.4486 1.4486 9.5723 9.5723 11.6451 11.6451 11.9881 11.9881 12.0281 12.0281 12.5520 12.5520 12.6944 12.6944 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 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 0.4619-0.2417 ( 5118 PWs) bands (ev): -24.2038 -24.2038 -24.1813 -24.1813 -20.0505 -20.0505 -18.9160 -18.9160 -18.8766 -18.8766 -18.8417 -18.8417 -18.3165 -18.3165 -18.2729 -18.2729 -7.9250 -7.9250 -7.8651 -7.8651 -7.6915 -7.6915 -7.6363 -7.6363 -7.5640 -7.5640 -7.5453 -7.5453 -4.9010 -4.9010 -2.2801 -2.2801 -2.1052 -2.1052 -1.9992 -1.9992 -0.8298 -0.8298 -0.6049 -0.6049 -0.4843 -0.4843 -0.0856 -0.0856 0.1671 0.1671 0.3577 0.3577 0.4633 0.4633 0.5117 0.5117 0.6829 0.6829 0.8579 0.8579 0.9456 0.9456 1.2147 1.2147 1.2923 1.2923 1.4458 1.4458 9.5958 9.5958 11.4620 11.4620 12.2982 12.2982 12.6841 12.6841 12.9869 12.9869 13.1507 13.1507 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 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 0.4619-0.4834 ( 5129 PWs) bands (ev): -24.1976 -24.1976 -24.1826 -24.1826 -19.9982 -19.9982 -18.9276 -18.9276 -18.8792 -18.8792 -18.8439 -18.8439 -18.3488 -18.3488 -18.3059 -18.3059 -7.9211 -7.9211 -7.8803 -7.8803 -7.6931 -7.6931 -7.6415 -7.6415 -7.5707 -7.5707 -7.5463 -7.5463 -4.8535 -4.8535 -2.3308 -2.3308 -2.1072 -2.1072 -2.0439 -2.0439 -0.8840 -0.8840 -0.5994 -0.5994 -0.2739 -0.2739 -0.0646 -0.0646 0.1757 0.1757 0.3278 0.3278 0.4815 0.4815 0.5255 0.5255 0.7754 0.7754 0.7883 0.7883 0.9835 0.9835 1.1261 1.1261 1.2836 1.2836 1.4392 1.4392 9.9510 9.9510 11.9400 11.9400 12.3720 12.3720 12.5030 12.5030 12.6977 12.6977 12.8917 12.8917 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 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 4.0436 ev ! total energy = -422.34296451 Ry Harris-Foulkes estimate = -422.34296451 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.56107870 Ry hartree contribution = 126.58210654 Ry xc contribution = -87.37212776 Ry ewald contribution = -277.99186459 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2GeF6.save init_run : 1.36s CPU 1.46s WALL ( 1 calls) electrons : 32.84s CPU 33.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.34s CPU 28.87s WALL ( 8 calls) sum_band : 3.97s CPU 4.02s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 323 calls) cegterg : 27.54s CPU 27.91s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.46s WALL ( 152 calls) addusdens : 0.34s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 16.48s CPU 16.69s WALL ( 762 calls) s_psi : 0.90s CPU 0.91s WALL ( 762 calls) g_psi : 0.03s CPU 0.04s WALL ( 591 calls) cdiaghg : 8.32s CPU 8.28s WALL ( 743 calls) cegterg:over : 1.04s CPU 1.03s WALL ( 591 calls) cegterg:upda : 0.71s CPU 0.85s WALL ( 591 calls) cegterg:last : 0.22s CPU 0.27s WALL ( 152 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 743 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 743 calls) cdiaghg:para : 0.58s CPU 0.60s WALL ( 1486 calls) Called by h_psi: h_psi:vloc : 14.17s CPU 14.46s WALL ( 762 calls) h_psi:vnl : 2.24s CPU 2.18s WALL ( 762 calls) add_vuspsi : 1.06s CPU 1.06s WALL ( 762 calls) General routines calbec : 1.52s CPU 1.49s WALL ( 914 calls) fft : 0.10s CPU 0.09s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 15.46s CPU 15.80s WALL ( 153488 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 5.60s CPU 5.58s WALL ( 153819 calls) PWSCF : 37.06s CPU 38.84s WALL This run was terminated on: 17:59:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=