Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:30 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 80 50 14 2832 1415 214 Max 82 51 15 2834 1431 217 Sum 2893 1813 511 101987 51253 7727 bravais-lattice index = 14 lattice parameter (alat) = 11.4840 a.u. unit-cell volume = 1070.9472 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.484031 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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. # 2 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 101987 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51253 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 366, 86) NL pseudopotentials 0.61 Mb ( 183, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2834) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 366, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.94124, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 11.7 secs total energy = -474.48079910 Ry Harris-Foulkes estimate = -475.32311292 Ry estimated scf accuracy < 1.13268818 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.6 total cpu time spent up to now is 18.5 secs total energy = -474.74731335 Ry Harris-Foulkes estimate = -475.26098951 Ry estimated scf accuracy < 1.04637192 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -474.97184018 Ry Harris-Foulkes estimate = -474.97378497 Ry estimated scf accuracy < 0.00850353 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 10.8 total cpu time spent up to now is 34.6 secs total energy = -474.97426822 Ry Harris-Foulkes estimate = -474.97454220 Ry estimated scf accuracy < 0.00052001 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 2.2 total cpu time spent up to now is 39.8 secs total energy = -474.97434479 Ry Harris-Foulkes estimate = -474.97435042 Ry estimated scf accuracy < 0.00002730 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.6 secs total energy = -474.97434843 Ry Harris-Foulkes estimate = -474.97434770 Ry estimated scf accuracy < 0.00000273 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 50.2 secs total energy = -474.97434916 Ry Harris-Foulkes estimate = -474.97434937 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 55.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -25.1184 -25.1184 -25.0994 -25.0994 -24.0180 -24.0180 -18.9654 -18.9654 -18.3158 -18.3158 -18.3143 -18.3143 -18.3143 -18.3143 -18.0219 -18.0219 -18.0219 -18.0219 -8.8288 -8.8288 -8.7683 -8.7683 -8.5675 -8.5675 -8.5675 -8.5675 -8.5041 -8.5041 -8.5041 -8.5041 -7.7663 -7.7663 -7.5101 -7.5101 -7.5101 -7.5101 -2.5490 -2.5490 -0.9406 -0.9406 -0.9406 -0.9406 -0.9371 -0.9371 -0.4822 -0.4822 -0.4822 -0.4822 -0.4653 -0.4653 0.1193 0.1193 0.1193 0.1193 0.8430 0.8430 0.8430 0.8430 0.8722 0.8722 0.9463 0.9463 1.0108 1.0108 1.0108 1.0108 1.4992 1.4992 1.5313 1.5313 1.5313 1.5313 7.9844 7.9844 10.8209 10.8209 10.8210 10.8210 11.5685 11.5685 11.5777 11.5777 11.5777 11.5777 11.7697 11.7698 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 0.0000 0.0000 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 0.2449 ( 6357 PWs) bands (ev): -25.1160 -25.1160 -25.1007 -25.1007 -24.0181 -24.0181 -18.9772 -18.9772 -18.3091 -18.3091 -18.3079 -18.3079 -18.3066 -18.3066 -18.0298 -18.0298 -18.0297 -18.0297 -8.8163 -8.8163 -8.7650 -8.7650 -8.5580 -8.5580 -8.5525 -8.5525 -8.5047 -8.5047 -8.4938 -8.4938 -7.7682 -7.7682 -7.5225 -7.5225 -7.5035 -7.5035 -2.4375 -2.4375 -1.0324 -1.0324 -1.0032 -1.0032 -0.9965 -0.9965 -0.4860 -0.4860 -0.4497 -0.4497 -0.4358 -0.4358 0.2032 0.2032 0.2065 0.2065 0.7826 0.7826 0.7961 0.7961 0.8263 0.8263 0.8774 0.8774 0.9461 0.9461 0.9793 0.9793 1.4630 1.4630 1.4920 1.4920 1.5021 1.5021 8.4020 8.4020 11.0146 11.0146 11.0155 11.0155 11.4344 11.4344 11.6546 11.6546 11.7184 11.7184 11.7214 11.7214 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 0.0000 0.0000 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 0.4899 ( 6396 PWs) bands (ev): -25.1104 -25.1104 -25.1046 -25.1046 -24.0183 -24.0183 -18.9958 -18.9958 -18.2978 -18.2978 -18.2968 -18.2968 -18.2943 -18.2943 -18.0434 -18.0434 -18.0432 -18.0432 -8.7901 -8.7901 -8.7665 -8.7665 -8.5386 -8.5386 -8.5176 -8.5176 -8.5098 -8.5098 -8.4900 -8.4900 -7.7718 -7.7718 -7.5374 -7.5374 -7.4929 -7.4929 -2.2238 -2.2238 -1.2116 -1.2116 -1.0911 -1.0911 -1.0796 -1.0796 -0.4893 -0.4893 -0.3906 -0.3906 -0.3747 -0.3747 0.3451 0.3451 0.3529 0.3529 0.5740 0.5740 0.6642 0.6642 0.6742 0.6742 0.8915 0.8915 0.9174 0.9174 0.9246 0.9246 1.4009 1.4009 1.4287 1.4287 1.4540 1.4540 9.4279 9.4279 10.6142 10.6142 11.4625 11.4625 11.4664 11.4664 11.7339 11.7339 11.7609 11.7609 11.7651 11.7651 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 0.0000 0.0000 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 0.2309-0.0816 ( 6357 PWs) bands (ev): -25.1160 -25.1160 -25.1007 -25.1007 -24.0181 -24.0181 -18.9772 -18.9772 -18.3091 -18.3091 -18.3079 -18.3079 -18.3066 -18.3066 -18.0298 -18.0298 -18.0297 -18.0297 -8.8163 -8.8163 -8.7650 -8.7650 -8.5580 -8.5580 -8.5525 -8.5525 -8.5047 -8.5047 -8.4938 -8.4938 -7.7682 -7.7682 -7.5225 -7.5225 -7.5035 -7.5035 -2.4375 -2.4375 -1.0324 -1.0324 -1.0032 -1.0032 -0.9965 -0.9965 -0.4860 -0.4860 -0.4497 -0.4497 -0.4358 -0.4358 0.2032 0.2032 0.2065 0.2065 0.7826 0.7826 0.7961 0.7961 0.8263 0.8263 0.8774 0.8774 0.9461 0.9461 0.9793 0.9793 1.4630 1.4630 1.4920 1.4920 1.5021 1.5021 8.4020 8.4020 11.0146 11.0146 11.0155 11.0155 11.4344 11.4344 11.6546 11.6546 11.7183 11.7184 11.7214 11.7214 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 0.0000 0.0000 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 0.1633 ( 6390 PWs) bands (ev): -25.1154 -25.1154 -25.1010 -25.1010 -24.0182 -24.0182 -18.9775 -18.9775 -18.3176 -18.3176 -18.3166 -18.3166 -18.2936 -18.2936 -18.0365 -18.0365 -18.0209 -18.0209 -8.8138 -8.8138 -8.7629 -8.7629 -8.5636 -8.5636 -8.5401 -8.5401 -8.5012 -8.5012 -8.4919 -8.4919 -7.7676 -7.7676 -7.5169 -7.5169 -7.5102 -7.5102 -2.4365 -2.4365 -1.1161 -1.1161 -0.9463 -0.9463 -0.9420 -0.9420 -0.5438 -0.5438 -0.4147 -0.4147 -0.4009 -0.4009 0.1199 0.1199 0.2601 0.2601 0.7800 0.7800 0.7999 0.7999 0.8060 0.8060 0.8323 0.8323 0.9445 0.9445 0.9816 0.9816 1.4341 1.4341 1.4586 1.4586 1.5194 1.5194 8.5328 8.5328 11.0477 11.0477 11.0580 11.0580 11.3853 11.3853 11.5062 11.5062 11.7247 11.7247 11.7283 11.7284 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 0.0000 0.0000 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 0.4082 ( 6374 PWs) bands (ev): -25.1114 -25.1114 -25.1034 -25.1034 -24.0184 -24.0184 -18.9885 -18.9885 -18.3117 -18.3117 -18.3102 -18.3102 -18.2955 -18.2955 -18.0381 -18.0381 -18.0283 -18.0283 -8.7944 -8.7944 -8.7615 -8.7615 -8.5497 -8.5497 -8.5127 -8.5127 -8.5039 -8.5039 -8.4830 -8.4830 -7.7680 -7.7680 -7.5280 -7.5280 -7.5016 -7.5016 -2.3352 -2.3352 -1.1444 -1.1444 -1.0137 -1.0137 -1.0012 -1.0012 -0.5534 -0.5534 -0.3763 -0.3763 -0.3489 -0.3489 0.2075 0.2075 0.2590 0.2590 0.6494 0.6494 0.6984 0.6984 0.7739 0.7739 0.8548 0.8548 0.8800 0.8800 0.9358 0.9358 1.3672 1.3672 1.3922 1.3922 1.4849 1.4849 9.3305 9.3305 10.9633 10.9633 11.2672 11.2673 11.3471 11.3471 11.5116 11.5117 11.9524 11.9525 11.9552 11.9552 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 0.0000 0.0000 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 0.2309-0.5715 ( 6403 PWs) bands (ev): -25.1078 -25.1078 -25.1065 -25.1065 -24.0184 -24.0184 -18.9948 -18.9948 -18.3108 -18.3108 -18.2986 -18.2986 -18.2964 -18.2964 -18.0426 -18.0426 -18.0328 -18.0328 -8.7776 -8.7776 -8.7703 -8.7703 -8.5276 -8.5276 -8.5217 -8.5217 -8.4967 -8.4967 -8.4872 -8.4872 -7.7680 -7.7680 -7.5322 -7.5322 -7.4977 -7.4977 -2.2617 -2.2617 -1.1931 -1.1931 -1.0854 -1.0854 -1.0033 -1.0033 -0.4799 -0.4799 -0.4141 -0.4141 -0.3548 -0.3548 0.2068 0.2068 0.3515 0.3515 0.6339 0.6339 0.6769 0.6769 0.6928 0.6928 0.8457 0.8457 0.8650 0.8650 0.9068 0.9068 1.3611 1.3611 1.3954 1.3954 1.4332 1.4332 10.0426 10.0426 10.4076 10.4076 11.2851 11.2851 11.5859 11.5859 11.5936 11.5936 11.8606 11.8606 12.0446 12.0446 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 0.0000 0.0000 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 0.2309-0.3266 ( 6373 PWs) bands (ev): -25.1127 -25.1127 -25.1027 -25.1027 -24.0183 -24.0183 -18.9877 -18.9877 -18.3181 -18.3181 -18.2965 -18.2965 -18.2946 -18.2946 -18.0437 -18.0437 -18.0279 -18.0279 -8.7998 -8.7998 -8.7634 -8.7634 -8.5475 -8.5475 -8.5282 -8.5282 -8.5073 -8.5073 -8.4856 -8.4856 -7.7688 -7.7688 -7.5290 -7.5290 -7.5006 -7.5006 -2.3280 -2.3280 -1.1640 -1.1640 -1.0830 -1.0830 -0.9491 -0.9491 -0.4909 -0.4909 -0.4182 -0.4182 -0.3941 -0.3941 0.1861 0.1861 0.3457 0.3457 0.6384 0.6384 0.7578 0.7578 0.7846 0.7846 0.8457 0.8457 0.9001 0.9001 0.9315 0.9315 1.4145 1.4145 1.4420 1.4420 1.4646 1.4646 9.0104 9.0104 11.1635 11.1635 11.2731 11.2731 11.3403 11.3403 11.4259 11.4259 11.6754 11.6754 11.8909 11.8909 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 0.0000 0.0000 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 0.4619-0.1633 ( 6396 PWs) bands (ev): -25.1104 -25.1104 -25.1046 -25.1046 -24.0183 -24.0183 -18.9958 -18.9958 -18.2978 -18.2978 -18.2968 -18.2968 -18.2943 -18.2943 -18.0434 -18.0434 -18.0432 -18.0432 -8.7901 -8.7901 -8.7665 -8.7665 -8.5386 -8.5386 -8.5176 -8.5176 -8.5098 -8.5098 -8.4900 -8.4900 -7.7718 -7.7718 -7.5374 -7.5374 -7.4929 -7.4929 -2.2238 -2.2238 -1.2116 -1.2116 -1.0911 -1.0911 -1.0796 -1.0796 -0.4893 -0.4893 -0.3906 -0.3906 -0.3747 -0.3747 0.3451 0.3451 0.3529 0.3529 0.5740 0.5740 0.6642 0.6642 0.6742 0.6742 0.8915 0.8915 0.9174 0.9174 0.9246 0.9246 1.4009 1.4009 1.4287 1.4287 1.4540 1.4540 9.4279 9.4279 10.6142 10.6142 11.4625 11.4625 11.4664 11.4664 11.7339 11.7339 11.7609 11.7609 11.7651 11.7651 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 0.0000 0.0000 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 0.0816 ( 6374 PWs) bands (ev): -25.1114 -25.1114 -25.1034 -25.1034 -24.0184 -24.0184 -18.9885 -18.9885 -18.3117 -18.3117 -18.3102 -18.3102 -18.2955 -18.2955 -18.0381 -18.0381 -18.0283 -18.0283 -8.7944 -8.7944 -8.7615 -8.7615 -8.5497 -8.5497 -8.5127 -8.5127 -8.5039 -8.5039 -8.4830 -8.4830 -7.7680 -7.7680 -7.5280 -7.5280 -7.5016 -7.5016 -2.3352 -2.3352 -1.1444 -1.1444 -1.0137 -1.0137 -1.0012 -1.0012 -0.5534 -0.5534 -0.3763 -0.3763 -0.3489 -0.3489 0.2075 0.2075 0.2590 0.2590 0.6494 0.6494 0.6984 0.6984 0.7739 0.7739 0.8548 0.8548 0.8800 0.8800 0.9358 0.9358 1.3672 1.3672 1.3922 1.3922 1.4849 1.4849 9.3305 9.3305 10.9633 10.9633 11.2672 11.2673 11.3471 11.3471 11.5117 11.5117 11.9524 11.9525 11.9552 11.9553 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 0.0000 0.0000 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 0.3266 ( 6378 PWs) bands (ev): -25.1105 -25.1105 -25.1035 -25.1035 -24.0185 -24.0185 -18.9828 -18.9828 -18.3213 -18.3213 -18.3203 -18.3203 -18.3092 -18.3092 -18.0247 -18.0247 -18.0192 -18.0192 -8.7919 -8.7919 -8.7551 -8.7551 -8.5568 -8.5568 -8.4993 -8.4993 -8.4905 -8.4905 -8.4736 -8.4736 -7.7649 -7.7649 -7.5174 -7.5174 -7.5102 -7.5102 -2.4312 -2.4312 -1.0118 -1.0118 -0.9488 -0.9488 -0.9401 -0.9401 -0.6529 -0.6529 -0.3094 -0.3094 -0.2916 -0.2916 0.0638 0.0638 0.1217 0.1217 0.6807 0.6807 0.7308 0.7308 0.7618 0.7618 0.7855 0.7855 0.9075 0.9075 0.9454 0.9454 1.2867 1.2867 1.3095 1.3095 1.5116 1.5116 9.7777 9.7777 10.8949 10.8949 11.0667 11.0667 11.4528 11.4528 11.4877 11.4877 12.0236 12.0236 12.0256 12.0256 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 0.0000 0.0000 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 0.4619-0.6532 ( 6415 PWs) bands (ev): -25.1086 -25.1086 -25.1051 -25.1051 -24.0186 -24.0186 -18.9869 -18.9869 -18.3181 -18.3181 -18.3135 -18.3135 -18.3120 -18.3120 -18.0274 -18.0274 -18.0218 -18.0218 -8.7819 -8.7819 -8.7602 -8.7602 -8.5451 -8.5451 -8.5070 -8.5070 -8.4812 -8.4812 -8.4780 -8.4780 -7.7640 -7.7640 -7.5192 -7.5192 -7.5085 -7.5085 -2.3922 -2.3922 -1.0409 -1.0409 -1.0032 -1.0032 -0.9371 -0.9371 -0.6046 -0.6046 -0.3385 -0.3385 -0.3008 -0.3008 0.0322 0.0322 0.2093 0.2093 0.7184 0.7184 0.7255 0.7255 0.7458 0.7458 0.7859 0.7859 0.8309 0.8309 0.9162 0.9162 1.2859 1.2859 1.3114 1.3114 1.4806 1.4806 10.3526 10.3526 10.6877 10.6877 10.9482 10.9482 11.4497 11.4497 11.5448 11.5448 12.0974 12.0974 12.2158 12.2160 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 0.0000 0.0000 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 0.4619-0.4082 ( 6403 PWs) bands (ev): -25.1078 -25.1078 -25.1065 -25.1065 -24.0184 -24.0184 -18.9948 -18.9948 -18.3108 -18.3108 -18.2986 -18.2986 -18.2964 -18.2964 -18.0426 -18.0426 -18.0328 -18.0328 -8.7776 -8.7776 -8.7703 -8.7703 -8.5276 -8.5276 -8.5217 -8.5217 -8.4967 -8.4967 -8.4872 -8.4872 -7.7680 -7.7680 -7.5322 -7.5322 -7.4977 -7.4977 -2.2617 -2.2617 -1.1931 -1.1931 -1.0854 -1.0854 -1.0033 -1.0033 -0.4799 -0.4799 -0.4141 -0.4141 -0.3548 -0.3548 0.2068 0.2068 0.3515 0.3515 0.6339 0.6339 0.6769 0.6769 0.6928 0.6928 0.8457 0.8457 0.8650 0.8650 0.9068 0.9068 1.3611 1.3611 1.3954 1.3954 1.4332 1.4332 10.0426 10.0426 10.4076 10.4076 11.2851 11.2851 11.5859 11.5859 11.5936 11.5936 11.8606 11.8606 12.0446 12.0446 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 0.0000 0.0000 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 0.3464-0.2449 ( 6374 PWs) bands (ev): -25.1114 -25.1114 -25.1034 -25.1034 -24.0184 -24.0184 -18.9885 -18.9885 -18.3117 -18.3117 -18.3102 -18.3102 -18.2955 -18.2955 -18.0381 -18.0381 -18.0283 -18.0283 -8.7944 -8.7944 -8.7615 -8.7615 -8.5497 -8.5497 -8.5127 -8.5127 -8.5039 -8.5039 -8.4830 -8.4830 -7.7680 -7.7680 -7.5280 -7.5280 -7.5016 -7.5016 -2.3352 -2.3352 -1.1444 -1.1444 -1.0137 -1.0137 -1.0012 -1.0012 -0.5534 -0.5534 -0.3763 -0.3763 -0.3489 -0.3489 0.2075 0.2075 0.2590 0.2590 0.6494 0.6494 0.6984 0.6984 0.7739 0.7739 0.8548 0.8548 0.8800 0.8800 0.9358 0.9358 1.3672 1.3672 1.3922 1.3922 1.4849 1.4849 9.3305 9.3305 10.9633 10.9633 11.2673 11.2673 11.3471 11.3471 11.5117 11.5117 11.9524 11.9525 11.9552 11.9553 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 0.0000 0.0000 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 ( 6373 PWs) bands (ev): -25.1127 -25.1127 -25.1027 -25.1027 -24.0183 -24.0183 -18.9877 -18.9877 -18.3181 -18.3181 -18.2965 -18.2965 -18.2946 -18.2946 -18.0437 -18.0437 -18.0279 -18.0279 -8.7998 -8.7998 -8.7634 -8.7634 -8.5475 -8.5475 -8.5282 -8.5282 -8.5073 -8.5073 -8.4856 -8.4856 -7.7688 -7.7688 -7.5290 -7.5290 -7.5006 -7.5006 -2.3280 -2.3280 -1.1640 -1.1640 -1.0830 -1.0830 -0.9491 -0.9491 -0.4909 -0.4909 -0.4182 -0.4182 -0.3941 -0.3941 0.1861 0.1861 0.3457 0.3457 0.6384 0.6384 0.7578 0.7578 0.7846 0.7846 0.8457 0.8457 0.9001 0.9001 0.9315 0.9315 1.4145 1.4145 1.4420 1.4420 1.4646 1.4646 9.0104 9.0104 11.1635 11.1635 11.2731 11.2731 11.3403 11.3403 11.4259 11.4259 11.6754 11.6754 11.8909 11.8909 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 0.0000 0.0000 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 0.3464-0.7348 ( 6403 PWs) bands (ev): -25.1084 -25.1084 -25.1055 -25.1055 -24.0185 -24.0185 -18.9900 -18.9900 -18.3198 -18.3198 -18.3106 -18.3106 -18.2987 -18.2987 -18.0365 -18.0365 -18.0228 -18.0228 -8.7793 -8.7793 -8.7649 -8.7649 -8.5370 -8.5370 -8.5150 -8.5150 -8.4887 -8.4887 -8.4794 -8.4794 -7.7649 -7.7649 -7.5229 -7.5229 -7.5059 -7.5059 -2.3428 -2.3428 -1.1455 -1.1455 -1.0065 -1.0065 -0.9474 -0.9474 -0.5311 -0.5311 -0.4168 -0.4168 -0.3035 -0.3035 0.0767 0.0767 0.2874 0.2874 0.6828 0.6828 0.7277 0.7277 0.7494 0.7494 0.8146 0.8146 0.8427 0.8427 0.8704 0.8704 1.2955 1.2955 1.3818 1.3818 1.4471 1.4471 10.1065 10.1065 10.7556 10.7556 11.1104 11.1104 11.4720 11.4720 11.6322 11.6322 11.8287 11.8287 12.0493 12.0493 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 0.0000 0.0000 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 0.0816 ( 6403 PWs) bands (ev): -25.1078 -25.1078 -25.1065 -25.1065 -24.0184 -24.0184 -18.9948 -18.9948 -18.3108 -18.3108 -18.2986 -18.2986 -18.2964 -18.2964 -18.0426 -18.0426 -18.0328 -18.0328 -8.7776 -8.7776 -8.7703 -8.7703 -8.5276 -8.5276 -8.5217 -8.5217 -8.4967 -8.4967 -8.4872 -8.4872 -7.7680 -7.7680 -7.5322 -7.5322 -7.4977 -7.4977 -2.2617 -2.2617 -1.1931 -1.1931 -1.0854 -1.0854 -1.0033 -1.0033 -0.4799 -0.4799 -0.4141 -0.4141 -0.3548 -0.3548 0.2068 0.2068 0.3515 0.3515 0.6339 0.6339 0.6769 0.6769 0.6928 0.6928 0.8457 0.8457 0.8650 0.8650 0.9068 0.9068 1.3611 1.3611 1.3954 1.3954 1.4332 1.4332 10.0426 10.0426 10.4076 10.4076 11.2851 11.2851 11.5859 11.5859 11.5936 11.5936 11.8606 11.8606 12.0446 12.0446 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 0.0000 0.0000 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 0.5715 ( 6403 PWs) bands (ev): -25.1084 -25.1084 -25.1055 -25.1055 -24.0185 -24.0185 -18.9900 -18.9900 -18.3198 -18.3198 -18.3106 -18.3106 -18.2987 -18.2987 -18.0365 -18.0365 -18.0228 -18.0228 -8.7793 -8.7793 -8.7649 -8.7649 -8.5370 -8.5370 -8.5150 -8.5150 -8.4887 -8.4887 -8.4794 -8.4794 -7.7649 -7.7649 -7.5229 -7.5229 -7.5059 -7.5059 -2.3428 -2.3428 -1.1455 -1.1455 -1.0065 -1.0065 -0.9474 -0.9474 -0.5311 -0.5311 -0.4168 -0.4168 -0.3035 -0.3035 0.0767 0.0767 0.2874 0.2874 0.6828 0.6828 0.7277 0.7277 0.7494 0.7494 0.8146 0.8146 0.8427 0.8427 0.8704 0.8704 1.2955 1.2955 1.3818 1.3818 1.4471 1.4471 10.1065 10.1065 10.7556 10.7556 11.1104 11.1104 11.4720 11.4720 11.6322 11.6322 11.8287 11.8287 12.0493 12.0494 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6415 PWs) bands (ev): -25.1086 -25.1086 -25.1051 -25.1051 -24.0186 -24.0186 -18.9869 -18.9869 -18.3181 -18.3181 -18.3135 -18.3135 -18.3120 -18.3120 -18.0274 -18.0274 -18.0218 -18.0218 -8.7819 -8.7819 -8.7602 -8.7602 -8.5451 -8.5451 -8.5070 -8.5070 -8.4812 -8.4812 -8.4780 -8.4780 -7.7640 -7.7640 -7.5192 -7.5192 -7.5085 -7.5085 -2.3922 -2.3922 -1.0409 -1.0409 -1.0032 -1.0032 -0.9371 -0.9371 -0.6046 -0.6046 -0.3385 -0.3385 -0.3008 -0.3008 0.0322 0.0322 0.2093 0.2093 0.7184 0.7184 0.7255 0.7255 0.7458 0.7458 0.7859 0.7859 0.8309 0.8309 0.9162 0.9162 1.2859 1.2859 1.3114 1.3114 1.4806 1.4806 10.3526 10.3526 10.6877 10.6877 10.9482 10.9482 11.4497 11.4497 11.5448 11.5448 12.0973 12.0974 12.2157 12.2161 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 0.0000 0.0000 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 2.8961 ev ! total energy = -474.97434925 Ry Harris-Foulkes estimate = -474.97434925 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -214.47723469 Ry hartree contribution = 144.23195172 Ry xc contribution = -94.81405895 Ry ewald contribution = -309.91500732 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K3AlF6.save init_run : 2.06s CPU 2.16s WALL ( 1 calls) electrons : 50.30s CPU 50.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.76s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.91s CPU 43.43s WALL ( 8 calls) sum_band : 6.50s CPU 6.55s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.82s CPU 0.87s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 323 calls) cegterg : 41.41s CPU 41.95s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.81s WALL ( 152 calls) addusdens : 0.59s CPU 0.59s WALL ( 8 calls) Called by *egterg: h_psi : 25.98s CPU 26.27s WALL ( 827 calls) s_psi : 1.68s CPU 1.64s WALL ( 827 calls) g_psi : 0.02s CPU 0.05s WALL ( 656 calls) cdiaghg : 11.40s CPU 11.34s WALL ( 808 calls) cegterg:over : 1.50s CPU 1.49s WALL ( 656 calls) cegterg:upda : 0.98s CPU 1.24s WALL ( 656 calls) cegterg:last : 0.32s CPU 0.40s WALL ( 152 calls) cdiaghg:chol : 0.58s CPU 0.67s WALL ( 808 calls) cdiaghg:inve : 0.48s CPU 0.48s WALL ( 808 calls) cdiaghg:para : 0.76s CPU 0.89s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 22.35s CPU 22.62s WALL ( 827 calls) h_psi:vnl : 3.52s CPU 3.56s WALL ( 827 calls) add_vuspsi : 1.74s CPU 1.87s WALL ( 827 calls) General routines calbec : 2.42s CPU 2.27s WALL ( 979 calls) fft : 0.08s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 24.62s CPU 25.04s WALL ( 171628 calls) interpolate : 0.06s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 7.66s CPU 7.86s WALL ( 171959 calls) PWSCF : 56.15s CPU 59.20s WALL This run was terminated on: 19:25:29 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=