Program PWSCF v.5.1.1 starts on 12Nov2015 at 2:40:45 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 42 12 1810 902 138 Max 67 43 13 1813 914 140 Sum 3205 2017 583 86969 43533 6671 bravais-lattice index = 14 lattice parameter (alat) = 12.0942 a.u. unit-cell volume = 912.0362 (a.u.)^3 number of atoms/cell = 9 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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.094246 celldm(2)= 1.000000 celldm(3)= 0.595312 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 0.595312 ) 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 1.679790 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /home/autes/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: /home/autes/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 Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2399700), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4799400), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7199100), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2399700), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4799400), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7199100), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2399700), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4799400), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7199100), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2399700), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4799400), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7199100), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2399700), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4799400), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7199100), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 86969 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 43533 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 238, 86) NL pseudopotentials 0.34 Mb ( 119, 186) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1813) G-vector shells 0.01 Mb ( 840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 238, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.96052, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 45.7 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 60.6 secs total energy = -535.87531524 Ry Harris-Foulkes estimate = -536.55019976 Ry estimated scf accuracy < 1.55194356 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.1 total cpu time spent up to now is 73.2 secs total energy = -536.08934092 Ry Harris-Foulkes estimate = -536.11019228 Ry estimated scf accuracy < 0.08612626 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 87.4 secs total energy = -536.09467632 Ry Harris-Foulkes estimate = -536.09766280 Ry estimated scf accuracy < 0.02567514 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 100.2 secs total energy = -536.09692437 Ry Harris-Foulkes estimate = -536.09666042 Ry estimated scf accuracy < 0.00210950 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 5.9 total cpu time spent up to now is 119.5 secs total energy = -536.09713631 Ry Harris-Foulkes estimate = -536.09719877 Ry estimated scf accuracy < 0.00025588 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.1 total cpu time spent up to now is 131.9 secs total energy = -536.09721105 Ry Harris-Foulkes estimate = -536.09727148 Ry estimated scf accuracy < 0.00016552 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 145.0 secs total energy = -536.09722779 Ry Harris-Foulkes estimate = -536.09722869 Ry estimated scf accuracy < 0.00001469 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 155.1 secs total energy = -536.09722994 Ry Harris-Foulkes estimate = -536.09722947 Ry estimated scf accuracy < 0.00000123 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 168.7 secs total energy = -536.09723002 Ry Harris-Foulkes estimate = -536.09723007 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 180.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5411 PWs) bands (ev): -57.3905 -57.3905 -31.6044 -31.6044 -23.9724 -23.9724 -23.7860 -23.7860 -23.0630 -23.0630 -23.0079 -23.0079 -18.3532 -18.3532 -16.8148 -16.8148 -16.7669 -16.7669 -16.6768 -16.6768 -16.3585 -16.3585 -16.3022 -16.3022 -6.7643 -6.7643 -6.6252 -6.6252 -6.5484 -6.5484 -6.3768 -6.3768 -6.3693 -6.3693 -6.3281 -6.3281 -1.0145 -1.0145 0.1607 0.1607 0.1877 0.1877 0.2817 0.2817 0.3720 0.3720 0.4397 0.4397 0.7160 0.7160 1.4485 1.4485 1.4498 1.4498 1.4591 1.4591 1.9158 1.9158 1.9225 1.9225 2.1494 2.1494 2.1505 2.1505 2.4643 2.4643 3.6651 3.6651 3.6695 3.6695 3.7030 3.7030 9.2947 9.2947 9.3663 9.3663 9.7499 9.7499 11.1914 11.1914 11.5976 11.5976 12.0308 12.0308 13.1324 13.1324 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 0.2400 ( 5422 PWs) bands (ev): -57.3901 -57.3901 -31.6092 -31.6092 -23.9610 -23.9610 -23.8515 -23.8515 -23.0569 -23.0569 -23.0042 -23.0042 -18.2051 -18.2051 -16.8277 -16.8277 -16.7572 -16.7572 -16.6726 -16.6726 -16.3842 -16.3842 -16.3397 -16.3394 -6.7731 -6.7731 -6.6412 -6.6412 -6.5510 -6.5509 -6.4217 -6.4217 -6.3897 -6.3897 -6.3258 -6.3258 -0.9802 -0.9802 0.0444 0.0444 0.0455 0.0523 0.0706 0.0706 0.5642 0.5642 0.6358 0.6434 0.9272 0.9272 1.4538 1.4742 1.4742 1.4820 1.5180 1.5180 1.7287 1.7406 1.7406 1.7649 2.2740 2.2781 2.2781 2.2855 2.2919 2.2919 3.6464 3.6464 3.6687 3.6687 3.7078 3.7079 9.1909 9.4219 9.4916 9.4916 9.6494 9.6494 11.2186 11.2186 11.3847 11.6569 11.9717 11.9717 13.3455 13.3455 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 0.4799 ( 5452 PWs) bands (ev): -57.3890 -57.3890 -31.6201 -31.6201 -23.9883 -23.9883 -23.9352 -23.9352 -23.0437 -23.0437 -22.9959 -22.9959 -17.8716 -17.8716 -16.8598 -16.8598 -16.7373 -16.7373 -16.6632 -16.6632 -16.4433 -16.4433 -16.4233 -16.4229 -6.8019 -6.8019 -6.6845 -6.6845 -6.5590 -6.5589 -6.5225 -6.5225 -6.4141 -6.4141 -6.3180 -6.3180 -0.9548 -0.9548 -0.2625 -0.2625 0.0486 0.0529 0.0533 0.0533 0.7149 0.7149 0.8477 0.8632 1.0928 1.0928 1.2385 1.2504 1.2504 1.2522 1.6736 1.6736 1.8663 1.8864 1.8877 1.8877 1.9715 1.9715 2.3610 2.3716 2.3716 2.3723 3.5875 3.5875 3.6714 3.6714 3.7125 3.7125 9.1405 9.4644 9.4644 9.4897 9.7836 9.7836 10.9504 11.0505 11.0505 11.3385 12.1805 12.1805 13.8143 13.8145 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 0.7199 ( 5482 PWs) bands (ev): -57.3882 -57.3882 -31.6290 -31.6290 -24.0891 -24.0891 -23.9144 -23.9143 -23.0334 -23.0334 -22.9891 -22.9891 -17.5936 -17.5936 -16.8981 -16.8981 -16.7210 -16.7210 -16.6555 -16.6554 -16.4931 -16.4931 -16.4901 -16.4899 -6.8368 -6.8368 -6.7259 -6.7259 -6.5899 -6.5899 -6.5673 -6.5673 -6.4239 -6.4239 -6.3098 -6.3097 -1.0403 -1.0403 -0.3633 -0.3633 0.2009 0.2020 0.2035 0.2035 0.6477 0.6477 0.7467 0.7598 1.0398 1.0398 1.0886 1.0900 1.1187 1.1187 1.7919 1.7919 1.8028 1.8028 2.1727 2.1782 2.1782 2.1793 2.3505 2.3586 2.3617 2.3617 3.5313 3.5313 3.6648 3.6648 3.7059 3.7062 9.4422 9.4612 9.4612 9.7500 9.9159 9.9159 10.3623 10.4786 10.4786 10.6829 12.9592 12.9592 13.8376 13.8441 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 0.2309-0.0000 ( 5429 PWs) bands (ev): -57.3905 -57.3905 -31.6045 -31.6045 -23.9730 -23.9730 -23.7863 -23.7863 -23.0573 -23.0573 -23.0124 -23.0124 -18.3574 -18.3574 -16.8143 -16.8143 -16.7685 -16.7684 -16.6763 -16.6762 -16.3543 -16.3542 -16.3001 -16.3000 -6.7522 -6.7505 -6.6417 -6.6398 -6.5266 -6.5253 -6.3867 -6.3799 -6.3786 -6.3720 -6.3423 -6.3410 -0.9975 -0.9975 0.1558 0.1558 0.1828 0.1828 0.2581 0.2624 0.3325 0.3398 0.4205 0.4235 0.7097 0.7110 1.3452 1.3509 1.5132 1.5164 1.6003 1.6006 1.8764 1.8829 1.8943 1.8997 2.1670 2.1672 2.1766 2.1768 2.4425 2.4426 3.6260 3.6283 3.6781 3.6831 3.6996 3.7023 9.4101 9.4214 9.6207 9.6309 9.8217 9.8255 11.1894 11.1894 11.5901 11.5905 12.0527 12.0529 12.9446 12.9580 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 0.2400 ( 5456 PWs) bands (ev): -57.3901 -57.3901 -31.6094 -31.6094 -23.9616 -23.9616 -23.8517 -23.8516 -23.0518 -23.0518 -23.0086 -23.0086 -18.2092 -18.2090 -16.8255 -16.8250 -16.7597 -16.7590 -16.6733 -16.6732 -16.3804 -16.3802 -16.3376 -16.3372 -6.7617 -6.7592 -6.6560 -6.6544 -6.5334 -6.5267 -6.4276 -6.4243 -6.3964 -6.3931 -6.3428 -6.3387 -0.9552 -0.9551 0.0027 0.0049 0.0184 0.0208 0.0538 0.0600 0.5640 0.5704 0.6378 0.6458 0.9199 0.9252 1.4018 1.4126 1.4673 1.4787 1.5867 1.5878 1.7442 1.7460 1.7702 1.7841 2.2601 2.2619 2.2772 2.2815 2.3125 2.3158 3.6382 3.6451 3.6578 3.6661 3.7056 3.7071 9.2408 9.4738 9.6222 9.6743 9.8149 9.8686 11.2245 11.2306 11.3752 11.6543 11.9921 12.0033 13.2275 13.2495 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 0.4799 ( 5468 PWs) bands (ev): -57.3890 -57.3890 -31.6202 -31.6202 -23.9881 -23.9881 -23.9356 -23.9356 -23.0396 -23.0396 -22.9999 -22.9999 -17.8754 -17.8749 -16.8531 -16.8528 -16.7411 -16.7409 -16.6663 -16.6663 -16.4405 -16.4403 -16.4213 -16.4208 -6.7913 -6.7883 -6.6959 -6.6953 -6.5493 -6.5404 -6.5181 -6.5163 -6.4230 -6.4173 -6.3349 -6.3327 -0.9302 -0.9302 -0.2967 -0.2966 0.0064 0.0121 0.0212 0.0254 0.7477 0.7549 0.8823 0.9010 1.0784 1.0799 1.1951 1.2118 1.2199 1.2243 1.7056 1.7079 1.8674 1.8844 1.8944 1.9051 2.0047 2.0082 2.3543 2.3621 2.3669 2.3687 3.5950 3.5967 3.6735 3.6765 3.7165 3.7183 9.1839 9.5036 9.5306 9.5660 9.9146 9.9781 10.9457 11.0661 11.0775 11.3441 12.2489 12.2599 13.5427 13.5879 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 0.7199 ( 5469 PWs) bands (ev): -57.3882 -57.3882 -31.6289 -31.6289 -24.0888 -24.0888 -23.9145 -23.9144 -23.0300 -23.0300 -22.9929 -22.9929 -17.5974 -17.5971 -16.8874 -16.8869 -16.7263 -16.7259 -16.6606 -16.6603 -16.4916 -16.4914 -16.4876 -16.4874 -6.8257 -6.8243 -6.7364 -6.7360 -6.5856 -6.5828 -6.5528 -6.5512 -6.4303 -6.4279 -6.3262 -6.3256 -1.0601 -1.0600 -0.3383 -0.3378 0.1524 0.1534 0.1754 0.1766 0.6523 0.6589 0.7202 0.7374 1.0273 1.0380 1.0951 1.1164 1.1360 1.1617 1.8104 1.8134 1.8159 1.8179 2.1672 2.1737 2.1785 2.1806 2.3250 2.3301 2.3638 2.3658 3.5420 3.5427 3.6783 3.6808 3.7186 3.7206 9.4504 9.5483 9.5733 9.7950 9.9545 10.0250 10.3620 10.4993 10.5364 10.7016 13.0806 13.0871 13.4737 13.5012 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 0.4619-0.0000 ( 5454 PWs) bands (ev): -57.3905 -57.3905 -31.6046 -31.6046 -23.9739 -23.9739 -23.7867 -23.7867 -23.0450 -23.0449 -23.0228 -23.0228 -18.3642 -18.3642 -16.8137 -16.8136 -16.7706 -16.7705 -16.6752 -16.6751 -16.3479 -16.3477 -16.2967 -16.2965 -6.7285 -6.7226 -6.6752 -6.6691 -6.4836 -6.4779 -6.4233 -6.4155 -6.3765 -6.3721 -6.3561 -6.3535 -0.9727 -0.9727 0.1482 0.1482 0.1752 0.1753 0.2055 0.2113 0.2778 0.2862 0.3963 0.3992 0.7258 0.7274 1.3382 1.3445 1.5644 1.5662 1.7159 1.7185 1.7959 1.8062 1.8641 1.8689 2.1941 2.1942 2.2346 2.2347 2.3931 2.3932 3.5592 3.5602 3.7009 3.7065 3.7105 3.7152 9.4957 9.4978 9.9308 9.9465 10.4573 10.4946 11.1994 11.2004 11.5708 11.5816 11.7284 11.7416 12.3914 12.4064 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 0.2400 ( 5427 PWs) bands (ev): -57.3901 -57.3901 -31.6093 -31.6093 -23.9623 -23.9623 -23.8517 -23.8516 -23.0404 -23.0404 -23.0187 -23.0186 -18.2159 -18.2152 -16.8218 -16.8204 -16.7636 -16.7617 -16.6742 -16.6741 -16.3746 -16.3742 -16.3342 -16.3338 -6.7412 -6.7295 -6.6881 -6.6804 -6.4988 -6.4818 -6.4485 -6.4384 -6.4014 -6.3996 -6.3687 -6.3498 -0.9170 -0.9169 -0.0697 -0.0686 -0.0248 -0.0187 0.0376 0.0496 0.5588 0.5703 0.6358 0.6420 0.9280 0.9421 1.3747 1.3863 1.4224 1.4306 1.6324 1.6455 1.7561 1.7638 1.8245 1.8406 2.2661 2.2696 2.2763 2.2795 2.3217 2.3247 3.5931 3.5960 3.6821 3.6861 3.7165 3.7183 9.3112 9.5398 9.7562 9.8233 10.4658 10.5544 11.2556 11.2847 11.3483 11.6349 11.8249 11.8468 12.5644 12.5939 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 0.4799 ( 5447 PWs) bands (ev): -57.3890 -57.3890 -31.6201 -31.6201 -23.9878 -23.9877 -23.9360 -23.9360 -23.0301 -23.0301 -23.0093 -23.0092 -17.8815 -17.8803 -16.8411 -16.8402 -16.7478 -16.7475 -16.6716 -16.6715 -16.4365 -16.4360 -16.4176 -16.4171 -6.7737 -6.7591 -6.7240 -6.7154 -6.5457 -6.5208 -6.5043 -6.5019 -6.4263 -6.4201 -6.3625 -6.3506 -0.8936 -0.8935 -0.3497 -0.3495 -0.0565 -0.0479 -0.0232 -0.0172 0.7864 0.8146 0.9413 0.9659 1.0527 1.0647 1.1209 1.1407 1.1673 1.1769 1.7731 1.7794 1.8532 1.8679 1.9286 1.9455 2.0521 2.0562 2.3371 2.3422 2.3596 2.3603 3.6072 3.6115 3.6775 3.6831 3.7265 3.7292 9.2327 9.5634 9.6040 9.7244 10.2309 10.3845 10.9220 11.0864 11.1706 11.3487 12.2960 12.3013 13.0080 13.0486 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 0.7199 ( 5429 PWs) bands (ev): -57.3882 -57.3882 -31.6288 -31.6288 -24.0882 -24.0882 -23.9146 -23.9146 -23.0218 -23.0218 -23.0017 -23.0017 -17.6035 -17.6026 -16.8675 -16.8661 -16.7369 -16.7360 -16.6693 -16.6688 -16.4900 -16.4897 -16.4825 -16.4823 -6.8054 -6.7986 -6.7610 -6.7565 -6.5818 -6.5714 -6.5366 -6.5341 -6.4274 -6.4246 -6.3520 -6.3485 -1.0929 -1.0929 -0.2962 -0.2953 0.0713 0.0724 0.1325 0.1348 0.6500 0.6635 0.6833 0.7123 1.0252 1.0323 1.0931 1.1233 1.2021 1.2200 1.8269 1.8302 1.8857 1.8863 2.1349 2.1456 2.1767 2.1788 2.2748 2.2811 2.3758 2.3766 3.5664 3.5677 3.6977 3.7017 3.7379 3.7411 9.4508 9.6854 9.7156 9.8381 10.1191 10.2399 10.3586 10.5499 10.6818 10.7556 12.9852 12.9980 13.0267 13.0406 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 ( 5430 PWs) bands (ev): -57.3905 -57.3905 -31.6045 -31.6045 -23.9737 -23.9737 -23.7866 -23.7866 -23.0481 -23.0481 -23.0200 -23.0200 -18.3629 -18.3629 -16.8136 -16.8136 -16.7702 -16.7702 -16.6754 -16.6754 -16.3489 -16.3489 -16.2973 -16.2973 -6.7341 -6.7341 -6.6631 -6.6631 -6.4927 -6.4927 -6.4051 -6.4051 -6.3803 -6.3803 -6.3497 -6.3497 -0.9777 -0.9777 0.1498 0.1498 0.1767 0.1767 0.2223 0.2223 0.2883 0.2883 0.4025 0.4025 0.7201 0.7201 1.3503 1.3503 1.5462 1.5462 1.6927 1.6927 1.8306 1.8306 1.8637 1.8637 2.1957 2.1957 2.2133 2.2133 2.4061 2.4061 3.5930 3.5930 3.6786 3.6786 3.7127 3.7127 9.5006 9.5006 9.8897 9.8897 10.2312 10.2312 11.1910 11.1910 11.5814 11.5814 11.9634 11.9634 12.5711 12.5711 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 0.2400 ( 5437 PWs) bands (ev): -57.3901 -57.3901 -31.6093 -31.6093 -23.9622 -23.9622 -23.8517 -23.8516 -23.0433 -23.0433 -23.0160 -23.0160 -18.2145 -18.2141 -16.8223 -16.8214 -16.7626 -16.7615 -16.6740 -16.6740 -16.3755 -16.3753 -16.3349 -16.3345 -6.7448 -6.7431 -6.6790 -6.6721 -6.5081 -6.4940 -6.4394 -6.4248 -6.4147 -6.3957 -6.3591 -6.3490 -0.9246 -0.9245 -0.0388 -0.0387 -0.0239 -0.0208 0.0350 0.0355 0.5626 0.5708 0.6360 0.6434 0.9291 0.9364 1.3707 1.3820 1.4346 1.4463 1.6385 1.6444 1.7597 1.7696 1.8037 1.8107 2.2613 2.2628 2.2814 2.2850 2.3178 2.3219 3.6233 3.6242 3.6654 3.6663 3.7104 3.7110 9.3154 9.5535 9.7219 9.7658 10.2817 10.3512 11.2458 11.2573 11.3588 11.6484 11.9498 11.9605 12.8145 12.8245 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 0.4799 ( 5449 PWs) bands (ev): -57.3890 -57.3890 -31.6201 -31.6201 -23.9878 -23.9877 -23.9360 -23.9359 -23.0325 -23.0325 -23.0069 -23.0069 -17.8802 -17.8794 -16.8434 -16.8429 -16.7462 -16.7460 -16.6706 -16.6706 -16.4368 -16.4367 -16.4185 -16.4181 -6.7756 -6.7728 -6.7170 -6.7079 -6.5456 -6.5335 -6.5058 -6.4916 -6.4355 -6.4184 -6.3530 -6.3470 -0.9003 -0.9003 -0.3370 -0.3363 -0.0466 -0.0439 -0.0154 -0.0149 0.7942 0.8011 0.9257 0.9452 1.0651 1.0690 1.1395 1.1569 1.1762 1.1775 1.7582 1.7637 1.8814 1.8959 1.9030 1.9109 2.0413 2.0456 2.3441 2.3507 2.3590 2.3619 3.6096 3.6113 3.6770 3.6778 3.7237 3.7248 9.2480 9.5531 9.6249 9.6488 10.1392 10.2758 10.9315 11.0902 11.1323 11.3493 12.3149 12.3231 13.2026 13.2281 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 0.7199 ( 5456 PWs) bands (ev): -57.3882 -57.3882 -31.6289 -31.6289 -24.0884 -24.0883 -23.9146 -23.9146 -23.0238 -23.0238 -22.9996 -22.9996 -17.6022 -17.6017 -16.8715 -16.8707 -16.7339 -16.7337 -16.6677 -16.6677 -16.4893 -16.4893 -16.4843 -16.4842 -6.8097 -6.8081 -6.7544 -6.7508 -6.5835 -6.5816 -6.5329 -6.5288 -6.4347 -6.4293 -6.3435 -6.3417 -1.0862 -1.0862 -0.3052 -0.3044 0.0951 0.0961 0.1308 0.1319 0.6557 0.6616 0.6914 0.7036 1.0356 1.0412 1.0982 1.1067 1.1981 1.2028 1.8264 1.8276 1.8656 1.8663 2.1537 2.1620 2.1777 2.1779 2.2962 2.3026 2.3567 2.3595 3.5615 3.5621 3.6961 3.6964 3.7348 3.7358 9.5116 9.5974 9.7271 9.8644 10.0002 10.2017 10.3599 10.5510 10.6086 10.7440 13.0063 13.0116 13.2941 13.3035 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 0.5774-0.0000 ( 5442 PWs) bands (ev): -57.3905 -57.3905 -31.6045 -31.6045 -23.9742 -23.9742 -23.7868 -23.7868 -23.0385 -23.0385 -23.0287 -23.0287 -18.3663 -18.3663 -16.8131 -16.8131 -16.7713 -16.7713 -16.6749 -16.6749 -16.3457 -16.3457 -16.2957 -16.2957 -6.7228 -6.7228 -6.6796 -6.6796 -6.4602 -6.4602 -6.4324 -6.4324 -6.3822 -6.3822 -6.3514 -6.3514 -0.9671 -0.9671 0.1463 0.1463 0.1730 0.1730 0.1973 0.1973 0.2557 0.2557 0.3921 0.3921 0.7329 0.7329 1.3929 1.3929 1.5173 1.5173 1.7704 1.7704 1.7802 1.7802 1.8417 1.8417 2.2153 2.2153 2.2437 2.2437 2.3738 2.3738 3.5863 3.5863 3.6802 3.6802 3.7114 3.7114 9.5571 9.5571 9.9707 9.9707 10.8197 10.8197 11.3275 11.3275 11.5237 11.5237 11.5997 11.5997 12.1712 12.1712 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 0.2400 ( 5439 PWs) bands (ev): -57.3901 -57.3901 -31.6093 -31.6093 -23.9626 -23.9626 -23.8517 -23.8517 -23.0342 -23.0342 -23.0244 -23.0244 -18.2178 -18.2174 -16.8201 -16.8192 -16.7643 -16.7631 -16.6745 -16.6745 -16.3726 -16.3723 -16.3333 -16.3329 -6.7363 -6.7290 -6.7010 -6.6817 -6.4871 -6.4757 -6.4434 -6.4387 -6.4149 -6.4039 -6.3637 -6.3530 -0.9074 -0.9074 -0.0656 -0.0633 -0.0428 -0.0368 0.0100 0.0170 0.5612 0.5677 0.6331 0.6400 0.9433 0.9518 1.3689 1.3811 1.3919 1.3975 1.6813 1.6943 1.7573 1.7626 1.8253 1.8340 2.2676 2.2684 2.2901 2.2904 2.3136 2.3157 3.6161 3.6178 3.6845 3.6870 3.6966 3.6967 9.3662 9.6077 9.7905 9.8295 10.6991 10.7783 11.3130 11.3314 11.3916 11.6171 11.8239 11.8260 12.3467 12.3535 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 0.4799 ( 5431 PWs) bands (ev): -57.3890 -57.3890 -31.6201 -31.6201 -23.9876 -23.9875 -23.9361 -23.9361 -23.0245 -23.0245 -23.0148 -23.0148 -17.8831 -17.8823 -16.8368 -16.8363 -16.7496 -16.7494 -16.6735 -16.6735 -16.4346 -16.4343 -16.4169 -16.4165 -6.7676 -6.7568 -6.7403 -6.7144 -6.5465 -6.5360 -6.4980 -6.4739 -6.4289 -6.4255 -6.3612 -6.3535 -0.8832 -0.8831 -0.3589 -0.3588 -0.0750 -0.0683 -0.0502 -0.0458 0.8193 0.8381 0.9500 0.9735 1.0610 1.0761 1.1060 1.1144 1.1353 1.1436 1.8131 1.8178 1.8676 1.8792 1.9161 1.9302 2.0588 2.0613 2.3386 2.3436 2.3552 2.3553 3.6199 3.6224 3.6815 3.6836 3.7234 3.7251 9.2905 9.6305 9.6324 9.7219 10.3279 10.4451 10.9120 11.1150 11.1853 11.3458 12.3969 12.4049 12.8200 12.8309 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 0.7199 ( 5441 PWs) bands (ev): -57.3882 -57.3882 -31.6289 -31.6289 -24.0881 -24.0881 -23.9147 -23.9147 -23.0166 -23.0166 -23.0071 -23.0071 -17.6051 -17.6046 -16.8604 -16.8595 -16.7394 -16.7391 -16.6726 -16.6726 -16.4877 -16.4875 -16.4826 -16.4825 -6.7984 -6.7931 -6.7731 -6.7623 -6.5865 -6.5819 -6.5256 -6.5147 -6.4294 -6.4285 -6.3512 -6.3489 -1.1022 -1.1021 -0.2852 -0.2847 0.0615 0.0620 0.0994 0.1006 0.6533 0.6569 0.6726 0.6878 1.0411 1.0501 1.0933 1.1124 1.2264 1.2295 1.8352 1.8370 1.9125 1.9135 2.1393 2.1489 2.1730 2.1738 2.2827 2.2884 2.3474 2.3486 3.5767 3.5772 3.7046 3.7049 3.7434 3.7447 9.5368 9.7125 9.7348 9.9018 10.1383 10.2408 10.3546 10.5864 10.6801 10.7514 12.9581 12.9588 13.0158 13.0177 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 4.9601 ev ! total energy = -536.09723017 Ry Harris-Foulkes estimate = -536.09723010 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.97832419 Ry hartree contribution = 164.77148109 Ry xc contribution = -121.99577497 Ry ewald contribution = -321.89461211 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2HfF6.save init_run : 6.68s CPU 20.09s WALL ( 1 calls) electrons : 129.86s CPU 135.02s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 4.48s WALL ( 1 calls) potinit : 0.37s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 110.07s CPU 111.78s WALL ( 10 calls) sum_band : 15.88s CPU 16.16s WALL ( 10 calls) v_of_rho : 0.36s CPU 1.07s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.34s CPU 0.67s WALL ( 11 calls) newd : 3.59s CPU 3.64s WALL ( 11 calls) mix_rho : 0.24s CPU 1.56s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 420 calls) cegterg : 106.97s CPU 108.49s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.59s WALL ( 200 calls) addusdens : 1.32s CPU 1.32s WALL ( 10 calls) Called by *egterg: h_psi : 53.25s CPU 54.30s WALL ( 806 calls) s_psi : 5.97s CPU 6.05s WALL ( 806 calls) g_psi : 0.09s CPU 0.10s WALL ( 586 calls) cdiaghg : 30.94s CPU 31.50s WALL ( 786 calls) cegterg:over : 8.21s CPU 8.08s WALL ( 586 calls) cegterg:upda : 1.85s CPU 1.98s WALL ( 586 calls) cegterg:last : 1.07s CPU 1.12s WALL ( 200 calls) Called by h_psi: h_psi:vloc : 41.08s CPU 41.47s WALL ( 806 calls) h_psi:vnl : 12.08s CPU 12.69s WALL ( 806 calls) add_vuspsi : 4.55s CPU 4.79s WALL ( 806 calls) General routines calbec : 10.51s CPU 10.79s WALL ( 1006 calls) fft : 0.67s CPU 2.22s WALL ( 325 calls) ffts : 0.05s CPU 0.05s WALL ( 84 calls) fftw : 47.97s CPU 48.14s WALL ( 206560 calls) interpolate : 0.11s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 29.46s CPU 29.54s WALL ( 206969 calls) PWSCF : 2m27.30s CPU 3m14.68s WALL This run was terminated on: 2:43:59 12Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=