Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:35 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 81 52 14 2823 1412 212 Max 82 53 15 2828 1424 217 Sum 2941 1879 517 101727 51107 7701 bravais-lattice index = 14 lattice parameter (alat) = 11.6407 a.u. unit-cell volume = 1068.8964 (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)= 11.640712 celldm(2)= 1.000000 celldm(3)= 0.782468 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 0.782468 ) 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 1.278008 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2130014), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4260028), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6390041), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2130014), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4260028), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6390041), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2130014), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4260028), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6390041), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2130014), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4260028), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6390041), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2130014), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4260028), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6390041), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2130014), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4260028), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2130014), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4260028), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 101727 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 51107 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 364, 76) NL pseudopotentials 0.47 Mb ( 182, 168) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2828) G-vector shells 0.01 Mb ( 1305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 364, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.95214, renormalised to 64.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 9.5 secs total energy = -420.75985010 Ry Harris-Foulkes estimate = -421.91846206 Ry estimated scf accuracy < 1.50130842 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 3.6 total cpu time spent up to now is 16.2 secs total energy = -420.72341189 Ry Harris-Foulkes estimate = -422.20403387 Ry estimated scf accuracy < 3.55814014 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 3.2 total cpu time spent up to now is 22.2 secs total energy = -421.49684861 Ry Harris-Foulkes estimate = -421.52561336 Ry estimated scf accuracy < 0.08062433 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 5.2 total cpu time spent up to now is 28.2 secs total energy = -421.49900620 Ry Harris-Foulkes estimate = -421.50537682 Ry estimated scf accuracy < 0.01383330 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 4.6 total cpu time spent up to now is 34.5 secs total energy = -421.50240373 Ry Harris-Foulkes estimate = -421.50272674 Ry estimated scf accuracy < 0.00077822 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 4.7 total cpu time spent up to now is 40.5 secs total energy = -421.50254256 Ry Harris-Foulkes estimate = -421.50255634 Ry estimated scf accuracy < 0.00002230 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 2.8 total cpu time spent up to now is 46.2 secs total energy = -421.50255045 Ry Harris-Foulkes estimate = -421.50255183 Ry estimated scf accuracy < 0.00000311 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.2 total cpu time spent up to now is 51.2 secs total energy = -421.50255128 Ry Harris-Foulkes estimate = -421.50255134 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 2.3 total cpu time spent up to now is 56.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6411 PWs) bands (ev): -21.2943 -21.2943 -21.2122 -21.2122 -18.8170 -18.8170 -18.5807 -18.5807 -18.5807 -18.5807 -18.4051 -18.4051 -18.3769 -18.3769 -18.2945 -18.2945 -6.1209 -6.1209 -5.8813 -5.8813 -5.3541 -5.3541 -5.2325 -5.2325 -5.0271 -5.0271 -4.9839 -4.9839 -1.2786 -1.2786 -1.2719 -1.2719 -1.2158 -1.2158 -0.9454 -0.9454 -0.8385 -0.8385 -0.8243 -0.8243 -0.3023 -0.3023 -0.2604 -0.2604 -0.2506 -0.2506 0.1752 0.1752 0.2950 0.2950 0.3110 0.3110 0.6902 0.6902 0.7221 0.7221 0.7455 0.7455 0.7721 0.7721 0.8182 0.8182 0.8968 0.8968 6.7197 6.7197 7.2683 7.2683 7.3080 7.3080 8.4464 8.4464 11.2844 11.2844 11.3202 11.3202 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 0.2130 ( 6351 PWs) bands (ev): -21.2862 -21.2862 -21.2130 -21.2130 -18.8186 -18.8186 -18.5863 -18.5863 -18.5862 -18.5862 -18.3990 -18.3990 -18.3705 -18.3705 -18.3046 -18.3046 -6.1129 -6.1129 -5.9021 -5.9021 -5.3463 -5.3463 -5.2153 -5.2153 -5.0580 -5.0580 -5.0099 -5.0099 -1.2809 -1.2809 -1.2727 -1.2727 -1.2067 -1.2067 -0.9007 -0.9007 -0.8836 -0.8836 -0.8704 -0.8704 -0.2746 -0.2746 -0.2183 -0.2183 -0.1968 -0.1968 0.1946 0.1946 0.3509 0.3509 0.3650 0.3650 0.6326 0.6326 0.7014 0.7014 0.7324 0.7324 0.7668 0.7668 0.7961 0.7961 0.8756 0.8756 6.8011 6.8011 7.2852 7.2852 7.3260 7.3260 8.7183 8.7183 11.1476 11.1477 11.1773 11.1775 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 0.4260 ( 6362 PWs) bands (ev): -21.2680 -21.2680 -21.2165 -21.2165 -18.8218 -18.8218 -18.5964 -18.5964 -18.5964 -18.5964 -18.3883 -18.3883 -18.3586 -18.3586 -18.3243 -18.3243 -6.0919 -6.0919 -5.9483 -5.9483 -5.3218 -5.3218 -5.1781 -5.1781 -5.1278 -5.1278 -5.0639 -5.0639 -1.2844 -1.2844 -1.2756 -1.2756 -1.1998 -1.1998 -0.9666 -0.9666 -0.9483 -0.9483 -0.6967 -0.6967 -0.2485 -0.2485 -0.1773 -0.1773 -0.1636 -0.1636 0.2368 0.2368 0.3992 0.3992 0.4732 0.4732 0.4875 0.4875 0.6758 0.6758 0.7235 0.7235 0.7854 0.7854 0.8121 0.8121 0.8304 0.8304 6.9725 6.9725 7.3194 7.3194 7.3635 7.3635 9.3965 9.3965 10.8215 10.8215 10.8475 10.8475 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 0.0000-0.6390 ( 6392 PWs) bands (ev): -21.2566 -21.2566 -21.2204 -21.2204 -18.8234 -18.8234 -18.6011 -18.6011 -18.6011 -18.6011 -18.3840 -18.3840 -18.3531 -18.3531 -18.3336 -18.3336 -6.0756 -6.0756 -5.9770 -5.9770 -5.2990 -5.2990 -5.1730 -5.1730 -5.1529 -5.1529 -5.0973 -5.0973 -1.2861 -1.2861 -1.2789 -1.2789 -1.1794 -1.1794 -1.0003 -1.0003 -0.9799 -0.9799 -0.4775 -0.4775 -0.3844 -0.3844 -0.2007 -0.2007 -0.1407 -0.1407 0.2589 0.2589 0.3240 0.3240 0.5381 0.5381 0.5406 0.5406 0.7320 0.7320 0.7403 0.7403 0.7602 0.7602 0.7737 0.7737 0.8029 0.8029 7.0657 7.0657 7.3368 7.3368 7.3836 7.3836 9.9457 9.9457 10.6848 10.6848 10.7140 10.7140 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 ( 6387 PWs) bands (ev): -21.2852 -21.2852 -21.2177 -21.2177 -18.8153 -18.8153 -18.5981 -18.5981 -18.5790 -18.5790 -18.4134 -18.4134 -18.3836 -18.3836 -18.2728 -18.2728 -6.0891 -6.0891 -5.8943 -5.8943 -5.3047 -5.3047 -5.2093 -5.2093 -5.0238 -5.0238 -4.9960 -4.9960 -1.4062 -1.4062 -1.2949 -1.2949 -1.1811 -1.1811 -0.9511 -0.9511 -0.8789 -0.8789 -0.7998 -0.7998 -0.2643 -0.2643 -0.2260 -0.2260 -0.0727 -0.0727 0.0900 0.0900 0.2670 0.2670 0.3405 0.3405 0.5591 0.5591 0.6793 0.6793 0.7123 0.7123 0.7372 0.7372 0.8204 0.8204 0.8502 0.8502 6.7645 6.7645 7.3061 7.3061 7.3599 7.3599 8.8073 8.8073 10.9063 10.9064 11.2948 11.2949 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 0.2130 ( 6367 PWs) bands (ev): -21.2781 -21.2781 -21.2177 -21.2177 -18.8134 -18.8134 -18.6049 -18.6049 -18.5840 -18.5840 -18.4082 -18.4082 -18.3781 -18.3781 -18.2837 -18.2837 -6.0850 -6.0850 -5.9115 -5.9115 -5.3060 -5.3060 -5.1934 -5.1934 -5.0582 -5.0582 -5.0056 -5.0056 -1.4036 -1.4036 -1.2970 -1.2970 -1.2045 -1.2045 -0.9270 -0.9270 -0.8480 -0.8480 -0.8204 -0.8204 -0.2523 -0.2523 -0.2066 -0.2066 -0.0682 -0.0682 0.1003 0.1003 0.3313 0.3313 0.3688 0.3688 0.5482 0.5482 0.6593 0.6593 0.6961 0.6961 0.7651 0.7651 0.7878 0.7878 0.8311 0.8311 6.8404 6.8404 7.3201 7.3201 7.3684 7.3684 9.0411 9.0411 10.9181 10.9181 11.1419 11.1419 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 0.4260 ( 6357 PWs) bands (ev): -21.2622 -21.2622 -21.2193 -21.2193 -18.8092 -18.8092 -18.6164 -18.6164 -18.5948 -18.5948 -18.3999 -18.3999 -18.3670 -18.3670 -18.3054 -18.3054 -6.0725 -6.0725 -5.9493 -5.9493 -5.2952 -5.2952 -5.1783 -5.1783 -5.1055 -5.1055 -5.0444 -5.0444 -1.3909 -1.3909 -1.2967 -1.2967 -1.2065 -1.2065 -0.9765 -0.9765 -0.8959 -0.8959 -0.6317 -0.6317 -0.2684 -0.2684 -0.1767 -0.1767 -0.1181 -0.1181 0.1375 0.1375 0.3762 0.3762 0.4661 0.4661 0.5321 0.5321 0.6114 0.6114 0.6882 0.6882 0.7637 0.7637 0.7849 0.7849 0.8260 0.8260 7.0053 7.0053 7.3425 7.3425 7.3932 7.3932 9.6044 9.6044 10.8159 10.8159 10.8619 10.8619 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 0.2309-0.6390 ( 6356 PWs) bands (ev): -21.2524 -21.2524 -21.2220 -21.2220 -18.8067 -18.8067 -18.6214 -18.6214 -18.6005 -18.6005 -18.3972 -18.3972 -18.3616 -18.3616 -18.3155 -18.3155 -6.0609 -6.0609 -5.9732 -5.9732 -5.2763 -5.2763 -5.1964 -5.1964 -5.1049 -5.1049 -5.0772 -5.0772 -1.3793 -1.3793 -1.2906 -1.2906 -1.1289 -1.1289 -1.0602 -1.0602 -0.9494 -0.9494 -0.4414 -0.4414 -0.3128 -0.3128 -0.2379 -0.2379 -0.1593 -0.1593 0.1663 0.1663 0.4053 0.4053 0.4557 0.4557 0.5226 0.5226 0.6848 0.6848 0.7163 0.7163 0.7409 0.7409 0.7794 0.7794 0.7981 0.7981 7.0959 7.0959 7.3515 7.3515 7.4100 7.4100 10.0886 10.0886 10.6542 10.6543 10.7933 10.7934 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 ( 6378 PWs) bands (ev): -21.2655 -21.2655 -21.2313 -21.2313 -18.8127 -18.8127 -18.6204 -18.6204 -18.5762 -18.5762 -18.4319 -18.4319 -18.3913 -18.3913 -18.2416 -18.2416 -6.0257 -6.0257 -5.9276 -5.9276 -5.2314 -5.2314 -5.1399 -5.1399 -5.0448 -5.0448 -5.0097 -5.0097 -1.5772 -1.5772 -1.3249 -1.3249 -1.2075 -1.2075 -1.0189 -1.0189 -0.7304 -0.7304 -0.6749 -0.6749 -0.2412 -0.2412 -0.2073 -0.2073 -0.0694 -0.0694 -0.0170 -0.0170 0.2677 0.2677 0.3675 0.3675 0.4405 0.4405 0.6391 0.6391 0.6627 0.6627 0.7022 0.7022 0.7740 0.7740 0.7895 0.7895 6.8197 6.8197 7.3560 7.3560 7.4520 7.4520 9.7292 9.7292 10.4996 10.4996 10.8376 10.8376 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 0.2130 ( 6377 PWs) bands (ev): -21.2606 -21.2606 -21.2296 -21.2296 -18.8046 -18.8046 -18.6274 -18.6274 -18.5820 -18.5820 -18.4312 -18.4312 -18.3853 -18.3853 -18.2534 -18.2534 -6.0296 -6.0296 -5.9370 -5.9370 -5.2468 -5.2468 -5.1300 -5.1300 -5.0698 -5.0698 -5.0071 -5.0071 -1.5544 -1.5544 -1.3239 -1.3239 -1.2110 -1.2110 -1.0323 -1.0323 -0.7515 -0.7515 -0.6403 -0.6403 -0.2478 -0.2478 -0.1933 -0.1933 -0.0625 -0.0625 0.0273 0.0273 0.2005 0.2005 0.4257 0.4257 0.4597 0.4597 0.6234 0.6234 0.6865 0.6865 0.7282 0.7282 0.7384 0.7384 0.7907 0.7907 6.8936 6.8936 7.3609 7.3609 7.4506 7.4506 9.8519 9.8519 10.4843 10.4843 11.0156 11.0157 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 0.4260 ( 6379 PWs) bands (ev): -21.2498 -21.2498 -21.2270 -21.2270 -18.7870 -18.7870 -18.6400 -18.6400 -18.5937 -18.5937 -18.4326 -18.4326 -18.3733 -18.3733 -18.2771 -18.2771 -6.0346 -6.0346 -5.9572 -5.9572 -5.2615 -5.2615 -5.1501 -5.1501 -5.0777 -5.0777 -5.0230 -5.0230 -1.5383 -1.5383 -1.3152 -1.3152 -1.2217 -1.2217 -0.9678 -0.9678 -0.8169 -0.8169 -0.4989 -0.4989 -0.3716 -0.3716 -0.1710 -0.1710 -0.0355 -0.0355 0.0291 0.0291 0.1734 0.1734 0.5166 0.5166 0.5348 0.5348 0.6005 0.6005 0.6444 0.6444 0.7133 0.7133 0.7319 0.7319 0.8363 0.8363 7.0536 7.0536 7.3661 7.3661 7.4547 7.4547 10.0447 10.0447 10.6417 10.6417 10.9914 10.9914 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 0.4619-0.6390 ( 6386 PWs) bands (ev): -21.2434 -21.2434 -21.2267 -21.2267 -18.7772 -18.7772 -18.6459 -18.6459 -18.5995 -18.5995 -18.4352 -18.4352 -18.3672 -18.3672 -18.2887 -18.2887 -6.0332 -6.0332 -5.9705 -5.9705 -5.2588 -5.2588 -5.1742 -5.1742 -5.0691 -5.0691 -5.0416 -5.0416 -1.5429 -1.5429 -1.3062 -1.3062 -1.1544 -1.1544 -0.9801 -0.9801 -0.8596 -0.8596 -0.4783 -0.4783 -0.2908 -0.2908 -0.1775 -0.1775 -0.1312 -0.1312 -0.0073 -0.0073 0.2345 0.2345 0.5213 0.5213 0.5542 0.5542 0.6153 0.6153 0.6464 0.6464 0.6924 0.6924 0.7809 0.7809 0.8179 0.8179 7.1399 7.1399 7.3674 7.3674 7.4606 7.4606 10.2534 10.2534 10.6711 10.6711 10.9313 10.9313 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 ( 6385 PWs) bands (ev): -21.2704 -21.2704 -21.2276 -21.2276 -18.8128 -18.8128 -18.6131 -18.6131 -18.5828 -18.5828 -18.4240 -18.4240 -18.3916 -18.3916 -18.2475 -18.2475 -6.0405 -6.0405 -5.9184 -5.9184 -5.2428 -5.2428 -5.1634 -5.1634 -5.0380 -5.0380 -5.0026 -5.0026 -1.5113 -1.5113 -1.3608 -1.3608 -1.1918 -1.1918 -0.9513 -0.9513 -0.8963 -0.8963 -0.6802 -0.6802 -0.2356 -0.2356 -0.1806 -0.1806 -0.0498 -0.0498 0.0978 0.0978 0.2108 0.2108 0.3891 0.3891 0.4290 0.4290 0.6201 0.6201 0.6525 0.6525 0.7279 0.7279 0.7585 0.7585 0.8225 0.8225 6.8120 6.8120 7.3549 7.3549 7.4255 7.4255 9.4524 9.4524 10.6297 10.6297 11.0119 11.0119 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 0.2130 ( 6392 PWs) bands (ev): -21.2649 -21.2649 -21.2264 -21.2264 -18.8054 -18.8054 -18.6201 -18.6201 -18.5893 -18.5893 -18.4218 -18.4218 -18.3865 -18.3865 -18.2586 -18.2586 -6.0410 -6.0410 -5.9305 -5.9305 -5.2490 -5.2490 -5.1621 -5.1621 -5.0580 -5.0580 -5.0078 -5.0078 -1.5023 -1.5023 -1.3548 -1.3548 -1.1781 -1.1781 -0.9784 -0.9784 -0.8681 -0.8681 -0.6626 -0.6626 -0.2455 -0.2455 -0.2074 -0.2074 -0.0296 -0.0296 0.0826 0.0826 0.2491 0.2491 0.3931 0.3931 0.4662 0.4662 0.6045 0.6045 0.6712 0.6712 0.7156 0.7156 0.7862 0.7862 0.7973 0.7973 6.8859 6.8859 7.3586 7.3586 7.4298 7.4298 9.6027 9.6027 10.6761 10.6761 11.0062 11.0062 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 0.4260 ( 6392 PWs) bands (ev): -21.2527 -21.2527 -21.2251 -21.2251 -18.7900 -18.7900 -18.6337 -18.6337 -18.6009 -18.6009 -18.4179 -18.4179 -18.3771 -18.3771 -18.2820 -18.2820 -6.0395 -6.0395 -5.9572 -5.9572 -5.2556 -5.2556 -5.1712 -5.1712 -5.0812 -5.0812 -5.0285 -5.0285 -1.4827 -1.4827 -1.3499 -1.3499 -1.1596 -1.1596 -0.9935 -0.9935 -0.8801 -0.8801 -0.5230 -0.5230 -0.3200 -0.3200 -0.2086 -0.2086 -0.0351 -0.0351 0.0208 0.0208 0.3181 0.3181 0.4537 0.4537 0.5418 0.5418 0.5861 0.5861 0.6582 0.6582 0.6868 0.6868 0.7758 0.7758 0.8275 0.8275 7.0468 7.0468 7.3664 7.3664 7.4385 7.4385 9.9792 9.9792 10.6800 10.6800 10.9246 10.9246 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 0.3464-0.6390 ( 6382 PWs) bands (ev): -21.2455 -21.2455 -21.2255 -21.2255 -18.7820 -18.7820 -18.6403 -18.6403 -18.6062 -18.6062 -18.4159 -18.4159 -18.3729 -18.3729 -18.2943 -18.2943 -6.0364 -6.0364 -5.9728 -5.9728 -5.2551 -5.2551 -5.1842 -5.1842 -5.0826 -5.0826 -5.0442 -5.0442 -1.4823 -1.4823 -1.3473 -1.3473 -1.0974 -1.0974 -1.0413 -1.0413 -0.9026 -0.9026 -0.4046 -0.4046 -0.2995 -0.2995 -0.2273 -0.2273 -0.1451 -0.1451 0.0245 0.0245 0.3565 0.3565 0.4597 0.4597 0.5298 0.5298 0.6324 0.6324 0.6497 0.6497 0.7131 0.7131 0.7865 0.7865 0.8004 0.8004 7.1345 7.1345 7.3707 7.3707 7.4436 7.4436 10.2746 10.2746 10.7212 10.7213 10.7641 10.7641 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 ( 6387 PWs) bands (ev): -21.2552 -21.2552 -21.2398 -21.2398 -18.8110 -18.8110 -18.6174 -18.6174 -18.5908 -18.5908 -18.4287 -18.4287 -18.3965 -18.3965 -18.2333 -18.2333 -5.9944 -5.9944 -5.9495 -5.9495 -5.2079 -5.2079 -5.1118 -5.1118 -5.0696 -5.0696 -5.0015 -5.0015 -1.5565 -1.5565 -1.4092 -1.4092 -1.2155 -1.2155 -0.9903 -0.9903 -0.8254 -0.8254 -0.6242 -0.6242 -0.2072 -0.2072 -0.1669 -0.1669 -0.0762 -0.0762 0.0432 0.0432 0.2675 0.2675 0.3581 0.3581 0.4091 0.4091 0.5622 0.5622 0.6637 0.6637 0.6876 0.6876 0.7213 0.7213 0.8070 0.8070 6.8369 6.8369 7.3902 7.3902 7.4594 7.4594 10.3260 10.3260 10.4321 10.4321 10.5797 10.5797 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 0.2130 ( 6391 PWs) bands (ev): -21.2512 -21.2512 -21.2373 -21.2373 -18.8000 -18.8000 -18.6248 -18.6248 -18.5980 -18.5980 -18.4274 -18.4274 -18.3921 -18.3921 -18.2451 -18.2451 -5.9995 -5.9995 -5.9568 -5.9568 -5.2182 -5.2182 -5.1231 -5.1231 -5.0728 -5.0728 -5.0076 -5.0076 -1.5384 -1.5384 -1.4044 -1.4044 -1.1508 -1.1508 -1.0344 -1.0344 -0.8494 -0.8494 -0.5997 -0.5997 -0.2294 -0.2294 -0.1909 -0.1909 -0.0576 -0.0576 0.0778 0.0778 0.2332 0.2332 0.3872 0.3872 0.4322 0.4322 0.5459 0.5459 0.6666 0.6666 0.7145 0.7145 0.7513 0.7513 0.7877 0.7877 6.9116 6.9116 7.3897 7.3897 7.4589 7.4589 10.3265 10.3265 10.4516 10.4516 10.8113 10.8113 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 0.4260 ( 6384 PWs) bands (ev): -21.2429 -21.2429 -21.2325 -21.2325 -18.7766 -18.7766 -18.6391 -18.6391 -18.6117 -18.6117 -18.4260 -18.4260 -18.3837 -18.3837 -18.2700 -18.2700 -6.0091 -6.0091 -5.9720 -5.9720 -5.2388 -5.2388 -5.1435 -5.1435 -5.0810 -5.0810 -5.0189 -5.0189 -1.5259 -1.5259 -1.3995 -1.3995 -1.1009 -1.1009 -1.0075 -1.0075 -0.8858 -0.8858 -0.4728 -0.4728 -0.3432 -0.3432 -0.2173 -0.2173 -0.0231 -0.0231 0.0427 0.0427 0.2136 0.2136 0.4367 0.4367 0.5300 0.5300 0.5887 0.5887 0.6189 0.6189 0.6902 0.6902 0.7639 0.7639 0.8178 0.8178 7.0721 7.0721 7.3883 7.3883 7.4584 7.4584 10.3718 10.3718 10.5997 10.5997 10.8770 10.8770 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 0.5774-0.6390 ( 6402 PWs) bands (ev): -21.2384 -21.2384 -21.2305 -21.2305 -18.7642 -18.7642 -18.6458 -18.6458 -18.6183 -18.6183 -18.4258 -18.4258 -18.3797 -18.3797 -18.2834 -18.2834 -6.0135 -6.0135 -5.9799 -5.9799 -5.2491 -5.2491 -5.1529 -5.1529 -5.0855 -5.0855 -5.0242 -5.0242 -1.5357 -1.5357 -1.3956 -1.3956 -1.0892 -1.0892 -0.9648 -0.9648 -0.9078 -0.9078 -0.4135 -0.4135 -0.2907 -0.2907 -0.2281 -0.2281 -0.1205 -0.1205 0.0115 0.0115 0.2373 0.2373 0.4476 0.4476 0.5667 0.5667 0.6029 0.6029 0.6425 0.6425 0.6677 0.6677 0.7822 0.7822 0.8053 0.8053 7.1580 7.1580 7.3875 7.3875 7.4592 7.4592 10.4038 10.4038 10.6932 10.6932 10.8948 10.8948 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 0.2309-0.2130 ( 6367 PWs) bands (ev): -21.2781 -21.2781 -21.2177 -21.2177 -18.8129 -18.8129 -18.6035 -18.6035 -18.5857 -18.5857 -18.4099 -18.4099 -18.3776 -18.3776 -18.2826 -18.2826 -6.0842 -6.0842 -5.9116 -5.9116 -5.2999 -5.2999 -5.2030 -5.2030 -5.0509 -5.0509 -5.0115 -5.0115 -1.4091 -1.4091 -1.2938 -1.2938 -1.1806 -1.1806 -0.9337 -0.9337 -0.8605 -0.8605 -0.8022 -0.8022 -0.2921 -0.2921 -0.2247 -0.2247 -0.0389 -0.0389 0.1148 0.1148 0.2934 0.2934 0.4087 0.4087 0.5336 0.5336 0.6553 0.6553 0.6936 0.6936 0.7614 0.7614 0.7983 0.7983 0.8386 0.8386 6.8404 6.8404 7.3138 7.3138 7.3758 7.3758 9.0362 9.0362 10.8301 10.8301 11.2135 11.2137 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 0.2309-0.4260 ( 6357 PWs) bands (ev): -21.2621 -21.2621 -21.2194 -21.2194 -18.8086 -18.8086 -18.6152 -18.6152 -18.5963 -18.5963 -18.4024 -18.4024 -18.3666 -18.3666 -18.3035 -18.3035 -6.0708 -6.0708 -5.9503 -5.9503 -5.2865 -5.2865 -5.1916 -5.1916 -5.0987 -5.0987 -5.0492 -5.0492 -1.3857 -1.3857 -1.2893 -1.2893 -1.1683 -1.1683 -0.9921 -0.9921 -0.9347 -0.9347 -0.6168 -0.6168 -0.2916 -0.2916 -0.1876 -0.1876 -0.1109 -0.1109 0.1534 0.1534 0.3708 0.3708 0.4856 0.4856 0.5154 0.5154 0.6099 0.6099 0.6914 0.6914 0.7512 0.7512 0.7892 0.7892 0.8366 0.8366 7.0052 7.0052 7.3368 7.3368 7.4005 7.4005 9.6266 9.6266 10.6628 10.6628 10.9906 10.9906 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 0.4619-0.2130 ( 6377 PWs) bands (ev): -21.2605 -21.2605 -21.2298 -21.2298 -18.8037 -18.8037 -18.6269 -18.6269 -18.5832 -18.5832 -18.4334 -18.4334 -18.3845 -18.3845 -18.2522 -18.2522 -6.0276 -6.0276 -5.9377 -5.9377 -5.2308 -5.2308 -5.1608 -5.1608 -5.0387 -5.0387 -5.0269 -5.0269 -1.5575 -1.5575 -1.3224 -1.3224 -1.1484 -1.1484 -1.0609 -1.0609 -0.7819 -0.7819 -0.6191 -0.6191 -0.2882 -0.2882 -0.1979 -0.1979 -0.0464 -0.0464 -0.0045 -0.0045 0.2653 0.2653 0.3773 0.3773 0.4836 0.4836 0.6238 0.6238 0.6520 0.6520 0.7047 0.7047 0.7842 0.7842 0.8031 0.8031 6.8934 6.8934 7.3567 7.3567 7.4567 7.4567 9.8065 9.8065 10.5465 10.5465 11.0263 11.0263 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 0.4619-0.4260 ( 6379 PWs) bands (ev): -21.2495 -21.2495 -21.2273 -21.2273 -18.7858 -18.7858 -18.6399 -18.6399 -18.5947 -18.5947 -18.4355 -18.4355 -18.3724 -18.3724 -18.2755 -18.2755 -6.0306 -6.0306 -5.9600 -5.9600 -5.2429 -5.2429 -5.1772 -5.1772 -5.0560 -5.0560 -5.0406 -5.0406 -1.5285 -1.5285 -1.3119 -1.3119 -1.1293 -1.1293 -1.0489 -1.0489 -0.8448 -0.8448 -0.4828 -0.4828 -0.3885 -0.3885 -0.1798 -0.1798 -0.0324 -0.0324 -0.0048 -0.0048 0.2377 0.2377 0.4939 0.4939 0.5313 0.5313 0.5900 0.5900 0.6414 0.6414 0.7005 0.7005 0.7620 0.7620 0.8416 0.8416 7.0533 7.0533 7.3625 7.3625 7.4607 7.4607 10.1369 10.1369 10.4868 10.4868 11.0443 11.0443 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 3.1802 ev ! total energy = -421.50255130 Ry Harris-Foulkes estimate = -421.50255130 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.86988781 Ry hartree contribution = 123.79012182 Ry xc contribution = -103.00999338 Ry ewald contribution = -265.41279193 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb2ZrF6.save init_run : 2.34s CPU 2.56s WALL ( 1 calls) electrons : 51.14s CPU 51.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.08s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 43.36s CPU 43.96s WALL ( 9 calls) sum_band : 7.14s CPU 7.21s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.55s CPU 0.57s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 456 calls) cegterg : 41.99s CPU 42.45s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 216 calls) addusdens : 0.40s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 29.18s CPU 29.50s WALL ( 1014 calls) s_psi : 1.42s CPU 1.43s WALL ( 1014 calls) g_psi : 0.03s CPU 0.06s WALL ( 774 calls) cdiaghg : 8.78s CPU 8.94s WALL ( 990 calls) cegterg:over : 1.43s CPU 1.42s WALL ( 774 calls) cegterg:upda : 1.24s CPU 1.18s WALL ( 774 calls) cegterg:last : 0.38s CPU 0.42s WALL ( 216 calls) cdiaghg:chol : 0.48s CPU 0.52s WALL ( 990 calls) cdiaghg:inve : 0.31s CPU 0.34s WALL ( 990 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 25.99s CPU 26.33s WALL ( 1014 calls) h_psi:vnl : 3.08s CPU 3.07s WALL ( 1014 calls) add_vuspsi : 1.46s CPU 1.52s WALL ( 1014 calls) General routines calbec : 2.17s CPU 2.11s WALL ( 1230 calls) fft : 0.10s CPU 0.12s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 28.93s CPU 29.39s WALL ( 204520 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 9.06s CPU 9.21s WALL ( 204890 calls) PWSCF : 56.74s CPU 59.01s WALL This run was terminated on: 18: 4:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=