Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:54 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 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 90 90 24 3230 3230 464 Max 91 91 25 3233 3233 469 Sum 3253 3253 889 116321 116321 16805 bravais-lattice index = 14 lattice parameter (alat) = 12.1131 a.u. unit-cell volume = 1203.0424 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.113144 celldm(2)= 1.000000 celldm(3)= 0.781591 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 0.781591 ) 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 1.279441 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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 0.2132402), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4264804), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6397206), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2132402), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4264804), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6397206), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2132402), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4264804), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6397206), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2132402), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4264804), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6397206), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2132402), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4264804), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6397206), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2132402), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4264804), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2132402), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4264804), 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: 116321 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 822, 76) NL pseudopotentials 1.40 Mb ( 411, 224) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3232) G-vector shells 0.01 Mb ( 1545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 822, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.52 Mb ( 224, 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 63.92146, renormalised to 64.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 103.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.9 secs total energy = -381.22684090 Ry Harris-Foulkes estimate = -382.49543565 Ry estimated scf accuracy < 1.62476002 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.9 secs total energy = -381.22836067 Ry Harris-Foulkes estimate = -382.71471264 Ry estimated scf accuracy < 3.49625811 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.4 total cpu time spent up to now is 35.2 secs total energy = -382.00180710 Ry Harris-Foulkes estimate = -382.03619292 Ry estimated scf accuracy < 0.08866538 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.1 total cpu time spent up to now is 45.6 secs total energy = -382.00929407 Ry Harris-Foulkes estimate = -382.01341116 Ry estimated scf accuracy < 0.01074695 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 5.6 total cpu time spent up to now is 57.3 secs total energy = -382.01156129 Ry Harris-Foulkes estimate = -382.01154599 Ry estimated scf accuracy < 0.00006596 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 6.1 total cpu time spent up to now is 73.2 secs total energy = -382.01162893 Ry Harris-Foulkes estimate = -382.01163300 Ry estimated scf accuracy < 0.00000823 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 82.8 secs total energy = -382.01163136 Ry Harris-Foulkes estimate = -382.01163206 Ry estimated scf accuracy < 0.00000192 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.8 total cpu time spent up to now is 91.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14499 PWs) bands (ev): -18.4831 -18.4831 -18.2032 -18.2032 -18.2031 -18.2031 -18.0158 -18.0158 -17.9873 -17.9873 -17.8850 -17.8850 -14.4126 -14.4126 -14.3409 -14.3409 -3.5939 -3.5939 -3.0933 -3.0933 -2.5580 -2.5580 -2.3606 -2.3606 -1.7333 -1.7333 -1.6619 -1.6619 -0.9605 -0.9605 -0.9523 -0.9523 -0.6658 -0.6658 -0.2978 -0.2978 -0.0292 -0.0292 0.0000 0.0000 0.1039 0.1039 0.1647 0.1647 0.2068 0.2068 0.4891 0.4891 0.7139 0.7139 0.7172 0.7172 1.0944 1.0944 1.1500 1.1500 1.2071 1.2071 1.2139 1.2139 1.2485 1.2485 1.3335 1.3335 7.2430 7.2430 7.7089 7.7089 7.7492 7.7492 9.1129 9.1129 10.8145 10.8145 11.1570 11.1570 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 0.2132 ( 14547 PWs) bands (ev): -18.4710 -18.4710 -18.2067 -18.2067 -18.2066 -18.2066 -18.0120 -18.0120 -17.9832 -17.9832 -17.8947 -17.8947 -14.4179 -14.4179 -14.3410 -14.3410 -3.5759 -3.5759 -3.1530 -3.1530 -2.5356 -2.5356 -2.3065 -2.3065 -1.8710 -1.8710 -1.8150 -1.8150 -0.9413 -0.9413 -0.9128 -0.9128 -0.5692 -0.5692 -0.3226 -0.3226 -0.1494 -0.1494 -0.0326 -0.0326 0.1856 0.1856 0.3058 0.3058 0.3989 0.3989 0.5064 0.5064 0.7528 0.7528 0.7538 0.7538 1.0697 1.0697 1.1433 1.1433 1.1959 1.1959 1.1973 1.1973 1.2138 1.2138 1.2234 1.2234 7.3077 7.3077 7.7254 7.7254 7.7665 7.7665 9.3671 9.3671 10.6817 10.6818 10.6829 10.6830 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 0.4265 ( 14505 PWs) bands (ev): -18.4451 -18.4451 -18.2133 -18.2133 -18.2132 -18.2132 -18.0048 -18.0048 -17.9755 -17.9755 -17.9154 -17.9154 -14.4277 -14.4277 -14.3418 -14.3418 -3.5259 -3.5259 -3.2786 -3.2786 -2.4625 -2.4625 -2.2000 -2.2000 -2.1174 -2.1174 -2.0314 -2.0314 -0.9395 -0.9395 -0.9201 -0.9201 -0.6394 -0.6394 -0.2535 -0.2535 0.0224 0.0224 0.0368 0.0368 0.2929 0.2929 0.4557 0.4557 0.5137 0.5137 0.5385 0.5385 0.8017 0.8017 0.8144 0.8144 0.9949 0.9949 1.0880 1.0880 1.1359 1.1359 1.1547 1.1547 1.1651 1.1651 1.1768 1.1768 7.4391 7.4391 7.7588 7.7588 7.8023 7.8023 9.9268 9.9268 10.3129 10.3129 10.3261 10.3261 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 0.0000-0.6397 ( 14534 PWs) bands (ev): -18.4312 -18.4312 -18.2164 -18.2164 -18.2164 -18.2164 -18.0017 -18.0017 -17.9718 -17.9718 -17.9264 -17.9264 -14.4324 -14.4324 -14.3424 -14.3424 -3.4764 -3.4764 -3.3626 -3.3626 -2.3302 -2.3302 -2.3205 -2.3205 -2.1644 -2.1644 -2.1020 -2.1020 -0.9494 -0.9494 -0.9446 -0.9446 -0.6621 -0.6621 -0.2154 -0.2154 0.0985 0.0985 0.2010 0.2010 0.2085 0.2085 0.4516 0.4516 0.5533 0.5533 0.6141 0.6141 0.8250 0.8250 0.8410 0.8410 0.9726 0.9726 1.0954 1.0954 1.1085 1.1085 1.1162 1.1162 1.1430 1.1430 1.1571 1.1571 7.5084 7.5084 7.7757 7.7757 7.8211 7.8211 10.2308 10.2308 10.2406 10.2406 10.2611 10.2611 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 ( 14518 PWs) bands (ev): -18.4660 -18.4660 -18.2133 -18.2133 -18.2021 -18.2021 -18.0268 -18.0268 -17.9945 -17.9945 -17.8744 -17.8744 -14.4090 -14.4090 -14.3509 -14.3509 -3.5251 -3.5251 -3.1224 -3.1224 -2.4283 -2.4283 -2.2830 -2.2830 -1.7563 -1.7563 -1.7005 -1.7005 -0.9803 -0.9803 -0.9668 -0.9668 -0.6371 -0.6371 -0.3793 -0.3793 -0.2056 -0.2056 -0.0987 -0.0987 0.1405 0.1405 0.2842 0.2842 0.3786 0.3786 0.4684 0.4684 0.6843 0.6843 0.7311 0.7311 1.0059 1.0059 1.0839 1.0839 1.1356 1.1356 1.1784 1.1784 1.2172 1.2172 1.3287 1.3287 7.2707 7.2707 7.7507 7.7507 7.8029 7.8029 9.4782 9.4782 10.5769 10.5769 10.8560 10.8560 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 0.2132 ( 14535 PWs) bands (ev): -18.4549 -18.4549 -18.2177 -18.2177 -18.2054 -18.2054 -18.0217 -18.0217 -17.9903 -17.9903 -17.8835 -17.8835 -14.4144 -14.4144 -14.3514 -14.3514 -3.5187 -3.5187 -3.1706 -3.1706 -2.4410 -2.4410 -2.2227 -2.2227 -1.9121 -1.9121 -1.7365 -1.7365 -0.9664 -0.9664 -0.9389 -0.9389 -0.6701 -0.6701 -0.3054 -0.3054 -0.1984 -0.1984 -0.0960 -0.0960 0.2089 0.2089 0.2791 0.2791 0.4508 0.4508 0.4994 0.4994 0.7125 0.7125 0.7555 0.7555 1.0243 1.0243 1.0817 1.0817 1.1383 1.1383 1.1614 1.1614 1.1901 1.1901 1.2614 1.2614 7.3298 7.3298 7.7635 7.7635 7.8108 7.8108 9.6415 9.6415 10.5871 10.5871 10.8197 10.8199 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 0.4265 ( 14538 PWs) bands (ev): -18.4316 -18.4316 -18.2247 -18.2247 -18.2123 -18.2123 -18.0127 -18.0127 -17.9816 -17.9816 -17.9027 -17.9027 -14.4247 -14.4247 -14.3530 -14.3530 -3.4930 -3.4930 -3.2719 -3.2719 -2.4189 -2.4189 -2.1558 -2.1558 -2.0947 -2.0947 -1.9111 -1.9111 -0.9508 -0.9508 -0.8928 -0.8928 -0.6736 -0.6736 -0.2945 -0.2945 -0.1078 -0.1078 -0.0148 -0.0148 0.2461 0.2461 0.4199 0.4199 0.4843 0.4843 0.5125 0.5125 0.7839 0.7839 0.8043 0.8043 1.0386 1.0386 1.0556 1.0556 1.1176 1.1176 1.1317 1.1317 1.1631 1.1631 1.1783 1.1783 7.4581 7.4581 7.7830 7.7830 7.8325 7.8325 9.9352 9.9352 10.4713 10.4714 10.5747 10.5747 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 0.2309-0.6397 ( 14530 PWs) bands (ev): -18.4192 -18.4192 -18.2276 -18.2276 -18.2160 -18.2160 -18.0087 -18.0087 -17.9773 -17.9773 -17.9131 -17.9131 -14.4296 -14.4296 -14.3541 -14.3541 -3.4585 -3.4585 -3.3408 -3.3408 -2.3346 -2.3346 -2.2665 -2.2665 -2.0946 -2.0946 -2.0260 -2.0260 -0.9298 -0.9298 -0.8451 -0.8451 -0.6367 -0.6367 -0.3561 -0.3561 -0.1042 -0.1042 0.1183 0.1183 0.2585 0.2585 0.4036 0.4036 0.4660 0.4660 0.5700 0.5700 0.8192 0.8192 0.8472 0.8472 1.0142 1.0142 1.0725 1.0725 1.0965 1.0965 1.1211 1.1211 1.1297 1.1297 1.1674 1.1674 7.5277 7.5277 7.7903 7.7903 7.8468 7.8468 10.2349 10.2349 10.3544 10.3545 10.4517 10.4520 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 ( 14560 PWs) bands (ev): -18.4354 -18.4354 -18.2278 -18.2278 -18.2005 -18.2005 -18.0538 -18.0538 -18.0010 -18.0010 -17.8583 -17.8583 -14.3990 -14.3990 -14.3711 -14.3711 -3.3866 -3.3866 -3.1946 -3.1946 -2.2118 -2.2118 -2.0453 -2.0453 -1.8602 -1.8602 -1.7231 -1.7231 -1.0706 -1.0706 -0.9903 -0.9903 -0.7316 -0.7316 -0.4124 -0.4124 -0.2841 -0.2841 -0.1750 -0.1750 0.1313 0.1313 0.2761 0.2761 0.4036 0.4036 0.5136 0.5136 0.6508 0.6508 0.7726 0.7726 0.8956 0.8956 1.0685 1.0685 1.0941 1.0941 1.1332 1.1332 1.1745 1.1745 1.2455 1.2455 7.3002 7.3002 7.8073 7.8073 7.8971 7.8971 10.1893 10.1893 10.3193 10.3193 10.8164 10.8165 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 0.2132 ( 14539 PWs) bands (ev): -18.4264 -18.4264 -18.2327 -18.2327 -18.2042 -18.2042 -18.0460 -18.0460 -17.9965 -17.9965 -17.8664 -17.8664 -14.4045 -14.4045 -14.3725 -14.3725 -3.4041 -3.4041 -3.2187 -3.2187 -2.2936 -2.2936 -2.0083 -2.0083 -1.9105 -1.9105 -1.7251 -1.7251 -0.9837 -0.9837 -0.9581 -0.9581 -0.7724 -0.7724 -0.4562 -0.4562 -0.2529 -0.2529 -0.2248 -0.2248 0.2300 0.2300 0.3228 0.3228 0.4245 0.4245 0.4809 0.4809 0.6532 0.6532 0.7902 0.7902 0.9356 0.9356 1.0641 1.0641 1.1189 1.1189 1.1343 1.1343 1.1709 1.1709 1.1951 1.1951 7.3599 7.3599 7.8103 7.8103 7.8936 7.8936 10.1115 10.1115 10.6416 10.6416 10.7892 10.7893 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 0.4265 ( 14543 PWs) bands (ev): -18.4080 -18.4080 -18.2403 -18.2403 -18.2116 -18.2116 -18.0323 -18.0323 -17.9874 -17.9874 -17.8836 -17.8836 -14.4147 -14.4147 -14.3763 -14.3763 -3.4296 -3.4296 -3.2677 -3.2677 -2.3848 -2.3848 -2.0562 -2.0562 -1.9404 -1.9404 -1.7790 -1.7790 -0.9467 -0.9467 -0.9091 -0.9091 -0.7136 -0.7136 -0.4419 -0.4419 -0.2607 -0.2607 -0.0783 -0.0783 0.1931 0.1931 0.3102 0.3102 0.4211 0.4211 0.4979 0.4979 0.7769 0.7769 0.8268 0.8268 0.9807 0.9807 1.0254 1.0254 1.0965 1.0965 1.1330 1.1330 1.1608 1.1608 1.1744 1.1744 7.4893 7.4893 7.8088 7.8088 7.8921 7.8921 10.1248 10.1248 10.7139 10.7139 10.8265 10.8265 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 0.4619-0.6397 ( 14514 PWs) bands (ev): -18.3984 -18.3984 -18.2432 -18.2432 -18.2153 -18.2153 -18.0261 -18.0261 -17.9828 -17.9828 -17.8927 -17.8927 -14.4197 -14.4197 -14.3784 -14.3784 -3.4291 -3.4291 -3.3022 -3.3022 -2.3953 -2.3953 -2.1145 -2.1145 -1.9535 -1.9535 -1.8513 -1.8513 -0.9294 -0.9294 -0.8817 -0.8817 -0.5808 -0.5808 -0.4430 -0.4430 -0.2293 -0.2293 0.0189 0.0189 0.1052 0.1052 0.2575 0.2575 0.3573 0.3573 0.5681 0.5681 0.8200 0.8200 0.8598 0.8598 1.0135 1.0135 1.0427 1.0427 1.0715 1.0715 1.1064 1.1064 1.1141 1.1141 1.2005 1.2005 7.5588 7.5588 7.8059 7.8059 7.8941 7.8941 10.3458 10.3458 10.4500 10.4501 10.8332 10.8333 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 ( 14559 PWs) bands (ev): -18.4415 -18.4415 -18.2230 -18.2230 -18.2046 -18.2046 -18.0423 -18.0423 -18.0040 -18.0040 -17.8614 -17.8614 -14.4020 -14.4020 -14.3661 -14.3661 -3.4205 -3.4205 -3.1729 -3.1729 -2.2628 -2.2628 -2.1084 -2.1084 -1.8399 -1.8399 -1.6967 -1.6967 -1.0235 -1.0235 -1.0021 -1.0021 -0.6963 -0.6963 -0.3891 -0.3891 -0.3306 -0.3306 -0.2165 -0.2165 0.1733 0.1733 0.3298 0.3298 0.4512 0.4512 0.4844 0.4844 0.6359 0.6359 0.7413 0.7413 0.9574 0.9574 1.0322 1.0322 1.1137 1.1137 1.1334 1.1334 1.1534 1.1534 1.2786 1.2786 7.2961 7.2961 7.8048 7.8048 7.8706 7.8706 10.0469 10.0469 10.4222 10.4222 10.5671 10.5671 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 0.2132 ( 14549 PWs) bands (ev): -18.4322 -18.4322 -18.2270 -18.2270 -18.2085 -18.2085 -18.0360 -18.0360 -17.9989 -17.9989 -17.8698 -17.8698 -14.4073 -14.4073 -14.3676 -14.3676 -3.4260 -3.4260 -3.2062 -3.2062 -2.2993 -2.2993 -2.1000 -2.1000 -1.9189 -1.9189 -1.7186 -1.7186 -1.0165 -1.0165 -0.9410 -0.9410 -0.7251 -0.7251 -0.3370 -0.3370 -0.2555 -0.2555 -0.2073 -0.2073 0.2029 0.2029 0.2561 0.2561 0.4465 0.4465 0.5232 0.5232 0.6785 0.6785 0.7658 0.7658 0.9379 0.9379 1.0473 1.0473 1.0934 1.0934 1.1329 1.1329 1.1724 1.1724 1.2567 1.2567 7.3564 7.3564 7.8063 7.8063 7.8732 7.8732 10.0776 10.0776 10.4712 10.4712 10.7790 10.7790 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 0.4265 ( 14540 PWs) bands (ev): -18.4127 -18.4127 -18.2343 -18.2343 -18.2158 -18.2158 -18.0242 -18.0242 -17.9892 -17.9892 -17.8874 -17.8874 -14.4174 -14.4174 -14.3710 -14.3710 -3.4296 -3.4296 -3.2782 -3.2782 -2.3386 -2.3386 -2.1440 -2.1440 -1.9950 -1.9950 -1.8177 -1.8177 -0.9285 -0.9285 -0.8671 -0.8671 -0.7168 -0.7168 -0.3563 -0.3563 -0.2114 -0.2114 -0.0712 -0.0712 0.1693 0.1693 0.3057 0.3057 0.4320 0.4320 0.5009 0.5009 0.7842 0.7842 0.8092 0.8092 0.9604 0.9604 1.0382 1.0382 1.0968 1.0968 1.1232 1.1232 1.1700 1.1700 1.2015 1.2015 7.4857 7.4857 7.8083 7.8083 7.8770 7.8770 10.1617 10.1617 10.5934 10.5934 10.8660 10.8663 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 0.3464-0.6397 ( 14538 PWs) bands (ev): -18.4024 -18.4024 -18.2377 -18.2377 -18.2192 -18.2192 -18.0187 -18.0187 -17.9845 -17.9845 -17.8966 -17.8966 -14.4224 -14.4224 -14.3729 -14.3729 -3.4239 -3.4239 -3.3207 -3.3207 -2.3417 -2.3417 -2.2026 -2.2026 -1.9831 -1.9831 -1.8924 -1.8924 -0.9018 -0.9018 -0.8379 -0.8379 -0.5948 -0.5948 -0.4755 -0.4755 -0.2145 -0.2145 0.0275 0.0275 0.1791 0.1791 0.3248 0.3248 0.4008 0.4008 0.5034 0.5034 0.8027 0.8027 0.8611 0.8611 1.0088 1.0088 1.0303 1.0303 1.0945 1.0945 1.1160 1.1160 1.1489 1.1489 1.1653 1.1653 7.5548 7.5548 7.8088 7.8088 7.8787 7.8787 10.3736 10.3736 10.4662 10.4665 10.6923 10.6924 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 ( 14552 PWs) bands (ev): -18.4248 -18.4248 -18.2263 -18.2263 -18.2098 -18.2098 -18.0505 -18.0505 -18.0113 -18.0113 -17.8539 -17.8539 -14.3926 -14.3926 -14.3805 -14.3805 -3.3217 -3.3217 -3.2375 -3.2375 -2.1603 -2.1603 -1.9600 -1.9600 -1.8576 -1.8576 -1.7049 -1.7049 -1.0680 -1.0680 -1.0141 -1.0141 -0.7761 -0.7761 -0.5061 -0.5061 -0.3655 -0.3655 -0.2507 -0.2507 0.2312 0.2312 0.3237 0.3237 0.4249 0.4249 0.5274 0.5274 0.6394 0.6394 0.7186 0.7186 0.9399 0.9399 1.0670 1.0670 1.0900 1.0900 1.1100 1.1100 1.1603 1.1603 1.1795 1.1795 7.3067 7.3067 7.8419 7.8419 7.9078 7.9078 10.2377 10.2377 10.4132 10.4132 10.6793 10.6793 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 0.2132 ( 14540 PWs) bands (ev): -18.4168 -18.4168 -18.2305 -18.2305 -18.2136 -18.2136 -18.0434 -18.0434 -18.0057 -18.0057 -17.8618 -17.8618 -14.3973 -14.3973 -14.3832 -14.3832 -3.3402 -3.3402 -3.2573 -3.2573 -2.2129 -2.2129 -2.0079 -2.0079 -1.8771 -1.8771 -1.7436 -1.7436 -1.0020 -1.0020 -0.9724 -0.9724 -0.6984 -0.6984 -0.5311 -0.5311 -0.3140 -0.3140 -0.2294 -0.2294 0.2037 0.2037 0.2870 0.2870 0.4265 0.4265 0.5187 0.5187 0.6745 0.6745 0.7491 0.7491 0.9368 0.9368 1.0415 1.0415 1.1002 1.1002 1.1243 1.1243 1.1566 1.1566 1.1941 1.1941 7.3703 7.3703 7.8387 7.8387 7.9042 7.9042 10.2987 10.2988 10.5653 10.5653 10.9074 10.9074 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 0.4265 ( 14521 PWs) bands (ev): -18.4000 -18.4000 -18.2379 -18.2379 -18.2208 -18.2208 -18.0303 -18.0303 -17.9948 -17.9948 -17.8784 -17.8784 -14.4065 -14.4065 -14.3886 -14.3886 -3.3758 -3.3758 -3.2965 -3.2965 -2.3068 -2.3068 -2.0734 -2.0734 -1.9247 -1.9247 -1.8048 -1.8048 -0.9455 -0.9455 -0.8880 -0.8880 -0.5948 -0.5948 -0.4871 -0.4871 -0.2933 -0.2933 -0.0981 -0.0981 0.1559 0.1559 0.2326 0.2326 0.4093 0.4093 0.4619 0.4619 0.7813 0.7813 0.8035 0.8035 0.9711 0.9711 1.0203 1.0203 1.0774 1.0774 1.1260 1.1260 1.1613 1.1613 1.1904 1.1904 7.5035 7.5035 7.8300 7.8300 7.8967 7.8967 10.4179 10.4179 10.6997 10.6997 10.9447 10.9447 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 0.5774-0.6397 ( 14502 PWs) bands (ev): -18.3912 -18.3912 -18.2412 -18.2412 -18.2242 -18.2242 -18.0242 -18.0242 -17.9895 -17.9895 -17.8871 -17.8871 -14.4110 -14.4110 -14.3914 -14.3914 -3.3931 -3.3931 -3.3157 -3.3157 -2.3494 -2.3494 -2.0960 -2.0960 -1.9515 -1.9515 -1.8316 -1.8316 -0.9307 -0.9307 -0.8532 -0.8532 -0.5705 -0.5705 -0.4285 -0.4285 -0.3117 -0.3117 0.0384 0.0384 0.0826 0.0826 0.2468 0.2468 0.3273 0.3273 0.4911 0.4911 0.8169 0.8169 0.8541 0.8541 0.9827 0.9827 1.0320 1.0320 1.0518 1.0518 1.1165 1.1165 1.1387 1.1387 1.1930 1.1930 7.5729 7.5729 7.8246 7.8246 7.8931 7.8931 10.5524 10.5525 10.5667 10.5668 10.8879 10.8880 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 0.2309-0.2132 ( 14535 PWs) bands (ev): -18.4551 -18.4551 -18.2165 -18.2165 -18.2062 -18.2062 -18.0221 -18.0221 -17.9898 -17.9898 -17.8836 -17.8836 -14.4143 -14.4143 -14.3515 -14.3515 -3.5150 -3.5150 -3.1707 -3.1707 -2.4171 -2.4171 -2.2615 -2.2615 -1.9043 -1.9043 -1.7534 -1.7534 -1.0000 -1.0000 -0.9168 -0.9168 -0.6350 -0.6350 -0.2924 -0.2924 -0.1541 -0.1541 -0.0744 -0.0744 0.1655 0.1655 0.2050 0.2050 0.4858 0.4858 0.5216 0.5216 0.7151 0.7151 0.7677 0.7677 0.9662 0.9662 1.0502 1.0502 1.1354 1.1354 1.1489 1.1489 1.2257 1.2257 1.2935 1.2935 7.3313 7.3313 7.7578 7.7578 7.8173 7.8173 9.6767 9.6767 10.4779 10.4779 10.6358 10.6358 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 0.2309-0.4265 ( 14538 PWs) bands (ev): -18.4317 -18.4317 -18.2237 -18.2237 -18.2131 -18.2131 -18.0130 -18.0130 -17.9813 -17.9813 -17.9029 -17.9029 -14.4246 -14.4246 -14.3531 -14.3531 -3.4849 -3.4849 -3.2769 -3.2769 -2.3723 -2.3723 -2.2221 -2.2221 -2.1069 -2.1069 -1.9134 -1.9134 -0.9237 -0.9237 -0.8907 -0.8907 -0.6512 -0.6512 -0.2773 -0.2773 -0.1056 -0.1056 -0.0153 -0.0153 0.2575 0.2575 0.3476 0.3476 0.4800 0.4800 0.5612 0.5612 0.7638 0.7638 0.8136 0.8136 0.9905 0.9905 1.0364 1.0364 1.0980 1.0980 1.1404 1.1404 1.1950 1.1950 1.2110 1.2110 7.4591 7.4591 7.7779 7.7779 7.8393 7.8393 10.0694 10.0694 10.3997 10.3998 10.4720 10.4721 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 0.4619-0.2132 ( 14539 PWs) bands (ev): -18.4267 -18.4267 -18.2314 -18.2314 -18.2047 -18.2047 -18.0467 -18.0467 -17.9960 -17.9960 -17.8666 -17.8666 -14.4041 -14.4041 -14.3730 -14.3730 -3.3953 -3.3953 -3.2216 -3.2216 -2.2302 -2.2302 -2.1100 -2.1100 -1.9091 -1.9091 -1.7417 -1.7417 -1.0266 -1.0266 -0.9433 -0.9433 -0.6710 -0.6710 -0.4310 -0.4310 -0.2323 -0.2323 -0.1935 -0.1935 0.1676 0.1676 0.2377 0.2377 0.4351 0.4351 0.5336 0.5336 0.6695 0.6695 0.7946 0.7946 0.8844 0.8844 1.0239 1.0239 1.0808 1.0808 1.1294 1.1294 1.1957 1.1957 1.2645 1.2645 7.3617 7.3617 7.8066 7.8066 7.8987 7.8987 10.2559 10.2559 10.3640 10.3640 10.8517 10.8517 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 0.4619-0.4265 ( 14543 PWs) bands (ev): -18.4083 -18.4083 -18.2392 -18.2392 -18.2120 -18.2120 -18.0328 -18.0328 -17.9869 -17.9869 -17.8838 -17.8838 -14.4145 -14.4145 -14.3765 -14.3765 -3.4120 -3.4120 -3.2804 -3.2804 -2.3162 -2.3162 -2.1468 -2.1468 -1.9604 -1.9604 -1.8191 -1.8191 -0.9138 -0.9138 -0.8595 -0.8595 -0.6564 -0.6564 -0.4196 -0.4196 -0.2352 -0.2352 -0.1007 -0.1007 0.1403 0.1403 0.2240 0.2240 0.4492 0.4492 0.5447 0.5447 0.7720 0.7720 0.8255 0.8255 0.9294 0.9294 1.0239 1.0239 1.0468 1.0468 1.1362 1.1362 1.1988 1.1988 1.2158 1.2158 7.4909 7.4909 7.8063 7.8063 7.8969 7.8969 10.2929 10.2929 10.5793 10.5794 10.7944 10.7945 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 3.7605 ev ! total energy = -382.01163176 Ry Harris-Foulkes estimate = -382.01163175 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.60948109 Ry hartree contribution = 125.72917581 Ry xc contribution = -76.90752428 Ry ewald contribution = -251.22380219 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2ZrF6.save init_run : 3.29s CPU 3.49s WALL ( 1 calls) electrons : 85.82s CPU 87.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.97s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 74.93s CPU 76.19s WALL ( 8 calls) sum_band : 9.23s CPU 9.33s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 1.70s CPU 1.70s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.46s WALL ( 408 calls) cegterg : 67.77s CPU 68.76s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.20s WALL ( 192 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 47.81s CPU 48.10s WALL ( 1018 calls) s_psi : 2.40s CPU 2.40s WALL ( 1018 calls) g_psi : 0.10s CPU 0.13s WALL ( 802 calls) cdiaghg : 10.74s CPU 10.79s WALL ( 994 calls) cegterg:over : 3.20s CPU 3.23s WALL ( 802 calls) cegterg:upda : 3.26s CPU 3.24s WALL ( 802 calls) cegterg:last : 0.93s CPU 0.96s WALL ( 195 calls) cdiaghg:chol : 0.62s CPU 0.64s WALL ( 994 calls) cdiaghg:inve : 0.45s CPU 0.43s WALL ( 994 calls) cdiaghg:para : 0.73s CPU 0.78s WALL ( 1988 calls) Called by h_psi: h_psi:vloc : 40.47s CPU 40.79s WALL ( 1018 calls) h_psi:vnl : 7.15s CPU 7.14s WALL ( 1018 calls) add_vuspsi : 3.95s CPU 3.94s WALL ( 1018 calls) General routines calbec : 4.14s CPU 4.24s WALL ( 1210 calls) fft : 0.06s CPU 0.08s WALL ( 167 calls) fftw : 45.02s CPU 45.32s WALL ( 194380 calls) Parallel routines fft_scatter : 13.65s CPU 13.78s WALL ( 194547 calls) PWSCF : 1m33.50s CPU 1m39.22s WALL This run was terminated on: 17:39:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=