Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:31 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 113 84 23 4772 3016 435 Max 115 85 25 4778 3047 436 Sum 4105 3037 847 171879 109157 15671 bravais-lattice index = 14 lattice parameter (alat) = 11.7314 a.u. unit-cell volume = 1129.5397 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 11.731419 celldm(2)= 1.000000 celldm(3)= 0.807829 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 0.807829 ) 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 1.237886 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 F 7.00 18.99840 F( 1.00) Pt 10.00 195.08400 Pt( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2475773), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4951545), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2475773), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4951545), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2475773), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4951545), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2475773), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4951545), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2475773), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4951545), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2475773), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4951545), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2475773), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4951545), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 171879 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 109157 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 766, 84) NL pseudopotentials 1.41 Mb ( 383, 242) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4773) G-vector shells 0.02 Mb ( 2268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.93 Mb ( 766, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.62 Mb ( 242, 2, 84) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 69.92345, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 109.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 15.3 secs total energy = -435.52777055 Ry Harris-Foulkes estimate = -437.40229134 Ry estimated scf accuracy < 2.32130710 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.4 secs total energy = -435.58287662 Ry Harris-Foulkes estimate = -438.21667267 Ry estimated scf accuracy < 6.30175175 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.3 secs total energy = -436.77432369 Ry Harris-Foulkes estimate = -436.79618234 Ry estimated scf accuracy < 0.05325698 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 6.4 total cpu time spent up to now is 45.4 secs total energy = -436.78714828 Ry Harris-Foulkes estimate = -436.78977578 Ry estimated scf accuracy < 0.00619046 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-06, avg # of iterations = 4.7 total cpu time spent up to now is 55.8 secs total energy = -436.78853818 Ry Harris-Foulkes estimate = -436.78848472 Ry estimated scf accuracy < 0.00010881 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 4.0 total cpu time spent up to now is 66.5 secs total energy = -436.78857755 Ry Harris-Foulkes estimate = -436.78857739 Ry estimated scf accuracy < 0.00000351 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 2.7 total cpu time spent up to now is 75.9 secs total energy = -436.78857869 Ry Harris-Foulkes estimate = -436.78857871 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 4.0 total cpu time spent up to now is 86.6 secs total energy = -436.78857879 Ry Harris-Foulkes estimate = -436.78857879 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.2 total cpu time spent up to now is 95.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13659 PWs) bands (ev): -18.1819 -18.1819 -17.7464 -17.7464 -17.7458 -17.7458 -17.6413 -17.6413 -17.5582 -17.5582 -17.5078 -17.5078 -13.4836 -13.4836 -13.3827 -13.3827 -2.9260 -2.9260 -2.3416 -2.3416 -2.2741 -2.2741 -2.1776 -2.1776 -1.9240 -1.9240 -1.8397 -1.8397 -1.2799 -1.2799 -0.9118 -0.9118 -0.7919 -0.7919 -0.4615 -0.4615 -0.1612 -0.1612 -0.0615 -0.0615 -0.0129 -0.0129 0.2143 0.2143 0.2611 0.2611 1.3641 1.3641 1.4161 1.4161 1.4217 1.4217 1.6886 1.6886 1.9126 1.9126 1.9210 1.9210 1.9520 1.9520 2.0258 2.0258 2.0731 2.0731 3.6534 3.6534 3.7891 3.7891 4.3445 4.3445 7.1943 7.1943 7.2260 7.2260 9.7012 9.7012 11.3777 11.3777 12.0437 12.0437 12.0774 12.0774 12.4527 12.4527 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 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 0.2476 ( 13647 PWs) bands (ev): -18.1593 -18.1593 -17.7552 -17.7552 -17.7549 -17.7549 -17.6364 -17.6364 -17.5485 -17.5485 -17.5257 -17.5257 -13.4837 -13.4837 -13.3850 -13.3850 -2.8626 -2.8626 -2.3658 -2.3658 -2.2997 -2.2997 -2.1971 -2.1971 -1.9939 -1.9939 -1.7487 -1.7487 -1.5566 -1.5566 -1.0612 -1.0612 -0.6352 -0.6352 -0.5834 -0.5834 -0.2025 -0.2025 -0.0221 -0.0221 0.0521 0.0521 0.4739 0.4739 0.5009 0.5009 1.3924 1.3924 1.4788 1.4788 1.4858 1.4858 1.5837 1.5837 1.7486 1.7486 1.8835 1.8835 1.9227 1.9227 2.0213 2.0213 2.0594 2.0594 3.6840 3.6840 3.7708 3.7708 4.3417 4.3417 7.1655 7.1655 7.1958 7.1958 10.1912 10.1912 11.4828 11.4828 11.5388 11.5388 11.6561 11.6562 12.2392 12.2430 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 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 0.4952 ( 13635 PWs) bands (ev): -18.1186 -18.1186 -17.7679 -17.7679 -17.7674 -17.7674 -17.6396 -17.6396 -17.5503 -17.5503 -17.5344 -17.5344 -13.4839 -13.4839 -13.3885 -13.3885 -2.7174 -2.7174 -2.5776 -2.5776 -2.3268 -2.3268 -2.1569 -2.1569 -1.8679 -1.8679 -1.8624 -1.8624 -1.5102 -1.5102 -1.4567 -1.4567 -1.0453 -1.0453 -0.3896 -0.3896 0.0164 0.0164 0.1522 0.1522 0.1689 0.1689 0.6614 0.6614 0.7071 0.7071 1.2438 1.2438 1.4447 1.4447 1.5783 1.5783 1.5999 1.5999 1.7274 1.7274 1.8390 1.8390 1.8663 1.8663 1.9886 1.9886 2.0096 2.0096 3.7143 3.7143 3.7368 3.7368 4.3410 4.3410 7.1035 7.1035 7.1317 7.1317 11.2254 11.2254 11.2741 11.2741 11.3246 11.3247 11.7653 11.7673 11.7673 12.0304 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 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 ( 13679 PWs) bands (ev): -18.1674 -18.1674 -17.7535 -17.7535 -17.7453 -17.7453 -17.6476 -17.6476 -17.5658 -17.5658 -17.5017 -17.5017 -13.4792 -13.4792 -13.3975 -13.3975 -2.8140 -2.8140 -2.3656 -2.3656 -2.2570 -2.2570 -2.1056 -2.1056 -1.8500 -1.8500 -1.8236 -1.8236 -1.2528 -1.2528 -0.9377 -0.9377 -0.7890 -0.7890 -0.5976 -0.5976 -0.2746 -0.2746 -0.1684 -0.1684 0.0900 0.0900 0.2938 0.2938 0.3764 0.3764 1.3432 1.3432 1.4058 1.4058 1.4263 1.4263 1.5817 1.5817 1.7743 1.7743 1.8378 1.8378 1.9432 1.9432 2.0053 2.0053 2.0481 2.0481 3.6388 3.6388 3.7721 3.7721 4.3461 4.3461 7.1272 7.1272 7.2060 7.2060 10.1154 10.1154 11.5019 11.5019 11.9616 11.9616 12.0103 12.0103 12.3704 12.3705 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 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 0.2476 ( 13673 PWs) bands (ev): -18.1463 -18.1463 -17.7642 -17.7642 -17.7540 -17.7540 -17.6404 -17.6404 -17.5554 -17.5554 -17.5190 -17.5190 -13.4807 -13.4807 -13.3996 -13.3996 -2.8023 -2.8023 -2.4185 -2.4185 -2.2482 -2.2482 -2.1680 -2.1680 -1.8834 -1.8834 -1.6833 -1.6833 -1.4268 -1.4268 -1.0513 -1.0513 -0.7584 -0.7584 -0.5727 -0.5727 -0.2939 -0.2939 -0.1073 -0.1073 0.0578 0.0578 0.3877 0.3877 0.5598 0.5598 1.3761 1.3761 1.4697 1.4697 1.4796 1.4796 1.5539 1.5539 1.6822 1.6822 1.7959 1.7959 1.9182 1.9182 1.9905 1.9905 2.0335 2.0335 3.6709 3.6709 3.7460 3.7460 4.3451 4.3451 7.1295 7.1295 7.1703 7.1703 10.4571 10.4571 11.5127 11.5127 11.8590 11.8590 11.9086 11.9086 12.2451 12.2451 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 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 0.4952 ( 13623 PWs) bands (ev): -18.1084 -18.1084 -17.7776 -17.7776 -17.7672 -17.7672 -17.6382 -17.6382 -17.5466 -17.5466 -17.5381 -17.5381 -13.4830 -13.4830 -13.4030 -13.4030 -2.7717 -2.7717 -2.5368 -2.5368 -2.2700 -2.2700 -2.1660 -2.1660 -1.7818 -1.7818 -1.7743 -1.7743 -1.4228 -1.4228 -1.2742 -1.2742 -0.9372 -0.9372 -0.4519 -0.4519 -0.2144 -0.2144 -0.0717 -0.0717 0.1507 0.1507 0.5698 0.5698 0.6843 0.6843 1.3164 1.3164 1.4261 1.4261 1.5581 1.5581 1.6061 1.6061 1.6853 1.6853 1.7334 1.7334 1.8848 1.8848 1.9646 1.9646 1.9995 1.9995 3.6825 3.6825 3.7310 3.7310 4.3480 4.3480 7.1044 7.1044 7.1307 7.1307 10.8866 10.8866 11.6338 11.6338 11.8575 11.8575 11.8705 11.8706 12.0157 12.0157 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 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 ( 13647 PWs) bands (ev): -18.1422 -18.1422 -17.7642 -17.7642 -17.7441 -17.7441 -17.6622 -17.6622 -17.5767 -17.5767 -17.4918 -17.4918 -13.4663 -13.4663 -13.4271 -13.4271 -2.5813 -2.5813 -2.4533 -2.4533 -2.2068 -2.2068 -2.1153 -2.1153 -1.7102 -1.7102 -1.4986 -1.4986 -1.2302 -1.2302 -1.1060 -1.1060 -0.9195 -0.9195 -0.7277 -0.7277 -0.4153 -0.4153 -0.1300 -0.1300 0.0843 0.0843 0.3378 0.3378 0.4949 0.4949 1.2447 1.2447 1.3278 1.3278 1.4155 1.4155 1.4468 1.4468 1.7312 1.7312 1.8193 1.8193 1.8814 1.8814 1.9289 1.9289 1.9842 1.9842 3.6001 3.6001 3.7487 3.7487 4.3483 4.3483 7.0031 7.0031 7.1945 7.1945 11.0062 11.0062 11.6783 11.6783 11.7931 11.7931 12.0053 12.0053 12.4890 12.4891 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 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 0.2476 ( 13661 PWs) bands (ev): -18.1237 -18.1237 -17.7763 -17.7763 -17.7535 -17.7535 -17.6508 -17.6508 -17.5654 -17.5654 -17.5082 -17.5082 -13.4703 -13.4703 -13.4287 -13.4287 -2.7115 -2.7115 -2.4533 -2.4533 -2.2246 -2.2246 -2.0892 -2.0892 -1.6705 -1.6705 -1.5145 -1.5145 -1.1949 -1.1949 -1.0370 -1.0370 -0.8348 -0.8348 -0.6790 -0.6790 -0.5570 -0.5570 -0.3505 -0.3505 0.1647 0.1647 0.3902 0.3902 0.5205 0.5205 1.2888 1.2888 1.3813 1.3813 1.4806 1.4806 1.5078 1.5078 1.6218 1.6218 1.7609 1.7609 1.8768 1.8768 1.9240 1.9240 1.9954 1.9954 3.6329 3.6329 3.7286 3.7286 4.3520 4.3520 7.0401 7.0401 7.1725 7.1725 11.0157 11.0157 11.8243 11.8243 12.0726 12.0726 12.1165 12.1165 12.5106 12.5106 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 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 0.4952 ( 13643 PWs) bands (ev): -18.0910 -18.0910 -17.7908 -17.7908 -17.7671 -17.7671 -17.6412 -17.6412 -17.5509 -17.5509 -17.5316 -17.5316 -13.4760 -13.4760 -13.4320 -13.4320 -2.8359 -2.8359 -2.4473 -2.4473 -2.3554 -2.3554 -1.9830 -1.9830 -1.5981 -1.5981 -1.5266 -1.5266 -1.2901 -1.2901 -0.9935 -0.9935 -0.8555 -0.8555 -0.7568 -0.7568 -0.4028 -0.4028 -0.2709 -0.2709 0.0888 0.0888 0.3827 0.3827 0.5356 0.5356 1.3615 1.3615 1.3861 1.3861 1.4472 1.4472 1.5924 1.5924 1.6550 1.6550 1.7150 1.7150 1.8470 1.8470 1.9072 1.9072 1.9941 1.9941 3.6125 3.6125 3.7478 3.7478 4.3630 4.3630 7.0783 7.0783 7.1558 7.1558 11.0868 11.0868 11.9978 11.9978 12.0711 12.0711 12.1823 12.1823 12.5547 12.5549 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 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 ( 13663 PWs) bands (ev): -18.1472 -18.1472 -17.7604 -17.7604 -17.7473 -17.7473 -17.6568 -17.6568 -17.5756 -17.5756 -17.4939 -17.4939 -13.4703 -13.4703 -13.4199 -13.4199 -2.6402 -2.6402 -2.4274 -2.4274 -2.2214 -2.2214 -2.0989 -2.0989 -1.7654 -1.7654 -1.5839 -1.5839 -1.2108 -1.2108 -1.0299 -1.0299 -0.8303 -0.8303 -0.7581 -0.7581 -0.3612 -0.3612 -0.2894 -0.2894 0.1472 0.1472 0.3824 0.3824 0.4450 0.4450 1.2564 1.2564 1.3973 1.3973 1.4098 1.4098 1.5231 1.5231 1.6950 1.6950 1.7638 1.7638 1.9040 1.9040 1.9542 1.9542 1.9930 1.9930 3.6160 3.6160 3.7475 3.7475 4.3468 4.3468 7.0515 7.0515 7.1680 7.1680 10.7585 10.7585 11.6744 11.6744 11.7238 11.7238 12.2447 12.2447 12.2955 12.2955 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 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 0.2476 ( 13657 PWs) bands (ev): -18.1283 -18.1283 -17.7712 -17.7712 -17.7571 -17.7571 -17.6470 -17.6470 -17.5639 -17.5639 -17.5106 -17.5106 -13.4732 -13.4732 -13.4222 -13.4222 -2.7135 -2.7135 -2.4553 -2.4553 -2.2345 -2.2345 -2.0944 -2.0944 -1.7418 -1.7418 -1.4997 -1.4997 -1.2901 -1.2901 -1.0920 -1.0920 -0.9195 -0.9195 -0.6351 -0.6351 -0.3629 -0.3629 -0.1952 -0.1952 0.0969 0.0969 0.3355 0.3355 0.5493 0.5493 1.2928 1.2928 1.4208 1.4208 1.4811 1.4811 1.5053 1.5053 1.6465 1.6465 1.6963 1.6963 1.8986 1.8986 1.9529 1.9529 2.0047 2.0047 3.6551 3.6551 3.7206 3.7206 4.3497 4.3497 7.0609 7.0609 7.1654 7.1654 10.9112 10.9112 11.7634 11.7634 12.0226 12.0226 12.2362 12.2362 12.3012 12.3012 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 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 0.4952 ( 13625 PWs) bands (ev): -18.0945 -18.0945 -17.7856 -17.7856 -17.7705 -17.7705 -17.6392 -17.6392 -17.5485 -17.5485 -17.5350 -17.5350 -13.4780 -13.4780 -13.4258 -13.4258 -2.7883 -2.7883 -2.5496 -2.5496 -2.2693 -2.2693 -2.0221 -2.0221 -1.6797 -1.6797 -1.5712 -1.5712 -1.3821 -1.3821 -1.0306 -1.0306 -0.8671 -0.8671 -0.5730 -0.5730 -0.4745 -0.4745 -0.1836 -0.1836 0.1303 0.1303 0.4346 0.4346 0.5640 0.5640 1.3183 1.3183 1.3777 1.3777 1.5220 1.5220 1.5679 1.5679 1.6372 1.6372 1.6930 1.6930 1.8679 1.8679 1.9399 1.9399 1.9856 1.9856 3.6438 3.6438 3.7334 3.7334 4.3587 4.3587 7.0896 7.0896 7.1473 7.1473 11.1163 11.1163 11.7141 11.7142 11.9787 11.9787 12.2423 12.2424 12.6638 12.6638 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 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 ( 13654 PWs) bands (ev): -18.1340 -18.1340 -17.7630 -17.7630 -17.7509 -17.7509 -17.6620 -17.6620 -17.5820 -17.5820 -17.4892 -17.4892 -13.4577 -13.4577 -13.4407 -13.4407 -2.4906 -2.4906 -2.4641 -2.4641 -2.2152 -2.2152 -2.1600 -2.1600 -1.6652 -1.6652 -1.3041 -1.3041 -1.2031 -1.2031 -1.0008 -1.0008 -0.9338 -0.9338 -0.8231 -0.8231 -0.6106 -0.6106 -0.3730 -0.3730 0.1953 0.1953 0.4071 0.4071 0.4900 0.4900 1.2984 1.2984 1.3727 1.3727 1.4124 1.4124 1.4294 1.4294 1.6782 1.6782 1.7410 1.7410 1.8764 1.8764 1.9141 1.9141 1.9478 1.9478 3.6004 3.6004 3.7307 3.7307 4.3460 4.3460 7.0147 7.0147 7.1340 7.1340 11.2043 11.2043 11.6884 11.6884 11.8535 11.8535 12.2121 12.2121 12.6665 12.6667 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 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 0.2476 ( 13652 PWs) bands (ev): -18.1165 -18.1165 -17.7742 -17.7742 -17.7609 -17.7609 -17.6510 -17.6510 -17.5694 -17.5694 -17.5055 -17.5055 -13.4615 -13.4615 -13.4431 -13.4431 -2.6528 -2.6528 -2.4981 -2.4981 -2.1930 -2.1930 -2.0612 -2.0612 -1.6051 -1.6051 -1.4373 -1.4373 -1.2078 -1.2078 -1.0330 -1.0330 -0.8760 -0.8760 -0.7399 -0.7399 -0.6164 -0.6164 -0.2477 -0.2477 0.1326 0.1326 0.4027 0.4027 0.4431 0.4431 1.3042 1.3042 1.3474 1.3474 1.4626 1.4626 1.5154 1.5154 1.6017 1.6017 1.6710 1.6710 1.8864 1.8864 1.9329 1.9329 1.9666 1.9666 3.6464 3.6464 3.7052 3.7052 4.3515 4.3515 7.0457 7.0457 7.1410 7.1410 11.2909 11.2909 11.9142 11.9142 12.0924 12.0924 12.2227 12.2228 12.5759 12.5767 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 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 0.4952 ( 13646 PWs) bands (ev): -18.0855 -18.0855 -17.7886 -17.7886 -17.7746 -17.7746 -17.6406 -17.6406 -17.5517 -17.5517 -17.5306 -17.5306 -13.4677 -13.4677 -13.4471 -13.4471 -2.7972 -2.7972 -2.5813 -2.5813 -2.2002 -2.2002 -1.9418 -1.9418 -1.5513 -1.5513 -1.4533 -1.4533 -1.2896 -1.2896 -1.0945 -1.0945 -0.8952 -0.8952 -0.6539 -0.6539 -0.4399 -0.4399 -0.2436 -0.2436 0.1362 0.1362 0.3343 0.3343 0.4334 0.4334 1.3093 1.3093 1.3703 1.3703 1.4265 1.4265 1.5318 1.5318 1.6422 1.6422 1.6767 1.6767 1.8769 1.8769 1.9188 1.9188 1.9700 1.9700 3.6218 3.6218 3.7362 3.7362 4.3653 4.3653 7.0909 7.0909 7.1453 7.1453 11.4322 11.4322 11.9530 11.9530 12.0782 12.0782 12.2476 12.2476 12.6399 12.6399 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 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 0.2309-0.2476 ( 13673 PWs) bands (ev): -18.1463 -18.1463 -17.7628 -17.7628 -17.7552 -17.7552 -17.6406 -17.6406 -17.5552 -17.5552 -17.5192 -17.5192 -13.4804 -13.4804 -13.3998 -13.3998 -2.7938 -2.7938 -2.4077 -2.4077 -2.2750 -2.2750 -2.1314 -2.1314 -1.9277 -1.9277 -1.6466 -1.6466 -1.4660 -1.4660 -1.0744 -1.0744 -0.8050 -0.8050 -0.5470 -0.5470 -0.2315 -0.2315 -0.0530 -0.0530 0.0605 0.0605 0.3502 0.3502 0.5840 0.5840 1.3782 1.3782 1.4437 1.4437 1.4839 1.4839 1.5024 1.5024 1.6843 1.6843 1.7824 1.7824 1.9256 1.9256 2.0039 2.0039 2.0450 2.0450 3.6731 3.6731 3.7479 3.7479 4.3454 4.3454 7.0986 7.0986 7.1981 7.1981 10.5079 10.5079 11.5165 11.5165 11.6808 11.6808 12.0829 12.0829 12.1472 12.1472 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 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 0.2309-0.4952 ( 13623 PWs) bands (ev): -18.1084 -18.1084 -17.7769 -17.7769 -17.7678 -17.7678 -17.6382 -17.6382 -17.5465 -17.5465 -17.5382 -17.5382 -13.4828 -13.4828 -13.4032 -13.4032 -2.7443 -2.7443 -2.5557 -2.5557 -2.3127 -2.3127 -2.1069 -2.1069 -1.8407 -1.8407 -1.7481 -1.7481 -1.4490 -1.4490 -1.2787 -1.2787 -0.9073 -0.9073 -0.4702 -0.4702 -0.2189 -0.2189 -0.0149 -0.0149 0.1769 0.1769 0.5738 0.5738 0.6576 0.6576 1.2757 1.2757 1.4265 1.4265 1.5699 1.5699 1.6149 1.6149 1.6428 1.6428 1.7471 1.7471 1.8828 1.8828 1.9679 1.9679 2.0114 2.0114 3.6915 3.6915 3.7265 3.7265 4.3480 4.3480 7.0880 7.0880 7.1508 7.1508 11.0565 11.0565 11.3528 11.3528 11.6521 11.6521 12.0813 12.0814 12.1303 12.1303 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 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 0.4619-0.2476 ( 13661 PWs) bands (ev): -18.1239 -18.1239 -17.7751 -17.7751 -17.7543 -17.7543 -17.6512 -17.6512 -17.5651 -17.5651 -17.5083 -17.5083 -13.4694 -13.4694 -13.4295 -13.4295 -2.6968 -2.6968 -2.4413 -2.4413 -2.2555 -2.2555 -2.0493 -2.0493 -1.7012 -1.7012 -1.4702 -1.4702 -1.2851 -1.2851 -1.1084 -1.1084 -0.9585 -0.9585 -0.6225 -0.6225 -0.4402 -0.4402 -0.1650 -0.1650 0.1205 0.1205 0.3793 0.3793 0.5282 0.5282 1.2671 1.2671 1.3041 1.3041 1.4680 1.4680 1.4980 1.4980 1.6192 1.6192 1.7528 1.7528 1.8968 1.8968 1.9483 1.9483 1.9993 1.9993 3.6390 3.6390 3.7284 3.7284 4.3523 4.3523 7.0179 7.0179 7.1902 7.1902 11.1655 11.1655 11.8414 11.8414 11.9966 11.9966 12.0717 12.0717 12.3698 12.3698 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 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 0.4619-0.4952 ( 13643 PWs) bands (ev): -18.0911 -18.0911 -17.7902 -17.7902 -17.7675 -17.7675 -17.6413 -17.6413 -17.5508 -17.5508 -17.5318 -17.5318 -13.4755 -13.4755 -13.4325 -13.4325 -2.8145 -2.8145 -2.4561 -2.4561 -2.3695 -2.3695 -1.9491 -1.9491 -1.6471 -1.6471 -1.5092 -1.5092 -1.3488 -1.3488 -1.0816 -1.0816 -0.8493 -0.8493 -0.6377 -0.6377 -0.4146 -0.4146 -0.1484 -0.1484 0.0959 0.0959 0.3901 0.3901 0.4635 0.4635 1.3058 1.3058 1.3704 1.3704 1.4583 1.4583 1.5857 1.5857 1.6547 1.6547 1.7230 1.7230 1.8498 1.8498 1.9127 1.9127 2.0029 2.0029 3.6223 3.6223 3.7451 3.7451 4.3631 4.3631 7.0693 7.0693 7.1702 7.1702 11.2601 11.2601 11.8026 11.8026 11.8331 11.8331 12.3842 12.3842 12.5357 12.5357 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 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 4.9681 ev ! total energy = -436.78857879 Ry Harris-Foulkes estimate = -436.78857879 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -212.62999266 Ry hartree contribution = 149.14094231 Ry xc contribution = -93.85714292 Ry ewald contribution = -279.44238552 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PtF6.save init_run : 3.00s CPU 3.29s WALL ( 1 calls) electrons : 88.65s CPU 90.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.37s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 75.84s CPU 76.58s WALL ( 9 calls) sum_band : 10.31s CPU 10.70s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.08s WALL ( 10 calls) newd : 2.52s CPU 2.95s WALL ( 10 calls) mix_rho : 0.08s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.38s WALL ( 361 calls) cegterg : 70.20s CPU 70.72s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.38s WALL ( 171 calls) addusdens : 0.59s CPU 0.92s WALL ( 9 calls) Called by *egterg: h_psi : 48.48s CPU 48.81s WALL ( 888 calls) s_psi : 2.50s CPU 2.55s WALL ( 888 calls) g_psi : 0.10s CPU 0.13s WALL ( 698 calls) cdiaghg : 10.97s CPU 11.20s WALL ( 869 calls) cegterg:over : 3.49s CPU 3.46s WALL ( 698 calls) cegterg:upda : 3.16s CPU 3.13s WALL ( 698 calls) cegterg:last : 0.99s CPU 0.96s WALL ( 171 calls) cdiaghg:chol : 0.67s CPU 0.67s WALL ( 869 calls) cdiaghg:inve : 0.42s CPU 0.46s WALL ( 869 calls) cdiaghg:para : 0.82s CPU 0.85s WALL ( 1738 calls) Called by h_psi: h_psi:vloc : 40.74s CPU 41.08s WALL ( 888 calls) h_psi:vnl : 7.50s CPU 7.54s WALL ( 888 calls) add_vuspsi : 4.19s CPU 4.18s WALL ( 888 calls) General routines calbec : 4.41s CPU 4.45s WALL ( 1059 calls) fft : 0.25s CPU 0.24s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 45.15s CPU 45.52s WALL ( 198468 calls) interpolate : 0.09s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 14.02s CPU 14.11s WALL ( 198838 calls) PWSCF : 1m36.30s CPU 1m39.66s WALL This run was terminated on: 17:39:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=