Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:44 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 86 86 23 3148 3148 449 Max 87 87 24 3155 3155 454 Sum 3121 3121 859 113443 113443 16247 bravais-lattice index = 14 lattice parameter (alat) = 11.9468 a.u. unit-cell volume = 1175.3758 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 11.946848 celldm(2)= 1.000000 celldm(3)= 0.795951 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 0.795951 ) 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 1.256359 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 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 0.2512719), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5025437), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2512719), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.5025437), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2512719), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.5025437), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2512719), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5025437), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2512719), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5025437), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2512719), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.5025437), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2512719), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.5025437), 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: 113443 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 810, 88) NL pseudopotentials 1.50 Mb ( 405, 242) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3155) G-vector shells 0.01 Mb ( 1439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.35 Mb ( 810, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.65 Mb ( 242, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.92253, renormalised to 74.00000 Starting wfc are 86 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.8 secs per-process dynamical memory: 102.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 14.4 secs total energy = -534.33886919 Ry Harris-Foulkes estimate = -535.31091345 Ry estimated scf accuracy < 1.26914061 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.7 total cpu time spent up to now is 24.8 secs total energy = -534.61798701 Ry Harris-Foulkes estimate = -535.25038330 Ry estimated scf accuracy < 1.27852754 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -534.89798073 Ry Harris-Foulkes estimate = -534.90044404 Ry estimated scf accuracy < 0.01008318 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.9 total cpu time spent up to now is 47.2 secs total energy = -534.90081996 Ry Harris-Foulkes estimate = -534.90078298 Ry estimated scf accuracy < 0.00025074 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.4 total cpu time spent up to now is 57.5 secs total energy = -534.90091031 Ry Harris-Foulkes estimate = -534.90092645 Ry estimated scf accuracy < 0.00004500 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-08, avg # of iterations = 2.1 total cpu time spent up to now is 66.6 secs total energy = -534.90092532 Ry Harris-Foulkes estimate = -534.90092409 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 78.1 secs total energy = -534.90092641 Ry Harris-Foulkes estimate = -534.90092643 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14163 PWs) bands (ev): -18.7078 -18.7078 -18.6994 -18.6994 -18.3769 -18.3769 -17.7758 -17.7758 -17.7588 -17.7588 -17.6709 -17.6709 -16.1816 -16.1816 -16.1558 -16.1558 -15.4633 -15.4633 -14.5363 -14.5363 -14.5175 -14.5175 -13.7433 -13.7433 -13.6428 -13.6428 -3.2049 -3.2049 -2.7401 -2.7401 -2.4082 -2.4082 -1.7630 -1.7630 -1.3440 -1.3440 -1.1087 -1.1087 -1.0558 -1.0558 -0.6584 -0.6584 -0.5560 -0.5560 -0.5166 -0.5166 0.7785 0.7785 1.1520 1.1520 1.2106 1.2106 1.2799 1.2799 1.3278 1.3278 1.3369 1.3369 1.5347 1.5347 1.5714 1.5714 1.5899 1.5899 1.7527 1.7527 1.8167 1.8167 1.8972 1.8972 1.9543 1.9543 2.0012 2.0012 8.1024 8.1024 10.8054 10.8054 11.6831 11.6831 11.6946 11.6946 11.7645 11.7645 11.8069 11.8069 12.2203 12.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 14187 PWs) bands (ev): -18.7125 -18.7125 -18.7043 -18.7043 -18.3567 -18.3567 -17.7677 -17.7677 -17.7503 -17.7503 -17.6921 -17.6921 -16.1812 -16.1812 -16.1568 -16.1568 -15.4630 -15.4630 -14.5392 -14.5392 -14.5211 -14.5211 -13.7420 -13.7420 -13.6444 -13.6444 -3.1725 -3.1725 -2.8186 -2.8186 -2.4175 -2.4175 -1.8235 -1.8235 -1.5596 -1.5596 -1.2109 -1.2109 -0.9746 -0.9746 -0.5954 -0.5954 -0.3893 -0.3893 -0.3716 -0.3716 0.8943 0.8943 1.1416 1.1416 1.2279 1.2279 1.3088 1.3088 1.4032 1.4032 1.4314 1.4314 1.4895 1.4895 1.4978 1.4978 1.5378 1.5378 1.6412 1.6412 1.7450 1.7450 1.8689 1.8689 1.9518 1.9518 1.9887 1.9887 8.4484 8.4484 10.9256 10.9256 11.0605 11.0605 11.0839 11.0839 11.8096 11.8096 11.8263 11.8263 12.4909 12.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 14157 PWs) bands (ev): -18.7200 -18.7200 -18.7122 -18.7122 -18.3210 -18.3210 -17.7571 -17.7571 -17.7366 -17.7366 -17.7273 -17.7273 -16.1805 -16.1805 -16.1585 -16.1585 -15.4625 -15.4625 -14.5441 -14.5441 -14.5271 -14.5271 -13.7399 -13.7399 -13.6467 -13.6467 -3.1521 -3.1521 -2.8872 -2.8872 -2.4613 -2.4613 -1.8855 -1.8855 -1.6972 -1.6972 -1.3759 -1.3759 -1.1092 -1.1092 -0.4662 -0.4662 -0.0672 -0.0672 -0.0641 -0.0641 1.0154 1.0154 1.1577 1.1577 1.2392 1.2392 1.2532 1.2532 1.3583 1.3583 1.3849 1.3849 1.4027 1.4027 1.4942 1.4942 1.5479 1.5479 1.6336 1.6336 1.6955 1.6955 1.8144 1.8144 1.9306 1.9306 1.9600 1.9600 8.9991 8.9991 10.8046 10.8046 10.8590 10.8590 11.1908 11.1908 11.3558 11.3558 11.3649 11.3649 13.2328 13.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14195 PWs) bands (ev): -18.7093 -18.7093 -18.7004 -18.7004 -18.3660 -18.3660 -17.7831 -17.7831 -17.7635 -17.7635 -17.6656 -17.6656 -16.1818 -16.1818 -16.1561 -16.1561 -15.4634 -15.4634 -14.5391 -14.5391 -14.5193 -14.5193 -13.7372 -13.7372 -13.6534 -13.6534 -3.1608 -3.1608 -2.7120 -2.7120 -2.4025 -2.4025 -1.6592 -1.6592 -1.4177 -1.4177 -1.0643 -1.0643 -1.0102 -1.0102 -0.6282 -0.6282 -0.4905 -0.4905 -0.4774 -0.4774 0.7459 0.7459 1.1033 1.1033 1.1440 1.1440 1.2655 1.2655 1.3136 1.3136 1.3431 1.3431 1.4451 1.4451 1.4748 1.4748 1.5393 1.5393 1.6579 1.6579 1.7670 1.7670 1.8826 1.8826 1.9421 1.9421 1.9711 1.9711 8.4032 8.4032 10.9528 10.9528 11.2825 11.2825 11.6188 11.6188 11.7861 11.7861 12.1846 12.1846 12.5387 12.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 14199 PWs) bands (ev): -18.7142 -18.7142 -18.7055 -18.7055 -18.3470 -18.3470 -17.7741 -17.7741 -17.7543 -17.7543 -17.6859 -17.6859 -16.1814 -16.1814 -16.1572 -16.1572 -15.4631 -15.4631 -14.5426 -14.5426 -14.5237 -14.5237 -13.7350 -13.7350 -13.6561 -13.6561 -3.1350 -3.1350 -2.7563 -2.7563 -2.4356 -2.4356 -1.7124 -1.7124 -1.5102 -1.5102 -1.1724 -1.1724 -1.0247 -1.0247 -0.6001 -0.6001 -0.4749 -0.4749 -0.2131 -0.2131 0.8189 0.8189 1.0649 1.0649 1.1550 1.1550 1.2922 1.2922 1.3671 1.3671 1.4015 1.4015 1.4273 1.4273 1.4563 1.4563 1.5173 1.5173 1.6278 1.6278 1.6915 1.6915 1.8596 1.8596 1.9344 1.9344 1.9691 1.9691 8.6493 8.6493 11.0503 11.0503 11.0985 11.0985 11.5633 11.5633 11.6734 11.6734 12.0949 12.0949 12.1811 12.1811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 14175 PWs) bands (ev): -18.7221 -18.7221 -18.7135 -18.7135 -18.3136 -18.3136 -17.7604 -17.7604 -17.7401 -17.7401 -17.7202 -17.7202 -16.1807 -16.1807 -16.1590 -16.1590 -15.4626 -15.4626 -14.5485 -14.5485 -14.5307 -14.5307 -13.7326 -13.7326 -13.6594 -13.6594 -3.0997 -3.0997 -2.8177 -2.8177 -2.4930 -2.4930 -1.7722 -1.7722 -1.6248 -1.6248 -1.3012 -1.3012 -1.1168 -1.1168 -0.5002 -0.5002 -0.2011 -0.2011 -0.1025 -0.1025 0.8748 0.8748 1.0793 1.0793 1.1492 1.1492 1.3117 1.3117 1.3282 1.3282 1.4215 1.4215 1.4404 1.4404 1.4834 1.4834 1.5366 1.5366 1.5856 1.5856 1.6580 1.6580 1.8237 1.8237 1.9090 1.9090 1.9449 1.9449 9.0277 9.0277 10.8849 10.8849 11.1040 11.1040 11.3891 11.3891 11.6493 11.6493 11.7099 11.7099 12.8233 12.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14218 PWs) bands (ev): -18.7128 -18.7128 -18.7009 -18.7009 -18.3474 -18.3474 -17.7996 -17.7996 -17.7675 -17.7675 -17.6569 -17.6569 -16.1822 -16.1822 -16.1566 -16.1566 -15.4635 -15.4635 -14.5449 -14.5449 -14.5210 -14.5210 -13.7214 -13.7214 -13.6763 -13.6763 -3.0718 -3.0718 -2.6873 -2.6873 -2.3952 -2.3952 -1.6054 -1.6054 -1.2887 -1.2887 -1.0754 -1.0754 -0.9668 -0.9668 -0.6165 -0.6165 -0.3908 -0.3908 -0.2707 -0.2707 0.6409 0.6409 0.8410 0.8410 1.0700 1.0700 1.1803 1.1803 1.2592 1.2592 1.3010 1.3010 1.3475 1.3475 1.3565 1.3565 1.4426 1.4426 1.6494 1.6494 1.7121 1.7121 1.8598 1.8598 1.9209 1.9209 1.9352 1.9352 8.9345 8.9345 10.9902 10.9902 11.2557 11.2557 11.6956 11.6956 11.8779 11.8779 12.3444 12.3444 12.4256 12.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 14183 PWs) bands (ev): -18.7181 -18.7181 -18.7063 -18.7063 -18.3305 -18.3305 -17.7881 -17.7881 -17.7581 -17.7581 -17.6757 -17.6757 -16.1817 -16.1817 -16.1578 -16.1578 -15.4632 -15.4632 -14.5499 -14.5499 -14.5260 -14.5260 -13.7181 -13.7181 -13.6808 -13.6808 -3.0546 -3.0546 -2.6552 -2.6552 -2.4849 -2.4849 -1.5859 -1.5859 -1.3282 -1.3282 -1.1595 -1.1595 -1.0571 -1.0571 -0.5497 -0.5497 -0.4249 -0.4249 -0.2324 -0.2324 0.7212 0.7212 0.8718 0.8718 1.0409 1.0409 1.1777 1.1777 1.2179 1.2179 1.3404 1.3404 1.3718 1.3718 1.4699 1.4699 1.5027 1.5027 1.6094 1.6094 1.6784 1.6784 1.8413 1.8413 1.9149 1.9149 1.9380 1.9380 8.9979 8.9979 11.3504 11.3504 11.4606 11.4606 11.5565 11.5565 11.8575 11.8575 12.1895 12.1895 12.4378 12.4378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 14184 PWs) bands (ev): -18.7267 -18.7267 -18.7145 -18.7145 -18.3011 -18.3011 -17.7698 -17.7698 -17.7435 -17.7435 -17.7074 -17.7074 -16.1810 -16.1810 -16.1599 -16.1599 -15.4627 -15.4627 -14.5586 -14.5586 -14.5335 -14.5335 -13.7155 -13.7155 -13.6854 -13.6854 -2.9953 -2.9953 -2.6732 -2.6732 -2.5799 -2.5799 -1.5924 -1.5924 -1.4857 -1.4857 -1.2264 -1.2264 -1.0149 -1.0149 -0.5330 -0.5330 -0.3915 -0.3915 -0.3099 -0.3099 0.6840 0.6840 0.9902 0.9902 1.0619 1.0619 1.2711 1.2711 1.2953 1.2953 1.3980 1.3980 1.4270 1.4270 1.4704 1.4704 1.5365 1.5365 1.5941 1.5941 1.6433 1.6433 1.8139 1.8139 1.8688 1.8688 1.9387 1.9387 9.1136 9.1136 11.3201 11.3201 11.3664 11.3664 11.8829 11.8829 11.9931 11.9931 12.2004 12.2004 12.6114 12.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14211 PWs) bands (ev): -18.7114 -18.7114 -18.7016 -18.7016 -18.3511 -18.3511 -17.7932 -17.7932 -17.7698 -17.7698 -17.6586 -17.6586 -16.1821 -16.1821 -16.1565 -16.1565 -15.4635 -15.4635 -14.5428 -14.5428 -14.5216 -14.5216 -13.7254 -13.7254 -13.6709 -13.6709 -3.0973 -3.0973 -2.6683 -2.6683 -2.4138 -2.4138 -1.5551 -1.5551 -1.3888 -1.3888 -1.0972 -1.0972 -0.9750 -0.9750 -0.5343 -0.5343 -0.4032 -0.4032 -0.3818 -0.3818 0.6745 0.6745 0.9597 0.9597 1.0132 1.0132 1.1958 1.1958 1.2523 1.2523 1.2793 1.2793 1.3973 1.3973 1.4473 1.4473 1.5127 1.5127 1.5882 1.5882 1.7045 1.7045 1.8583 1.8583 1.9228 1.9228 1.9354 1.9354 8.8149 8.8149 11.0567 11.0567 11.1957 11.1957 11.7393 11.7393 11.8843 11.8843 12.4303 12.4303 12.5649 12.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 14192 PWs) bands (ev): -18.7166 -18.7166 -18.7069 -18.7069 -18.3339 -18.3339 -17.7825 -17.7825 -17.7601 -17.7601 -17.6776 -17.6776 -16.1816 -16.1816 -16.1577 -16.1577 -15.4632 -15.4632 -14.5473 -14.5473 -14.5267 -14.5267 -13.7240 -13.7240 -13.6735 -13.6735 -3.0691 -3.0691 -2.6908 -2.6908 -2.4560 -2.4560 -1.5830 -1.5830 -1.4273 -1.4273 -1.1471 -1.1471 -1.0459 -1.0459 -0.5435 -0.5435 -0.4520 -0.4520 -0.2107 -0.2107 0.7430 0.7430 0.8726 0.8726 1.0139 1.0139 1.2294 1.2294 1.3209 1.3209 1.3688 1.3688 1.4187 1.4187 1.4582 1.4582 1.5069 1.5069 1.5862 1.5862 1.6427 1.6427 1.8434 1.8434 1.9171 1.9171 1.9395 1.9395 8.9173 8.9173 11.2413 11.2413 11.5069 11.5069 11.6839 11.6839 11.8136 11.8136 12.0402 12.0402 12.3000 12.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 14203 PWs) bands (ev): -18.7249 -18.7249 -18.7152 -18.7152 -18.3036 -18.3036 -17.7660 -17.7660 -17.7448 -17.7448 -17.7099 -17.7099 -16.1809 -16.1809 -16.1597 -16.1597 -15.4627 -15.4627 -14.5548 -14.5548 -14.5349 -14.5349 -13.7215 -13.7215 -13.6777 -13.6777 -3.0177 -3.0177 -2.7224 -2.7224 -2.5342 -2.5342 -1.6361 -1.6361 -1.4826 -1.4826 -1.2306 -1.2306 -1.1255 -1.1255 -0.5322 -0.5322 -0.3429 -0.3429 -0.2039 -0.2039 0.7157 0.7157 1.0093 1.0093 1.0610 1.0610 1.2788 1.2788 1.3037 1.3037 1.3893 1.3893 1.4298 1.4298 1.5058 1.5058 1.5445 1.5445 1.5821 1.5821 1.6313 1.6313 1.8149 1.8149 1.8886 1.8886 1.9253 1.9253 9.0862 9.0862 11.1809 11.1809 11.5174 11.5174 11.7598 11.7598 11.8209 11.8209 12.1302 12.1302 12.4530 12.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14231 PWs) bands (ev): -18.7124 -18.7124 -18.7026 -18.7026 -18.3416 -18.3416 -17.7986 -17.7986 -17.7748 -17.7748 -17.6544 -17.6544 -16.1823 -16.1823 -16.1567 -16.1567 -15.4635 -15.4635 -14.5448 -14.5448 -14.5234 -14.5234 -13.7105 -13.7105 -13.6893 -13.6893 -3.0544 -3.0544 -2.6280 -2.6280 -2.4440 -2.4440 -1.5313 -1.5313 -1.2440 -1.2440 -1.1476 -1.1476 -1.0077 -1.0077 -0.4766 -0.4766 -0.3439 -0.3439 -0.2642 -0.2642 0.6055 0.6055 0.7843 0.7843 0.9190 0.9190 1.1828 1.1828 1.2049 1.2049 1.2569 1.2569 1.3582 1.3582 1.4497 1.4497 1.4855 1.4855 1.5747 1.5747 1.6776 1.6776 1.8411 1.8411 1.9033 1.9033 1.9173 1.9173 9.0759 9.0759 11.1179 11.1179 11.3145 11.3145 11.6715 11.6715 12.2281 12.2281 12.2694 12.2694 12.4403 12.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 14229 PWs) bands (ev): -18.7178 -18.7178 -18.7080 -18.7080 -18.3255 -18.3255 -17.7871 -17.7871 -17.7645 -17.7645 -17.6726 -17.6726 -16.1818 -16.1818 -16.1580 -16.1580 -15.4632 -15.4632 -14.5496 -14.5496 -14.5292 -14.5292 -13.7099 -13.7099 -13.6914 -13.6914 -3.0214 -3.0214 -2.6346 -2.6346 -2.4957 -2.4957 -1.5386 -1.5386 -1.3041 -1.3041 -1.1592 -1.1592 -1.0255 -1.0255 -0.4779 -0.4779 -0.3927 -0.3927 -0.3308 -0.3308 0.7205 0.7205 0.7706 0.7706 0.8981 0.8981 1.2354 1.2354 1.2932 1.2932 1.3153 1.3153 1.3809 1.3809 1.4441 1.4441 1.5137 1.5137 1.5588 1.5588 1.6334 1.6334 1.8317 1.8317 1.9088 1.9088 1.9225 1.9225 9.1024 9.1024 11.3876 11.3876 11.5733 11.5733 11.7703 11.7703 12.0888 12.0888 12.1703 12.1703 12.2027 12.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5025 ( 14202 PWs) bands (ev): -18.7263 -18.7263 -18.7166 -18.7166 -18.2973 -18.2973 -17.7692 -17.7692 -17.7479 -17.7479 -17.7036 -17.7036 -16.1811 -16.1811 -16.1602 -16.1602 -15.4628 -15.4628 -14.5577 -14.5577 -14.5383 -14.5383 -13.7084 -13.7084 -13.6952 -13.6952 -2.9540 -2.9540 -2.6445 -2.6445 -2.5857 -2.5857 -1.5463 -1.5463 -1.3925 -1.3925 -1.2442 -1.2442 -1.0225 -1.0225 -0.5235 -0.5235 -0.4664 -0.4664 -0.3463 -0.3463 0.6989 0.6989 0.9142 0.9142 1.0419 1.0419 1.2424 1.2424 1.2756 1.2756 1.3424 1.3424 1.4193 1.4193 1.5157 1.5157 1.5433 1.5433 1.5853 1.5853 1.6278 1.6278 1.8193 1.8193 1.8745 1.8745 1.9137 1.9137 9.1586 9.1586 11.4874 11.4874 11.6410 11.6410 11.7533 11.7533 12.1124 12.1124 12.3527 12.3527 12.4464 12.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2513 ( 14199 PWs) bands (ev): -18.7144 -18.7144 -18.7054 -18.7054 -18.3471 -18.3471 -17.7738 -17.7738 -17.7547 -17.7547 -17.6857 -17.6857 -16.1814 -16.1814 -16.1572 -16.1572 -15.4631 -15.4631 -14.5428 -14.5428 -14.5235 -14.5235 -13.7361 -13.7361 -13.6551 -13.6551 -3.1289 -3.1289 -2.7753 -2.7753 -2.4166 -2.4166 -1.7169 -1.7169 -1.5226 -1.5226 -1.1694 -1.1694 -1.0288 -1.0288 -0.5894 -0.5894 -0.4157 -0.4157 -0.2706 -0.2706 0.8384 0.8384 1.0199 1.0199 1.1175 1.1175 1.3240 1.3240 1.3769 1.3769 1.3906 1.3906 1.4582 1.4582 1.4681 1.4681 1.5391 1.5391 1.5965 1.5965 1.6945 1.6945 1.8642 1.8642 1.9312 1.9312 1.9648 1.9648 8.6408 8.6408 10.9645 10.9645 11.2707 11.2707 11.4882 11.4882 11.8163 11.8163 11.8795 11.8795 12.3428 12.3428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5025 ( 14175 PWs) bands (ev): -18.7222 -18.7222 -18.7134 -18.7134 -18.3136 -18.3136 -17.7604 -17.7604 -17.7403 -17.7403 -17.7199 -17.7199 -16.1807 -16.1807 -16.1590 -16.1590 -15.4626 -15.4626 -14.5487 -14.5487 -14.5305 -14.5305 -13.7333 -13.7333 -13.6588 -13.6588 -3.0997 -3.0997 -2.8220 -2.8220 -2.4838 -2.4838 -1.7757 -1.7757 -1.6164 -1.6164 -1.3048 -1.3048 -1.1378 -1.1378 -0.5100 -0.5100 -0.2050 -0.2050 -0.0496 -0.0496 0.8571 0.8571 1.0607 1.0607 1.1296 1.1296 1.2873 1.2873 1.3430 1.3430 1.4155 1.4155 1.4686 1.4686 1.4988 1.4988 1.5441 1.5441 1.6131 1.6131 1.6365 1.6365 1.8196 1.8196 1.9053 1.9053 1.9436 1.9436 9.0069 9.0069 11.0117 11.0117 11.1572 11.1572 11.3919 11.3919 11.4817 11.4817 11.7108 11.7108 12.8852 12.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2513 ( 14183 PWs) bands (ev): -18.7182 -18.7182 -18.7061 -18.7061 -18.3306 -18.3306 -17.7878 -17.7878 -17.7585 -17.7585 -17.6755 -17.6755 -16.1817 -16.1817 -16.1578 -16.1578 -15.4632 -15.4632 -14.5501 -14.5501 -14.5257 -14.5257 -13.7214 -13.7214 -13.6776 -13.6776 -3.0416 -3.0416 -2.7090 -2.7090 -2.4335 -2.4335 -1.6082 -1.6082 -1.3463 -1.3463 -1.1727 -1.1727 -1.0200 -1.0200 -0.4829 -0.4829 -0.4382 -0.4382 -0.2679 -0.2679 0.7370 0.7370 0.7759 0.7759 1.0134 1.0134 1.2251 1.2251 1.2764 1.2764 1.3645 1.3645 1.3860 1.3860 1.4640 1.4640 1.4748 1.4748 1.5996 1.5996 1.6763 1.6763 1.8461 1.8461 1.9130 1.9130 1.9339 1.9339 8.9823 8.9823 11.2292 11.2292 11.5877 11.5877 11.7776 11.7776 11.8174 11.8174 12.1588 12.1588 12.4859 12.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.5025 ( 14184 PWs) bands (ev): -18.7268 -18.7268 -18.7144 -18.7144 -18.3012 -18.3012 -17.7698 -17.7698 -17.7438 -17.7438 -17.7071 -17.7071 -16.1810 -16.1810 -16.1599 -16.1599 -15.4627 -15.4627 -14.5588 -14.5588 -14.5333 -14.5333 -13.7179 -13.7179 -13.6830 -13.6830 -2.9954 -2.9954 -2.6989 -2.6989 -2.5464 -2.5464 -1.5902 -1.5902 -1.4767 -1.4767 -1.2203 -1.2203 -1.0868 -1.0868 -0.5473 -0.5473 -0.3889 -0.3889 -0.2122 -0.2122 0.6512 0.6512 0.9761 0.9761 1.0263 1.0263 1.2622 1.2622 1.3262 1.3262 1.3823 1.3823 1.4342 1.4342 1.5004 1.5004 1.5562 1.5562 1.6030 1.6030 1.6227 1.6227 1.8136 1.8136 1.8679 1.8679 1.9324 1.9324 9.0843 9.0843 11.4999 11.4999 11.6412 11.6412 11.7742 11.7742 11.7863 11.7863 12.1304 12.1304 12.5135 12.5135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.2565 ev ! total energy = -534.90092643 Ry Harris-Foulkes estimate = -534.90092643 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.86511943 Ry hartree contribution = 202.65839037 Ry xc contribution = -118.88815585 Ry ewald contribution = -299.80604152 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2SnF6.save init_run : 2.95s CPU 3.16s WALL ( 1 calls) electrons : 82.04s CPU 82.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.40s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 71.11s CPU 71.68s WALL ( 8 calls) sum_band : 8.98s CPU 9.08s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 2.05s CPU 2.08s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 323 calls) cegterg : 65.81s CPU 66.19s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.35s WALL ( 152 calls) addusdens : 0.40s CPU 0.42s WALL ( 8 calls) Called by *egterg: h_psi : 44.96s CPU 45.22s WALL ( 765 calls) s_psi : 2.36s CPU 2.41s WALL ( 765 calls) g_psi : 0.12s CPU 0.13s WALL ( 594 calls) cdiaghg : 10.54s CPU 10.69s WALL ( 746 calls) cegterg:over : 3.54s CPU 3.42s WALL ( 594 calls) cegterg:upda : 3.02s CPU 3.05s WALL ( 594 calls) cegterg:last : 0.90s CPU 0.93s WALL ( 152 calls) cdiaghg:chol : 0.59s CPU 0.64s WALL ( 746 calls) cdiaghg:inve : 0.34s CPU 0.45s WALL ( 746 calls) cdiaghg:para : 0.82s CPU 0.83s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 37.57s CPU 37.90s WALL ( 765 calls) h_psi:vnl : 7.20s CPU 7.15s WALL ( 765 calls) add_vuspsi : 3.92s CPU 3.98s WALL ( 765 calls) General routines calbec : 4.29s CPU 4.19s WALL ( 917 calls) fft : 0.07s CPU 0.07s WALL ( 167 calls) fftw : 41.56s CPU 41.96s WALL ( 183628 calls) Parallel routines fft_scatter : 12.32s CPU 12.50s WALL ( 183795 calls) PWSCF : 1m29.83s CPU 1m33.48s WALL This run was terminated on: 17:39:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=