Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:40 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 75 47 13 2575 1276 196 Max 76 48 14 2578 1298 200 Sum 2713 1711 499 92769 46367 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.1188 a.u. unit-cell volume = 971.9929 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.118837 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 46367 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 328, 84) NL pseudopotentials 0.38 Mb ( 164, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 602) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 328, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.39 Mb ( 152, 2, 84) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 69.99781, renormalised to 70.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 8.6 secs total energy = -617.88412279 Ry Harris-Foulkes estimate = -618.75650188 Ry estimated scf accuracy < 1.16497136 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 13.9 secs total energy = -618.18371630 Ry Harris-Foulkes estimate = -618.72548267 Ry estimated scf accuracy < 1.08756721 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.5 secs total energy = -618.41201666 Ry Harris-Foulkes estimate = -618.41384061 Ry estimated scf accuracy < 0.00635668 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-06, avg # of iterations = 6.1 total cpu time spent up to now is 25.6 secs total energy = -618.41381586 Ry Harris-Foulkes estimate = -618.41427636 Ry estimated scf accuracy < 0.00080779 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.8 total cpu time spent up to now is 31.3 secs total energy = -618.41400092 Ry Harris-Foulkes estimate = -618.41400329 Ry estimated scf accuracy < 0.00001741 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -618.41400506 Ry Harris-Foulkes estimate = -618.41400437 Ry estimated scf accuracy < 0.00000207 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.3 secs total energy = -618.41400544 Ry Harris-Foulkes estimate = -618.41400538 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -21.3434 -21.3434 -21.3434 -21.3434 -21.0698 -21.0698 -20.2759 -20.2759 -20.2400 -20.2400 -20.2400 -20.2400 -17.7884 -17.7884 -17.7884 -17.7884 -17.5432 -17.5432 -17.5432 -17.5432 -17.0189 -17.0189 -16.6869 -16.6869 -16.6869 -16.6869 -16.5287 -16.5287 -15.7363 -15.7363 -15.7363 -15.7363 -6.7234 -6.7234 -3.9017 -3.9017 -3.7254 -3.7254 -3.7254 -3.7254 -1.7062 -1.7062 -1.7062 -1.7062 -1.6607 -1.6607 -0.9267 -0.9267 -0.8676 -0.8676 -0.8676 -0.8676 -0.7756 -0.7756 -0.7756 -0.7756 -0.7682 -0.7682 -0.7682 -0.7682 -0.7387 -0.7387 -0.1512 -0.1512 -0.1184 -0.1184 -0.1184 -0.1184 0.9988 0.9988 8.1040 8.1040 8.7579 8.7579 8.8038 8.8038 8.8038 8.8038 10.9764 10.9764 11.5426 11.5426 13.5897 13.5917 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 0.2449 ( 5829 PWs) bands (ev): -21.3366 -21.3366 -21.3364 -21.3364 -21.0458 -21.0458 -20.2998 -20.2998 -20.2670 -20.2670 -20.2616 -20.2616 -17.7647 -17.7647 -17.7641 -17.7641 -17.5374 -17.5374 -17.5370 -17.5370 -17.0186 -17.0186 -16.6350 -16.6350 -16.6350 -16.6350 -16.5289 -16.5289 -15.8168 -15.8168 -15.8166 -15.8166 -6.5132 -6.5132 -4.1285 -4.1285 -3.6454 -3.6454 -3.5446 -3.5446 -1.6891 -1.6891 -1.6536 -1.6536 -1.6185 -1.6185 -1.1880 -1.1880 -1.0022 -1.0022 -0.9917 -0.9917 -0.9168 -0.9168 -0.8939 -0.8939 -0.7885 -0.7885 -0.7848 -0.7848 -0.7220 -0.7220 -0.2102 -0.2102 -0.1801 -0.1801 -0.1624 -0.1624 1.6032 1.6032 7.5675 7.5675 8.6138 8.6138 9.0377 9.0377 9.7324 9.7324 11.0040 11.0040 11.4625 11.4625 13.5821 13.6317 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 0.4899 ( 5807 PWs) bands (ev): -21.3252 -21.3252 -21.3246 -21.3246 -21.0025 -21.0025 -20.3442 -20.3442 -20.3089 -20.3089 -20.2963 -20.2963 -17.7303 -17.7303 -17.7292 -17.7292 -17.5261 -17.5261 -17.5247 -17.5247 -17.0182 -17.0182 -16.5291 -16.5291 -16.5123 -16.5123 -16.5122 -16.5122 -15.9838 -15.9838 -15.9836 -15.9836 -5.9744 -5.9744 -4.8534 -4.8534 -3.2542 -3.2542 -3.1545 -3.1545 -1.6769 -1.6769 -1.6470 -1.6470 -1.6227 -1.6227 -1.4953 -1.4953 -1.3301 -1.3301 -1.3246 -1.3246 -1.0418 -1.0418 -1.0412 -1.0412 -0.7721 -0.7721 -0.7556 -0.7556 -0.6582 -0.6582 -0.2934 -0.2934 -0.2631 -0.2631 -0.2366 -0.2366 2.4580 2.4580 6.7821 6.7821 9.0262 9.0262 9.4303 9.4303 10.3469 10.3469 10.9889 10.9889 11.9197 11.9197 13.1153 13.1153 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 0.2309-0.0816 ( 5829 PWs) bands (ev): -21.3366 -21.3366 -21.3364 -21.3364 -21.0458 -21.0458 -20.2998 -20.2998 -20.2670 -20.2670 -20.2616 -20.2616 -17.7647 -17.7647 -17.7641 -17.7641 -17.5374 -17.5374 -17.5370 -17.5370 -17.0186 -17.0186 -16.6350 -16.6350 -16.6350 -16.6350 -16.5289 -16.5289 -15.8168 -15.8168 -15.8166 -15.8166 -6.5132 -6.5132 -4.1285 -4.1285 -3.6454 -3.6454 -3.5446 -3.5446 -1.6891 -1.6891 -1.6536 -1.6536 -1.6185 -1.6185 -1.1880 -1.1880 -1.0022 -1.0022 -0.9917 -0.9917 -0.9168 -0.9168 -0.8939 -0.8939 -0.7885 -0.7885 -0.7848 -0.7848 -0.7220 -0.7220 -0.2102 -0.2102 -0.1801 -0.1801 -0.1624 -0.1624 1.6032 1.6032 7.5675 7.5675 8.6138 8.6138 9.0377 9.0377 9.7324 9.7324 11.0040 11.0040 11.4625 11.4625 13.5821 13.5821 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 0.1633 ( 5826 PWs) bands (ev): -21.3428 -21.3428 -21.3355 -21.3355 -21.0419 -21.0419 -20.3196 -20.3196 -20.2609 -20.2609 -20.2416 -20.2416 -17.7876 -17.7876 -17.7428 -17.7428 -17.5442 -17.5442 -17.5312 -17.5312 -17.0185 -17.0185 -16.6865 -16.6865 -16.5672 -16.5672 -16.5289 -16.5289 -15.9244 -15.9244 -15.7362 -15.7362 -6.4425 -6.4425 -3.8843 -3.8843 -3.7390 -3.7390 -3.6769 -3.6769 -1.7073 -1.7073 -1.6197 -1.6197 -1.5839 -1.5839 -1.4282 -1.4282 -1.1982 -1.1982 -0.9386 -0.9386 -0.8989 -0.8989 -0.7976 -0.7976 -0.7887 -0.7887 -0.7756 -0.7756 -0.7607 -0.7607 -0.2606 -0.2606 -0.2364 -0.2364 -0.1289 -0.1289 1.8364 1.8364 7.7939 7.7939 8.4476 8.4476 8.8510 8.8510 10.0877 10.0877 10.8280 10.8280 11.3745 11.3745 13.5939 13.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 5823 PWs) bands (ev): -21.3373 -21.3373 -21.3356 -21.3356 -21.0171 -21.0171 -20.3262 -20.3262 -20.2831 -20.2831 -20.2658 -20.2658 -17.7633 -17.7633 -17.7264 -17.7264 -17.5387 -17.5387 -17.5285 -17.5285 -17.0182 -17.0182 -16.6343 -16.6343 -16.5290 -16.5290 -16.4907 -16.4907 -16.0402 -16.0402 -15.8165 -15.8165 -6.0123 -6.0123 -4.4189 -4.4189 -3.5320 -3.5320 -3.2927 -3.2927 -2.0258 -2.0258 -1.6901 -1.6901 -1.5252 -1.5252 -1.4951 -1.4951 -1.3942 -1.3942 -1.0840 -1.0840 -0.9469 -0.9469 -0.9288 -0.9288 -0.8429 -0.8429 -0.8040 -0.8040 -0.7184 -0.7184 -0.3498 -0.3498 -0.3199 -0.3199 -0.1796 -0.1796 2.6038 2.6038 7.3068 7.3068 8.7190 8.7190 9.0842 9.0842 10.5816 10.5816 10.8165 10.8165 11.4950 11.4950 13.3843 13.3843 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 0.2309-0.5715 ( 5799 PWs) bands (ev): -21.3401 -21.3401 -21.3245 -21.3245 -21.0031 -21.0031 -20.3366 -20.3366 -20.3042 -20.3042 -20.2748 -20.2748 -17.7368 -17.7368 -17.7292 -17.7292 -17.5338 -17.5338 -17.5260 -17.5260 -17.0180 -17.0180 -16.5467 -16.5467 -16.5291 -16.5291 -16.5119 -16.5119 -15.9836 -15.9836 -15.9690 -15.9690 -5.6994 -5.6994 -4.8409 -4.8409 -3.3941 -3.3941 -3.1510 -3.1510 -1.9331 -1.9331 -1.6513 -1.6513 -1.6181 -1.6181 -1.6009 -1.6009 -1.3807 -1.3807 -1.2263 -1.2263 -1.0198 -1.0198 -0.9753 -0.9753 -0.8839 -0.8839 -0.7882 -0.7882 -0.6859 -0.6859 -0.3669 -0.3669 -0.3005 -0.3005 -0.2585 -0.2585 2.8786 2.8786 7.0094 7.0094 8.7542 8.7542 9.2898 9.2898 10.5970 10.5970 11.0470 11.0470 11.9814 11.9814 13.2196 13.2196 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 0.2309-0.3266 ( 5821 PWs) bands (ev): -21.3403 -21.3403 -21.3251 -21.3251 -21.0198 -21.0198 -20.3328 -20.3328 -20.3021 -20.3021 -20.2518 -20.2518 -17.7611 -17.7611 -17.7300 -17.7300 -17.5388 -17.5388 -17.5250 -17.5250 -17.0183 -17.0183 -16.6274 -16.6274 -16.5290 -16.5290 -16.5124 -16.5124 -15.9837 -15.9837 -15.8392 -15.8392 -6.1867 -6.1867 -4.3665 -4.3665 -3.6896 -3.6896 -3.2282 -3.2282 -1.6785 -1.6785 -1.5986 -1.5986 -1.5551 -1.5551 -1.4860 -1.4860 -1.4484 -1.4484 -1.0489 -1.0489 -0.9501 -0.9501 -0.8959 -0.8959 -0.8773 -0.8773 -0.8010 -0.8010 -0.7010 -0.7010 -0.2907 -0.2907 -0.2582 -0.2582 -0.2076 -0.2076 2.2778 2.2778 7.2804 7.2804 8.5658 8.5658 9.2653 9.2653 10.3954 10.3954 10.9866 10.9866 11.4710 11.4710 13.2666 13.2666 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 0.4619-0.1633 ( 5807 PWs) bands (ev): -21.3252 -21.3252 -21.3246 -21.3246 -21.0025 -21.0025 -20.3442 -20.3442 -20.3089 -20.3089 -20.2963 -20.2963 -17.7303 -17.7303 -17.7292 -17.7292 -17.5261 -17.5261 -17.5247 -17.5247 -17.0182 -17.0182 -16.5291 -16.5291 -16.5123 -16.5123 -16.5122 -16.5122 -15.9838 -15.9838 -15.9836 -15.9836 -5.9744 -5.9744 -4.8534 -4.8534 -3.2542 -3.2542 -3.1545 -3.1545 -1.6769 -1.6769 -1.6470 -1.6470 -1.6227 -1.6227 -1.4953 -1.4953 -1.3301 -1.3301 -1.3246 -1.3246 -1.0418 -1.0418 -1.0412 -1.0412 -0.7721 -0.7721 -0.7556 -0.7556 -0.6582 -0.6582 -0.2934 -0.2934 -0.2631 -0.2631 -0.2366 -0.2366 2.4580 2.4580 6.7821 6.7821 9.0262 9.0262 9.4303 9.4303 10.3469 10.3469 10.9889 10.9889 11.9197 11.9197 13.1153 13.1153 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 0.0816 ( 5823 PWs) bands (ev): -21.3373 -21.3373 -21.3356 -21.3356 -21.0171 -21.0171 -20.3262 -20.3262 -20.2831 -20.2831 -20.2658 -20.2658 -17.7633 -17.7633 -17.7264 -17.7264 -17.5387 -17.5387 -17.5285 -17.5285 -17.0182 -17.0182 -16.6343 -16.6343 -16.5290 -16.5290 -16.4907 -16.4907 -16.0402 -16.0402 -15.8165 -15.8165 -6.0123 -6.0123 -4.4189 -4.4189 -3.5320 -3.5320 -3.2927 -3.2927 -2.0258 -2.0258 -1.6901 -1.6901 -1.5252 -1.5252 -1.4951 -1.4951 -1.3942 -1.3942 -1.0840 -1.0840 -0.9469 -0.9469 -0.9288 -0.9288 -0.8429 -0.8429 -0.8040 -0.8040 -0.7184 -0.7184 -0.3498 -0.3498 -0.3199 -0.3199 -0.1796 -0.1796 2.6038 2.6038 7.3068 7.3068 8.7190 8.7190 9.0842 9.0842 10.5816 10.5816 10.8165 10.8165 11.4950 11.4950 13.3843 13.3843 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 0.3266 ( 5814 PWs) bands (ev): -21.3589 -21.3589 -21.3416 -21.3416 -21.0272 -21.0272 -20.2927 -20.2927 -20.2591 -20.2591 -20.2442 -20.2442 -17.7864 -17.7864 -17.7309 -17.7309 -17.5459 -17.5459 -17.5390 -17.5390 -17.0181 -17.0181 -16.6856 -16.6856 -16.5290 -16.5290 -16.5156 -16.5156 -16.0570 -16.0570 -15.7360 -15.7360 -5.7836 -5.7836 -3.7755 -3.7755 -3.6779 -3.6779 -3.5960 -3.5960 -2.8375 -2.8375 -1.7252 -1.7252 -1.4842 -1.4842 -1.3878 -1.3878 -1.3519 -1.3519 -1.1031 -1.1031 -1.0613 -1.0613 -0.8410 -0.8410 -0.8097 -0.8097 -0.7841 -0.7841 -0.7772 -0.7772 -0.4410 -0.4410 -0.4180 -0.4180 -0.1319 -0.1319 3.0767 3.0767 8.0141 8.0141 8.5359 8.5359 8.9029 8.9029 9.6264 9.6264 11.1972 11.1972 11.6421 11.6421 13.3881 13.3882 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 0.4619-0.6532 ( 5812 PWs) bands (ev): -21.3602 -21.3602 -21.3350 -21.3350 -21.0197 -21.0197 -20.2978 -20.2978 -20.2680 -20.2680 -20.2545 -20.2545 -17.7626 -17.7626 -17.7380 -17.7380 -17.5420 -17.5420 -17.5396 -17.5396 -17.0180 -17.0180 -16.6339 -16.6339 -16.5507 -16.5507 -16.5290 -16.5290 -16.0123 -16.0123 -15.8164 -15.8164 -5.5690 -5.5690 -4.3184 -4.3184 -3.5457 -3.5457 -3.4571 -3.4571 -2.6415 -2.6415 -1.6986 -1.6986 -1.5695 -1.5695 -1.3177 -1.3177 -1.3036 -1.3036 -1.1722 -1.1722 -1.1618 -1.1618 -0.8714 -0.8714 -0.8623 -0.8623 -0.8450 -0.8450 -0.7466 -0.7466 -0.4455 -0.4455 -0.4032 -0.4032 -0.1825 -0.1825 3.2420 3.2420 7.8063 7.8063 8.4064 8.4064 8.9350 8.9350 9.9718 9.9718 11.3888 11.3888 12.0707 12.0707 12.8835 12.8835 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 0.4619-0.4082 ( 5799 PWs) bands (ev): -21.3401 -21.3401 -21.3245 -21.3245 -21.0031 -21.0031 -20.3366 -20.3366 -20.3042 -20.3042 -20.2748 -20.2748 -17.7368 -17.7368 -17.7292 -17.7292 -17.5338 -17.5338 -17.5260 -17.5260 -17.0180 -17.0180 -16.5467 -16.5467 -16.5291 -16.5291 -16.5119 -16.5119 -15.9836 -15.9836 -15.9690 -15.9690 -5.6994 -5.6994 -4.8409 -4.8409 -3.3941 -3.3941 -3.1510 -3.1510 -1.9331 -1.9331 -1.6513 -1.6513 -1.6181 -1.6181 -1.6009 -1.6009 -1.3807 -1.3807 -1.2263 -1.2263 -1.0198 -1.0198 -0.9753 -0.9753 -0.8839 -0.8839 -0.7882 -0.7882 -0.6859 -0.6859 -0.3669 -0.3669 -0.3005 -0.3005 -0.2585 -0.2585 2.8786 2.8786 7.0094 7.0094 8.7542 8.7542 9.2898 9.2898 10.5970 10.5970 11.0470 11.0470 11.9814 11.9814 13.2196 13.2196 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 0.3464-0.2449 ( 5823 PWs) bands (ev): -21.3373 -21.3373 -21.3356 -21.3356 -21.0171 -21.0171 -20.3262 -20.3262 -20.2831 -20.2831 -20.2658 -20.2658 -17.7633 -17.7633 -17.7264 -17.7264 -17.5387 -17.5387 -17.5285 -17.5285 -17.0182 -17.0182 -16.6343 -16.6343 -16.5290 -16.5290 -16.4907 -16.4907 -16.0402 -16.0402 -15.8165 -15.8165 -6.0123 -6.0123 -4.4189 -4.4189 -3.5320 -3.5320 -3.2927 -3.2927 -2.0258 -2.0258 -1.6901 -1.6901 -1.5252 -1.5252 -1.4951 -1.4951 -1.3942 -1.3942 -1.0840 -1.0840 -0.9469 -0.9469 -0.9288 -0.9288 -0.8429 -0.8429 -0.8040 -0.8040 -0.7184 -0.7184 -0.3498 -0.3498 -0.3199 -0.3199 -0.1796 -0.1796 2.6038 2.6038 7.3068 7.3068 8.7190 8.7190 9.0842 9.0842 10.5816 10.5816 10.8165 10.8165 11.4950 11.4950 13.3842 13.3842 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 ( 5821 PWs) bands (ev): -21.3403 -21.3403 -21.3251 -21.3251 -21.0198 -21.0198 -20.3328 -20.3328 -20.3021 -20.3021 -20.2518 -20.2518 -17.7611 -17.7611 -17.7300 -17.7300 -17.5388 -17.5388 -17.5250 -17.5250 -17.0183 -17.0183 -16.6274 -16.6274 -16.5290 -16.5290 -16.5124 -16.5124 -15.9837 -15.9837 -15.8392 -15.8392 -6.1867 -6.1867 -4.3665 -4.3665 -3.6896 -3.6896 -3.2282 -3.2282 -1.6785 -1.6785 -1.5986 -1.5986 -1.5551 -1.5551 -1.4860 -1.4860 -1.4484 -1.4484 -1.0489 -1.0489 -0.9501 -0.9501 -0.8959 -0.8959 -0.8773 -0.8773 -0.8010 -0.8010 -0.7010 -0.7010 -0.2907 -0.2907 -0.2582 -0.2582 -0.2076 -0.2076 2.2778 2.2778 7.2804 7.2804 8.5658 8.5658 9.2653 9.2653 10.3954 10.3954 10.9866 10.9866 11.4710 11.4710 13.2666 13.2666 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 0.3464-0.7348 ( 5774 PWs) bands (ev): -21.3542 -21.3542 -21.3295 -21.3295 -21.0130 -21.0130 -20.3234 -20.3234 -20.2802 -20.2802 -20.2531 -20.2531 -17.7537 -17.7537 -17.7336 -17.7336 -17.5418 -17.5418 -17.5316 -17.5316 -17.0180 -17.0180 -16.6084 -16.6084 -16.5330 -16.5330 -16.5290 -16.5290 -15.9999 -15.9999 -15.8711 -15.8711 -5.6336 -5.6336 -4.4890 -4.4890 -3.6115 -3.6115 -3.3275 -3.3275 -2.2607 -2.2607 -1.6723 -1.6723 -1.5911 -1.5911 -1.4429 -1.4429 -1.3575 -1.3575 -1.1460 -1.1460 -1.0935 -1.0935 -0.9499 -0.9499 -0.8562 -0.8562 -0.8216 -0.8216 -0.7437 -0.7437 -0.4330 -0.4330 -0.3255 -0.3255 -0.2356 -0.2356 3.1054 3.1054 7.5106 7.5106 8.5271 8.5271 8.8979 8.8979 10.4893 10.4893 11.4896 11.4896 11.6198 11.6199 12.9593 12.9593 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 0.0816 ( 5799 PWs) bands (ev): -21.3401 -21.3401 -21.3245 -21.3245 -21.0031 -21.0031 -20.3366 -20.3366 -20.3042 -20.3042 -20.2748 -20.2748 -17.7368 -17.7368 -17.7292 -17.7292 -17.5338 -17.5338 -17.5260 -17.5260 -17.0180 -17.0180 -16.5467 -16.5467 -16.5291 -16.5291 -16.5119 -16.5119 -15.9836 -15.9836 -15.9690 -15.9690 -5.6994 -5.6994 -4.8409 -4.8409 -3.3941 -3.3941 -3.1510 -3.1510 -1.9331 -1.9331 -1.6513 -1.6513 -1.6181 -1.6181 -1.6009 -1.6009 -1.3807 -1.3807 -1.2263 -1.2263 -1.0198 -1.0198 -0.9753 -0.9753 -0.8839 -0.8839 -0.7882 -0.7882 -0.6859 -0.6859 -0.3669 -0.3669 -0.3005 -0.3005 -0.2585 -0.2585 2.8786 2.8786 7.0094 7.0094 8.7542 8.7542 9.2898 9.2898 10.5970 10.5970 11.0470 11.0470 11.9814 11.9814 13.2196 13.2196 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 0.5715 ( 5774 PWs) bands (ev): -21.3542 -21.3542 -21.3295 -21.3295 -21.0130 -21.0130 -20.3234 -20.3234 -20.2802 -20.2802 -20.2531 -20.2531 -17.7537 -17.7537 -17.7336 -17.7336 -17.5418 -17.5418 -17.5316 -17.5316 -17.0180 -17.0180 -16.6084 -16.6084 -16.5330 -16.5330 -16.5290 -16.5290 -15.9999 -15.9999 -15.8711 -15.8711 -5.6336 -5.6336 -4.4890 -4.4890 -3.6115 -3.6115 -3.3275 -3.3275 -2.2607 -2.2607 -1.6723 -1.6723 -1.5911 -1.5911 -1.4429 -1.4429 -1.3575 -1.3575 -1.1460 -1.1460 -1.0935 -1.0935 -0.9499 -0.9499 -0.8562 -0.8562 -0.8216 -0.8216 -0.7437 -0.7437 -0.4330 -0.4330 -0.3255 -0.3255 -0.2356 -0.2356 3.1054 3.1054 7.5106 7.5106 8.5271 8.5271 8.8979 8.8979 10.4893 10.4893 11.4896 11.4896 11.6199 11.6199 12.9593 12.9593 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 = 0.2000-0.5774-0.4082 ( 5812 PWs) bands (ev): -21.3602 -21.3602 -21.3350 -21.3350 -21.0197 -21.0197 -20.2978 -20.2978 -20.2680 -20.2680 -20.2545 -20.2545 -17.7626 -17.7626 -17.7380 -17.7380 -17.5420 -17.5420 -17.5396 -17.5396 -17.0180 -17.0180 -16.6339 -16.6339 -16.5507 -16.5507 -16.5290 -16.5290 -16.0123 -16.0123 -15.8164 -15.8164 -5.5690 -5.5690 -4.3184 -4.3184 -3.5457 -3.5457 -3.4571 -3.4571 -2.6415 -2.6415 -1.6986 -1.6986 -1.5695 -1.5695 -1.3177 -1.3177 -1.3036 -1.3036 -1.1722 -1.1722 -1.1618 -1.1618 -0.8714 -0.8714 -0.8623 -0.8623 -0.8450 -0.8450 -0.7466 -0.7466 -0.4455 -0.4455 -0.4032 -0.4032 -0.1825 -0.1825 3.2420 3.2420 7.8063 7.8063 8.4064 8.4064 8.9350 8.9350 9.9718 9.9718 11.3888 11.3888 12.0707 12.0707 12.8835 12.8835 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 4.8974 ev ! total energy = -618.41400546 Ry Harris-Foulkes estimate = -618.41400546 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -421.14427764 Ry hartree contribution = 250.62520496 Ry xc contribution = -154.55596596 Ry ewald contribution = -293.33896681 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SnF3.save init_run : 1.66s CPU 1.76s WALL ( 1 calls) electrons : 40.90s CPU 41.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.13s CPU 35.90s WALL ( 8 calls) sum_band : 5.26s CPU 5.35s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.43s CPU 0.47s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 323 calls) cegterg : 34.35s CPU 34.76s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.45s WALL ( 152 calls) addusdens : 0.30s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 23.31s CPU 23.61s WALL ( 690 calls) s_psi : 1.02s CPU 1.07s WALL ( 690 calls) g_psi : 0.05s CPU 0.04s WALL ( 519 calls) cdiaghg : 7.68s CPU 7.74s WALL ( 671 calls) cegterg:over : 1.17s CPU 1.19s WALL ( 519 calls) cegterg:upda : 0.88s CPU 0.96s WALL ( 519 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 152 calls) cdiaghg:chol : 0.41s CPU 0.46s WALL ( 671 calls) cdiaghg:inve : 0.33s CPU 0.31s WALL ( 671 calls) cdiaghg:para : 0.62s CPU 0.57s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 21.01s CPU 21.31s WALL ( 690 calls) h_psi:vnl : 2.17s CPU 2.21s WALL ( 690 calls) add_vuspsi : 1.06s CPU 1.06s WALL ( 690 calls) General routines calbec : 1.51s CPU 1.55s WALL ( 842 calls) fft : 0.08s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 23.52s CPU 23.67s WALL ( 163456 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 7.22s CPU 7.39s WALL ( 163787 calls) PWSCF : 45.45s CPU 48.39s WALL This run was terminated on: 17:49:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=