Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:37 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 5 1950 972 139 Max 33 21 6 1957 991 148 Sum 2321 1465 405 140611 70473 10331 bravais-lattice index = 14 lattice parameter (alat) = 9.5871 a.u. unit-cell volume = 1474.8112 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 9.587147 celldm(2)= 1.000000 celldm(3)= 1.673664 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.673664 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.597491 ) 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) 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8368320 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4184160 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4184160 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8368320 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4184160 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4184160 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1991638), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1991638), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1991638), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1991638), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1991638), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1991638), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 140611 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 70473 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 268, 134) NL pseudopotentials 0.51 Mb ( 134, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1957) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 268, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99563, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -1041.09635685 Ry Harris-Foulkes estimate = -1042.54327757 Ry estimated scf accuracy < 1.87483053 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.9 total cpu time spent up to now is 21.8 secs total energy = -1041.33070012 Ry Harris-Foulkes estimate = -1042.79743961 Ry estimated scf accuracy < 3.30247639 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -1042.01879343 Ry Harris-Foulkes estimate = -1042.02970957 Ry estimated scf accuracy < 0.02852030 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 2.6 total cpu time spent up to now is 39.4 secs total energy = -1042.02468126 Ry Harris-Foulkes estimate = -1042.02474952 Ry estimated scf accuracy < 0.00087112 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-07, avg # of iterations = 4.1 total cpu time spent up to now is 51.3 secs total energy = -1042.02487553 Ry Harris-Foulkes estimate = -1042.02494637 Ry estimated scf accuracy < 0.00012883 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.6 total cpu time spent up to now is 59.6 secs total energy = -1042.02490402 Ry Harris-Foulkes estimate = -1042.02490554 Ry estimated scf accuracy < 0.00001091 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -1042.02490592 Ry Harris-Foulkes estimate = -1042.02490592 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-11, avg # of iterations = 3.2 total cpu time spent up to now is 76.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8817 PWs) bands (ev): -18.1071 -18.1071 -18.0363 -18.0363 -17.9922 -17.9922 -17.9863 -17.9863 -17.8459 -17.8459 -17.8224 -17.8224 -17.8205 -17.8205 -17.7833 -17.7833 -16.1412 -16.1412 -16.1131 -16.1131 -16.0783 -16.0783 -16.0151 -16.0151 -15.9906 -15.9906 -15.9395 -15.9395 -15.9326 -15.9326 -15.8932 -15.8932 -15.1189 -15.1189 -15.0972 -15.0972 -15.0908 -15.0908 -15.0688 -15.0688 -15.0686 -15.0686 -15.0558 -15.0558 -15.0293 -15.0293 -14.9126 -14.9126 -14.8864 -14.8864 -14.8544 -14.8544 -14.8107 -14.8107 -14.8021 -14.8021 -3.0509 -3.0509 -2.0689 -2.0689 -2.0576 -2.0576 -0.9302 -0.9302 -0.3805 -0.3805 0.0409 0.0409 0.0639 0.0639 0.0852 0.0852 0.5142 0.5142 0.5206 0.5206 0.5720 0.5720 0.6327 0.6327 0.6942 0.6942 0.7074 0.7074 0.8729 0.8729 1.0173 1.0173 1.1068 1.1068 1.1276 1.1276 1.1974 1.1974 1.4149 1.4149 1.5887 1.5887 1.6026 1.6026 1.6273 1.6273 1.6279 1.6279 1.8194 1.8194 3.5375 3.5375 3.5495 3.5495 4.2799 4.2799 8.4792 8.4792 8.5365 8.5365 9.3910 9.3910 9.5794 9.5794 9.9264 9.9264 10.0448 10.0448 10.4858 10.4858 10.9836 10.9837 11.0268 11.0268 11.6328 11.6330 11.7668 11.7672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1992 ( 8800 PWs) bands (ev): -18.0988 -18.0919 -18.0580 -18.0495 -18.0025 -17.9980 -17.9255 -17.9197 -17.9184 -17.9123 -17.8611 -17.8506 -17.7956 -17.7849 -17.7655 -17.7567 -16.1378 -16.1327 -16.1224 -16.1175 -16.0954 -16.0610 -16.0245 -15.9968 -15.9847 -15.9745 -15.9634 -15.9422 -15.9374 -15.9143 -15.9085 -15.8915 -15.1195 -15.1134 -15.1081 -15.0956 -15.0841 -15.0748 -15.0730 -15.0721 -15.0666 -15.0629 -15.0626 -15.0584 -15.0389 -14.9855 -14.9766 -14.9413 -14.8741 -14.8690 -14.8395 -14.8374 -14.8232 -14.8062 -14.8057 -14.8032 -2.9424 -2.9364 -2.6091 -2.5993 -1.3942 -1.3818 -0.7923 -0.7885 -0.7403 -0.7261 -0.4228 -0.4153 0.2429 0.2606 0.4211 0.4212 0.4660 0.4883 0.5664 0.5679 0.6027 0.6128 0.6212 0.6312 0.6416 0.6577 0.7231 0.7435 0.8156 0.8436 0.8889 0.8889 1.0721 1.0943 1.1492 1.1784 1.2376 1.2427 1.2566 1.2596 1.5159 1.5318 1.5437 1.5477 1.5779 1.5920 1.6011 1.6055 2.4005 2.4008 3.0600 3.0663 3.8759 3.8872 4.1546 4.1603 8.6498 8.6612 8.7565 8.9589 9.1374 9.2101 9.3519 9.5685 9.9473 10.0332 10.1063 10.2799 10.3016 10.5424 10.5541 10.5830 10.7510 10.7956 10.9825 11.1467 11.7042 11.7855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 8797 PWs) bands (ev): -18.0948 -18.0936 -18.0423 -18.0416 -17.9811 -17.9797 -17.9775 -17.9709 -17.8700 -17.8641 -17.8469 -17.8464 -17.8120 -17.8118 -17.7788 -17.7769 -16.1395 -16.1297 -16.1191 -16.1001 -16.0808 -16.0654 -16.0281 -16.0129 -15.9954 -15.9687 -15.9581 -15.9473 -15.9318 -15.9243 -15.8999 -15.8939 -15.1159 -15.1118 -15.0969 -15.0932 -15.0857 -15.0854 -15.0725 -15.0715 -15.0671 -15.0636 -15.0573 -15.0525 -15.0349 -15.0085 -14.9284 -14.9253 -14.8869 -14.8839 -14.8621 -14.8516 -14.8373 -14.8098 -14.8086 -14.7845 -2.9921 -2.9921 -2.2313 -2.2263 -1.9953 -1.9914 -0.8237 -0.8097 -0.8080 -0.7967 -0.1929 -0.1521 0.1351 0.1611 0.2134 0.2333 0.2672 0.2793 0.3944 0.4061 0.5444 0.5671 0.5937 0.5938 0.7736 0.7820 0.8486 0.8594 0.9507 0.9598 1.0121 1.0159 1.0424 1.0539 1.0918 1.0972 1.3155 1.3262 1.4707 1.4745 1.5401 1.5429 1.5878 1.5914 1.6770 1.6779 1.6839 1.6868 2.2089 2.2138 3.6531 3.6552 3.6711 3.6715 4.2669 4.2672 8.2162 8.3070 8.4818 8.4931 9.1905 9.3951 9.6144 9.6440 9.9468 10.1300 10.1487 10.2239 10.6145 10.6270 10.7117 10.8364 10.9892 10.9938 11.1532 11.2755 11.4859 11.6215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1992 ( 8813 PWs) bands (ev): -18.0861 -18.0798 -18.0461 -18.0379 -18.0106 -18.0066 -17.9404 -17.9306 -17.9077 -17.9061 -17.8490 -17.8422 -17.8076 -17.7983 -17.7744 -17.7658 -16.1354 -16.1286 -16.1197 -16.1127 -16.0838 -16.0576 -16.0213 -16.0025 -15.9885 -15.9799 -15.9632 -15.9453 -15.9368 -15.9198 -15.9044 -15.8944 -15.1153 -15.1085 -15.1037 -15.0954 -15.0835 -15.0771 -15.0750 -15.0705 -15.0678 -15.0626 -15.0590 -15.0537 -15.0270 -14.9811 -14.9770 -14.9350 -14.8840 -14.8794 -14.8535 -14.8486 -14.8292 -14.8139 -14.8008 -14.7941 -2.8938 -2.8882 -2.5988 -2.5900 -1.5560 -1.5438 -1.0638 -1.0521 -0.6631 -0.6408 -0.2817 -0.2672 -0.0144 -0.0004 0.1868 0.1976 0.4045 0.4077 0.4925 0.4957 0.5832 0.5915 0.6631 0.6831 0.7058 0.7270 0.7611 0.7707 0.9429 0.9472 0.9755 0.9797 1.0714 1.0885 1.1630 1.1757 1.3380 1.3445 1.3908 1.4026 1.4781 1.4866 1.5499 1.5547 1.5989 1.6051 1.6405 1.6468 2.6483 2.6512 3.2362 3.2444 3.9392 3.9520 4.1669 4.1736 8.4298 8.5012 8.6552 8.7692 9.0462 9.2040 9.5040 9.7033 9.7676 9.8923 9.9552 10.1714 10.3740 10.4972 10.5922 10.7512 10.8188 11.0216 11.0644 11.4220 11.4634 11.5978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 8782 PWs) bands (ev): -18.0696 -18.0681 -18.0520 -18.0513 -17.9538 -17.9519 -17.9464 -17.9381 -17.9120 -17.9072 -17.8916 -17.8856 -17.7978 -17.7977 -17.7833 -17.7821 -16.1302 -16.1230 -16.1135 -16.0998 -16.0617 -16.0455 -16.0424 -16.0229 -15.9923 -15.9782 -15.9514 -15.9498 -15.9307 -15.9181 -15.9126 -15.9045 -15.1107 -15.1039 -15.0984 -15.0904 -15.0807 -15.0763 -15.0724 -15.0688 -15.0682 -15.0611 -15.0542 -15.0492 -15.0131 -14.9685 -14.9648 -14.9371 -14.9136 -14.8906 -14.8817 -14.8733 -14.8233 -14.8095 -14.8055 -14.7864 -2.8190 -2.8174 -2.5451 -2.5409 -1.7719 -1.7651 -1.3684 -1.3618 -0.6284 -0.5857 -0.4392 -0.3898 0.1137 0.1246 0.1267 0.1400 0.2735 0.2759 0.2777 0.2871 0.4541 0.4730 0.4765 0.5054 0.8359 0.8421 0.8509 0.8526 0.9858 0.9890 1.0203 1.0255 1.1684 1.1730 1.2891 1.2958 1.3959 1.4022 1.4042 1.4060 1.5265 1.5409 1.5435 1.5572 1.7036 1.7055 1.7118 1.7152 3.0936 3.0985 3.7428 3.7524 3.8935 3.8976 4.0684 4.0684 7.9908 8.0737 8.1820 8.2123 9.3014 9.4868 9.6249 9.7721 10.0415 10.2417 10.3786 10.4024 10.4643 10.6393 10.7027 10.7672 10.8301 10.8897 11.0532 11.1998 11.2751 11.3797 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1992 ( 8818 PWs) bands (ev): -18.0574 -18.0530 -18.0298 -18.0266 -18.0141 -18.0070 -17.9744 -17.9674 -17.8811 -17.8755 -17.8488 -17.8396 -17.8157 -17.8142 -17.7955 -17.7888 -16.1277 -16.1222 -16.1160 -16.1117 -16.0522 -16.0496 -16.0249 -16.0110 -15.9975 -15.9875 -15.9682 -15.9554 -15.9253 -15.9151 -15.9102 -15.9028 -15.1077 -15.1004 -15.0980 -15.0952 -15.0807 -15.0801 -15.0761 -15.0716 -15.0656 -15.0604 -15.0575 -15.0535 -14.9897 -14.9795 -14.9694 -14.9366 -14.9042 -14.8972 -14.8691 -14.8638 -14.8228 -14.8208 -14.8044 -14.7973 -2.7633 -2.7600 -2.6289 -2.6252 -1.6744 -1.6687 -1.4773 -1.4721 -0.4946 -0.4591 -0.3414 -0.3080 -0.1474 -0.1215 -0.0564 -0.0366 0.3553 0.3599 0.3727 0.3791 0.5804 0.6006 0.6406 0.6641 0.7584 0.7672 0.7974 0.8038 0.9465 0.9560 0.9670 0.9724 1.1966 1.2062 1.2633 1.2710 1.3741 1.3808 1.4285 1.4301 1.5323 1.5414 1.5822 1.5896 1.6355 1.6419 1.6612 1.6657 3.2998 3.3035 3.6296 3.6389 3.9144 3.9295 4.0247 4.0341 8.1905 8.2423 8.3431 8.3619 9.0420 9.1478 9.2876 9.4286 9.9890 10.2449 10.2960 10.4459 10.5849 10.6645 10.7285 10.8584 10.8836 10.9899 11.0028 11.0558 11.2425 11.2911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 8781 PWs) bands (ev): -18.0850 -18.0831 -18.0448 -18.0441 -17.9780 -17.9748 -17.9627 -17.9593 -17.8837 -17.8773 -17.8670 -17.8665 -17.8065 -17.8060 -17.7748 -17.7726 -16.1339 -16.1221 -16.1176 -16.0893 -16.0771 -16.0683 -16.0359 -16.0169 -15.9815 -15.9729 -15.9550 -15.9514 -15.9330 -15.9283 -15.9079 -15.8937 -15.1109 -15.1073 -15.0958 -15.0884 -15.0841 -15.0831 -15.0721 -15.0681 -15.0660 -15.0641 -15.0522 -15.0513 -15.0345 -15.0017 -14.9408 -14.9272 -14.8945 -14.8786 -14.8781 -14.8474 -14.8414 -14.8220 -14.8001 -14.7902 -2.9417 -2.9414 -2.2680 -2.2573 -2.0689 -2.0685 -1.1185 -1.1177 -0.7066 -0.6814 -0.2508 -0.2201 0.0867 0.0948 0.1498 0.1786 0.1808 0.1845 0.4016 0.4105 0.5388 0.5546 0.7169 0.7331 0.7580 0.7714 0.7911 0.8055 1.0137 1.0137 1.0486 1.0502 1.0918 1.0952 1.1657 1.1678 1.3934 1.4032 1.4637 1.4657 1.4812 1.4851 1.5900 1.5962 1.6643 1.6706 1.7079 1.7160 2.5220 2.5276 3.7501 3.7644 3.7788 3.7821 4.2784 4.2805 8.2178 8.3180 8.4649 8.4749 8.8459 9.0133 9.7146 9.8389 9.9043 9.9213 10.0704 10.2174 10.3522 10.3926 10.7265 10.8014 10.9331 11.0627 11.1224 11.1695 11.4946 11.6071 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1992 ( 8806 PWs) bands (ev): -18.0760 -18.0703 -18.0370 -18.0290 -18.0164 -18.0128 -17.9520 -17.9449 -17.8976 -17.8957 -17.8446 -17.8369 -17.8138 -17.8081 -17.7797 -17.7723 -16.1311 -16.1245 -16.1139 -16.1052 -16.0783 -16.0563 -16.0278 -16.0064 -15.9899 -15.9728 -15.9694 -15.9430 -15.9386 -15.9226 -15.9069 -15.8974 -15.1104 -15.1029 -15.0996 -15.0933 -15.0830 -15.0784 -15.0763 -15.0717 -15.0651 -15.0630 -15.0545 -15.0488 -15.0205 -14.9826 -14.9759 -14.9329 -14.8923 -14.8794 -14.8639 -14.8613 -14.8258 -14.8210 -14.8035 -14.7942 -2.8497 -2.8445 -2.5825 -2.5739 -1.7180 -1.7073 -1.3217 -1.3123 -0.5393 -0.5142 -0.2088 -0.1966 -0.1197 -0.1098 0.0695 0.0818 0.2610 0.2653 0.4325 0.4361 0.6281 0.6423 0.7288 0.7523 0.7607 0.7691 0.8286 0.8388 0.9283 0.9413 1.0718 1.0854 1.0889 1.1070 1.1922 1.1965 1.3588 1.3743 1.4222 1.4331 1.4984 1.5022 1.5164 1.5299 1.6249 1.6270 1.6436 1.6496 2.8766 2.8809 3.3968 3.4070 3.9972 4.0114 4.1914 4.1985 8.4698 8.5659 8.6098 8.7322 8.9228 9.2305 9.2890 9.3573 9.4432 9.6462 9.8512 9.9434 10.5350 10.6341 10.7749 10.8052 10.9075 11.0773 11.1358 11.1655 11.4055 11.6628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 8804 PWs) bands (ev): -18.0652 -18.0634 -18.0512 -18.0505 -17.9559 -17.9539 -17.9393 -17.9354 -17.9167 -17.9147 -17.8998 -17.8977 -17.7924 -17.7918 -17.7783 -17.7769 -16.1239 -16.1173 -16.1061 -16.0883 -16.0707 -16.0536 -16.0445 -16.0153 -15.9866 -15.9800 -15.9530 -15.9502 -15.9337 -15.9228 -15.9190 -15.9041 -15.1054 -15.1000 -15.0956 -15.0894 -15.0797 -15.0742 -15.0720 -15.0696 -15.0650 -15.0595 -15.0467 -15.0388 -15.0212 -14.9776 -14.9688 -14.9388 -14.9101 -14.8918 -14.8786 -14.8712 -14.8284 -14.8202 -14.8091 -14.7960 -2.7864 -2.7845 -2.5310 -2.5252 -1.9296 -1.9260 -1.5911 -1.5877 -0.5323 -0.4979 -0.4033 -0.3651 0.0208 0.0425 0.0781 0.0975 0.1458 0.1538 0.2339 0.2450 0.5539 0.5763 0.6095 0.6275 0.8282 0.8450 0.9041 0.9123 1.0355 1.0389 1.0925 1.0952 1.2255 1.2303 1.2941 1.3094 1.3838 1.3877 1.4495 1.4513 1.4890 1.4968 1.5396 1.5454 1.6861 1.6884 1.7039 1.7106 3.2691 3.2743 3.8299 3.8412 3.9812 3.9865 4.1363 4.1385 8.1524 8.2330 8.3076 8.3622 8.7669 8.8305 9.1616 9.1978 10.0873 10.2209 10.2719 10.3487 10.4519 10.4726 10.6072 10.7359 10.9068 10.9672 11.0722 11.1129 11.2424 11.3440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1992 ( 8804 PWs) bands (ev): -18.0534 -18.0493 -18.0313 -18.0283 -18.0120 -18.0053 -17.9799 -17.9741 -17.8759 -17.8719 -17.8519 -17.8434 -17.8122 -17.8102 -17.7950 -17.7896 -16.1214 -16.1160 -16.1068 -16.1023 -16.0592 -16.0535 -16.0333 -16.0103 -15.9973 -15.9867 -15.9603 -15.9507 -15.9301 -15.9201 -15.9147 -15.9065 -15.1022 -15.0955 -15.0924 -15.0914 -15.0824 -15.0793 -15.0749 -15.0724 -15.0635 -15.0618 -15.0497 -15.0459 -14.9951 -14.9853 -14.9726 -14.9430 -14.9021 -14.8944 -14.8695 -14.8636 -14.8328 -14.8288 -14.8073 -14.8017 -2.7252 -2.7218 -2.5953 -2.5906 -1.8731 -1.8684 -1.7039 -1.6993 -0.4065 -0.3776 -0.3186 -0.2903 -0.1317 -0.1127 -0.0729 -0.0620 0.2371 0.2422 0.3319 0.3365 0.6259 0.6432 0.6685 0.6853 0.8203 0.8256 0.9061 0.9145 0.9564 0.9658 1.0532 1.0595 1.2485 1.2518 1.2952 1.2986 1.3737 1.3826 1.4303 1.4351 1.5106 1.5220 1.5624 1.5711 1.6156 1.6222 1.6428 1.6497 3.4527 3.4578 3.7423 3.7533 3.9873 4.0031 4.0883 4.0979 8.3520 8.4123 8.4505 8.4975 8.8779 8.9588 9.0532 9.1228 9.6717 9.7644 9.9008 9.9464 10.2842 10.3761 10.4105 10.5072 11.2071 11.2394 11.2944 11.3400 11.3975 11.4236 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 8828 PWs) bands (ev): -18.0562 -18.0549 -18.0509 -18.0506 -17.9530 -17.9512 -17.9412 -17.9382 -17.9234 -17.9207 -17.9126 -17.9117 -17.7810 -17.7804 -17.7745 -17.7737 -16.1118 -16.1063 -16.0960 -16.0887 -16.0611 -16.0520 -16.0513 -16.0194 -15.9839 -15.9717 -15.9667 -15.9559 -15.9300 -15.9255 -15.9240 -15.9126 -15.0976 -15.0944 -15.0932 -15.0911 -15.0755 -15.0719 -15.0718 -15.0712 -15.0568 -15.0418 -15.0402 -15.0343 -15.0095 -14.9928 -14.9807 -14.9589 -14.8980 -14.8844 -14.8747 -14.8721 -14.8356 -14.8335 -14.8214 -14.8160 -2.6770 -2.6770 -2.5406 -2.5355 -2.1076 -2.1069 -1.9465 -1.9459 -0.4126 -0.3968 -0.3831 -0.3607 -0.0357 -0.0121 0.0087 0.0281 0.0427 0.0574 0.0976 0.1069 0.6472 0.6533 0.6792 0.6846 0.8812 0.8921 0.9777 0.9792 1.2076 1.2080 1.2339 1.2378 1.2812 1.2818 1.3212 1.3214 1.3834 1.3848 1.4357 1.4362 1.4573 1.4581 1.4899 1.4921 1.6748 1.6792 1.6827 1.6891 3.7160 3.7208 3.9720 3.9797 4.1101 4.1166 4.1738 4.1771 8.0370 8.0608 8.2263 8.2570 8.7282 8.7437 8.8586 8.8865 9.9084 9.9687 10.1383 10.1479 10.3317 10.3873 10.4480 10.4669 10.5866 10.5895 10.6942 10.8354 11.8183 11.8202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1992 ( 8808 PWs) bands (ev): -18.0443 -18.0410 -18.0360 -18.0332 -18.0052 -17.9997 -17.9929 -17.9882 -17.8657 -17.8624 -17.8572 -17.8515 -17.8043 -17.8021 -17.7972 -17.7939 -16.1088 -16.1044 -16.0891 -16.0872 -16.0693 -16.0644 -16.0378 -16.0232 -15.9903 -15.9853 -15.9488 -15.9434 -15.9370 -15.9306 -15.9209 -15.9159 -15.0932 -15.0894 -15.0874 -15.0868 -15.0818 -15.0787 -15.0717 -15.0707 -15.0612 -15.0596 -15.0328 -15.0294 -15.0025 -14.9976 -14.9780 -14.9612 -14.8965 -14.8913 -14.8666 -14.8612 -14.8482 -14.8445 -14.8148 -14.8117 -2.6040 -2.6016 -2.5150 -2.5105 -2.1629 -2.1603 -2.0621 -2.0598 -0.3544 -0.3466 -0.3306 -0.3183 -0.1487 -0.1412 -0.1237 -0.1115 0.2371 0.2459 0.3015 0.3063 0.5892 0.6113 0.6201 0.6393 0.9525 0.9646 1.0135 1.0243 1.1382 1.1442 1.1978 1.2042 1.2931 1.2973 1.3119 1.3215 1.3767 1.3855 1.4049 1.4151 1.4907 1.4954 1.5218 1.5287 1.5895 1.5935 1.5964 1.6063 3.8149 3.8227 3.9645 3.9722 4.0751 4.0869 4.1309 4.1404 8.3250 8.3673 8.4402 8.4802 8.7544 8.8174 8.9294 9.0887 9.1962 9.3454 9.7410 9.7705 9.9394 9.9884 10.1672 10.2605 11.0801 11.1409 11.2031 11.2337 11.7237 11.7474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2259 ev ! total energy = -1042.02490595 Ry Harris-Foulkes estimate = -1042.02490595 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.33878107 Ry hartree contribution = 313.14715667 Ry xc contribution = -269.01549505 Ry ewald contribution = -600.81778651 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SnF2.save init_run : 6.52s CPU 3.45s WALL ( 1 calls) electrons : 109.66s CPU 71.93s WALL ( 1 calls) Called by init_run: wfcinit : 5.58s CPU 2.89s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 88.61s CPU 60.79s WALL ( 8 calls) sum_band : 18.48s CPU 9.73s WALL ( 8 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.19s CPU 0.10s WALL ( 9 calls) newd : 2.21s CPU 1.23s WALL ( 9 calls) mix_rho : 0.16s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.08s WALL ( 204 calls) cegterg : 87.14s CPU 60.01s WALL ( 96 calls) Called by sum_band: sum_band:bec : 1.84s CPU 0.94s WALL ( 96 calls) addusdens : 0.56s CPU 0.37s WALL ( 8 calls) Called by *egterg: h_psi : 65.30s CPU 40.45s WALL ( 365 calls) s_psi : 3.34s CPU 2.23s WALL ( 365 calls) g_psi : 0.04s CPU 0.03s WALL ( 257 calls) cdiaghg : 16.43s CPU 14.49s WALL ( 353 calls) cegterg:over : 2.19s CPU 2.17s WALL ( 257 calls) cegterg:upda : 1.82s CPU 1.28s WALL ( 257 calls) cegterg:last : 0.54s CPU 0.53s WALL ( 96 calls) cdiaghg:chol : 0.71s CPU 0.60s WALL ( 353 calls) cdiaghg:inve : 0.51s CPU 0.44s WALL ( 353 calls) cdiaghg:para : 1.14s CPU 0.97s WALL ( 706 calls) Called by h_psi: h_psi:vloc : 58.50s CPU 35.96s WALL ( 365 calls) h_psi:vnl : 6.71s CPU 4.44s WALL ( 365 calls) add_vuspsi : 3.59s CPU 2.33s WALL ( 365 calls) General routines calbec : 4.85s CPU 2.98s WALL ( 461 calls) fft : 0.65s CPU 0.34s WALL ( 263 calls) ffts : 0.10s CPU 0.05s WALL ( 68 calls) fftw : 69.82s CPU 41.68s WALL ( 165316 calls) interpolate : 0.22s CPU 0.11s WALL ( 68 calls) Parallel routines fft_scatter : 49.22s CPU 30.56s WALL ( 165647 calls) PWSCF : 2m 2.07s CPU 1m22.11s WALL This run was terminated on: 4:49:59 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=