Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:38 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 72 processors 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 k-point group (pool) 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 26 7 2380 1780 263 Max 33 27 8 2395 1809 274 Sum 2361 1941 553 171877 129151 19253 bravais-lattice index = 14 lattice parameter (alat) = 9.5492 a.u. unit-cell volume = 1744.1981 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 9.549163 celldm(2)= 1.000000 celldm(3)= 2.003087 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 2.003087 ) 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 0.499229 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) 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 ) ( 1.0015436 ) 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 ) ( 0.5000000 ) 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 ) ( 1.0015436 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -1.0015436 ) 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 ) ( -0.5000000 ) 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 ) ( -1.0015436 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0015436 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0015436 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0015436 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0015436 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 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] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1664098), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1664098), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1664098), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1664098), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1664098), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1664098), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 171877 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 129151 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 478, 178) NL pseudopotentials 1.06 Mb ( 239, 292) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.01 Mb ( 1168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.19 Mb ( 478, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.59 Mb ( 292, 2, 178) 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 147.97265, renormalised to 148.00000 Starting wfc are 172 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 17.8 secs total energy = -1300.27176317 Ry Harris-Foulkes estimate = -1301.98259184 Ry estimated scf accuracy < 2.31639564 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.8 secs total energy = -1300.81638623 Ry Harris-Foulkes estimate = -1301.92615673 Ry estimated scf accuracy < 2.23839220 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -1301.29138652 Ry Harris-Foulkes estimate = -1301.29394049 Ry estimated scf accuracy < 0.01419977 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-06, avg # of iterations = 7.0 total cpu time spent up to now is 58.0 secs total energy = -1301.29485057 Ry Harris-Foulkes estimate = -1301.29501179 Ry estimated scf accuracy < 0.00035036 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 2.2 total cpu time spent up to now is 68.8 secs total energy = -1301.29492799 Ry Harris-Foulkes estimate = -1301.29499345 Ry estimated scf accuracy < 0.00014980 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 78.8 secs total energy = -1301.29496477 Ry Harris-Foulkes estimate = -1301.29496333 Ry estimated scf accuracy < 0.00001032 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.8 secs total energy = -1301.29496663 Ry Harris-Foulkes estimate = -1301.29496669 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.2 total cpu time spent up to now is 100.7 secs total energy = -1301.29496676 Ry Harris-Foulkes estimate = -1301.29496676 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 111.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16161 PWs) bands (ev): -46.2800 -46.2800 -46.2793 -46.2793 -46.2782 -46.2782 -46.2773 -46.2773 -20.5056 -20.5056 -20.5029 -20.5029 -20.4850 -20.4850 -20.4502 -20.4502 -20.1937 -20.1937 -20.1724 -20.1724 -19.6779 -19.6779 -19.6353 -19.6353 -19.6057 -19.6057 -19.5863 -19.5863 -19.5253 -19.5253 -19.5110 -19.5110 -18.3640 -18.3640 -18.3169 -18.3169 -18.2734 -18.2734 -18.2463 -18.2463 -18.1936 -18.1936 -18.1926 -18.1926 -18.1575 -18.1575 -18.1220 -18.1220 -18.1026 -18.1026 -18.0991 -18.0991 -18.0790 -18.0790 -18.0295 -18.0295 -17.9839 -17.9839 -17.9654 -17.9654 -17.9261 -17.9261 -17.9188 -17.9188 -17.2676 -17.2676 -17.2669 -17.2669 -16.3765 -16.3765 -16.3649 -16.3649 -16.3478 -16.3478 -16.3387 -16.3387 -4.8496 -4.8496 -4.7945 -4.7945 -2.5715 -2.5715 -2.4866 -2.4866 -2.3779 -2.3779 -2.3380 -2.3380 -2.2169 -2.2169 -2.1770 -2.1770 -1.2878 -1.2878 -1.2722 -1.2722 -1.2194 -1.2194 -1.1134 -1.1134 -0.9284 -0.9284 -0.8474 -0.8474 -0.8403 -0.8403 -0.8399 -0.8399 -0.6759 -0.6759 -0.6094 -0.6094 -0.6059 -0.6059 -0.5752 -0.5752 -0.5496 -0.5496 -0.5376 -0.5376 -0.4190 -0.4190 -0.4175 -0.4175 -0.3500 -0.3500 -0.2599 -0.2599 -0.2146 -0.2146 -0.2026 -0.2026 -0.0973 -0.0973 -0.0750 -0.0750 0.0007 0.0007 0.0149 0.0149 0.0198 0.0198 0.0454 0.0454 0.2297 0.2297 0.3634 0.3634 5.8908 5.8908 7.0532 7.0532 9.3176 9.3176 10.7534 10.7534 11.2701 11.2701 11.4524 11.4524 11.9492 11.9492 12.2244 12.2244 12.5991 12.5991 12.6100 12.6100 13.5466 13.5466 13.7896 13.7896 13.8024 13.8024 14.0989 14.0989 14.1084 14.1084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1664 ( 16186 PWs) bands (ev): -46.2799 -46.2799 -46.2795 -46.2795 -46.2779 -46.2779 -46.2775 -46.2775 -20.5048 -20.5048 -20.5036 -20.5036 -20.4767 -20.4767 -20.4593 -20.4593 -20.1888 -20.1888 -20.1781 -20.1781 -19.6668 -19.6668 -19.6455 -19.6455 -19.5899 -19.5899 -19.5757 -19.5757 -19.5381 -19.5381 -19.5263 -19.5263 -18.3454 -18.3454 -18.3195 -18.3195 -18.2797 -18.2797 -18.2696 -18.2696 -18.1783 -18.1783 -18.1762 -18.1762 -18.1543 -18.1543 -18.1292 -18.1292 -18.1014 -18.1014 -18.1007 -18.1007 -18.0791 -18.0791 -18.0500 -18.0500 -17.9756 -17.9756 -17.9659 -17.9659 -17.9240 -17.9240 -17.9202 -17.9202 -17.2675 -17.2675 -17.2671 -17.2671 -16.3725 -16.3725 -16.3665 -16.3665 -16.3466 -16.3466 -16.3421 -16.3421 -4.8362 -4.8362 -4.8087 -4.8087 -2.5513 -2.5513 -2.5090 -2.5090 -2.3619 -2.3619 -2.3394 -2.3394 -2.2207 -2.2207 -2.1981 -2.1981 -1.2768 -1.2768 -1.2633 -1.2633 -1.2418 -1.2418 -1.1678 -1.1678 -0.8611 -0.8611 -0.8010 -0.8010 -0.8010 -0.8010 -0.7888 -0.7888 -0.6729 -0.6729 -0.6071 -0.6071 -0.6059 -0.6059 -0.5615 -0.5615 -0.5316 -0.5316 -0.4936 -0.4936 -0.4776 -0.4776 -0.4758 -0.4758 -0.4392 -0.4392 -0.3401 -0.3401 -0.1931 -0.1931 -0.1880 -0.1880 -0.0696 -0.0696 -0.0533 -0.0533 -0.0152 -0.0152 -0.0123 -0.0123 0.0293 0.0293 0.0376 0.0376 0.2727 0.2727 0.3373 0.3373 6.1287 6.1287 6.6868 6.6868 9.7464 9.7464 10.4439 10.4439 11.4124 11.4124 11.5466 11.5466 12.0394 12.0394 12.0848 12.0848 12.3025 12.3025 12.3315 12.3315 13.5895 13.5895 13.7077 13.7077 14.0555 14.0555 14.3586 14.3586 14.3843 14.3843 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 16163 PWs) bands (ev): -46.2799 -46.2799 -46.2794 -46.2794 -46.2780 -46.2780 -46.2775 -46.2775 -20.5024 -20.5024 -20.4938 -20.4938 -20.4886 -20.4886 -20.4686 -20.4686 -20.1777 -20.1777 -20.1579 -20.1579 -19.7012 -19.7012 -19.6708 -19.6708 -19.6056 -19.6056 -19.5615 -19.5615 -19.5373 -19.5373 -19.4864 -19.4864 -18.3354 -18.3354 -18.3197 -18.3197 -18.2822 -18.2822 -18.2647 -18.2647 -18.1744 -18.1744 -18.1681 -18.1681 -18.1505 -18.1505 -18.1223 -18.1223 -18.1034 -18.1034 -18.0939 -18.0939 -18.0826 -18.0826 -18.0610 -18.0610 -17.9751 -17.9751 -17.9722 -17.9722 -17.9242 -17.9242 -17.9213 -17.9213 -17.2669 -17.2669 -17.2664 -17.2664 -16.3832 -16.3832 -16.3803 -16.3803 -16.3538 -16.3538 -16.3420 -16.3420 -4.7905 -4.7905 -4.7453 -4.7453 -2.5724 -2.5724 -2.5224 -2.5224 -2.4515 -2.4515 -2.4270 -2.4270 -2.2727 -2.2727 -2.2512 -2.2512 -1.2843 -1.2843 -1.2294 -1.2294 -1.1687 -1.1687 -1.1198 -1.1198 -1.0128 -1.0128 -0.9583 -0.9583 -0.8364 -0.8364 -0.7441 -0.7441 -0.6599 -0.6599 -0.6080 -0.6080 -0.5912 -0.5912 -0.5255 -0.5255 -0.4040 -0.4040 -0.3975 -0.3975 -0.3871 -0.3871 -0.3757 -0.3757 -0.3689 -0.3689 -0.3480 -0.3480 -0.2401 -0.2401 -0.2340 -0.2340 -0.1136 -0.1136 -0.0882 -0.0882 -0.0604 -0.0604 -0.0436 -0.0436 0.0426 0.0426 0.0971 0.0971 0.2243 0.2243 0.2988 0.2988 6.3765 6.3765 7.2466 7.2466 9.6867 9.6867 10.4002 10.4002 10.4759 10.4759 11.7754 11.7754 11.9665 11.9665 12.2069 12.2069 12.2180 12.2180 12.7442 12.7442 13.0814 13.0814 14.0092 14.0092 14.1049 14.1049 14.3177 14.3177 14.4852 14.4852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1664 ( 16189 PWs) bands (ev): -46.2798 -46.2798 -46.2796 -46.2796 -46.2779 -46.2779 -46.2776 -46.2776 -20.4998 -20.4998 -20.4949 -20.4949 -20.4855 -20.4855 -20.4740 -20.4740 -20.1720 -20.1720 -20.1621 -20.1621 -19.6980 -19.6980 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0.0532 0.0532 0.0812 0.0812 0.2506 0.2506 0.2863 0.2863 6.5640 6.5640 6.9899 6.9899 9.8736 9.8736 10.2180 10.2180 10.8019 10.8019 11.5381 11.5381 11.9209 11.9209 12.1135 12.1135 12.2768 12.2768 12.4875 12.4875 13.4012 13.4012 13.8301 13.8301 14.0913 14.0913 14.1939 14.1939 14.6519 14.6519 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 16076 PWs) bands (ev): -46.2796 -46.2796 -46.2796 -46.2796 -46.2777 -46.2777 -46.2777 -46.2777 -20.5020 -20.5020 -20.5020 -20.5020 -20.4794 -20.4794 -20.4794 -20.4794 -20.1478 -20.1478 -20.1478 -20.1478 -19.7153 -19.7153 -19.7153 -19.7153 -19.6125 -19.6125 -19.6125 -19.6125 -19.4666 -19.4666 -19.4666 -19.4666 -18.3153 -18.3153 -18.3153 -18.3153 -18.2868 -18.2868 -18.2868 -18.2868 -18.1653 -18.1653 -18.1653 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12.5763 12.5763 13.6868 13.6868 13.6868 13.6868 14.2273 14.2273 14.2273 14.2273 14.7958 14.7958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1664 ( 16152 PWs) bands (ev): -46.2796 -46.2796 -46.2796 -46.2796 -46.2778 -46.2778 -46.2778 -46.2778 -20.5036 -20.5036 -20.5011 -20.5011 -20.4819 -20.4819 -20.4771 -20.4771 -20.1465 -20.1465 -20.1451 -20.1451 -19.7267 -19.7267 -19.7179 -19.7179 -19.6088 -19.6088 -19.6070 -19.6070 -19.4678 -19.4678 -19.4639 -19.4639 -18.3228 -18.3228 -18.3123 -18.3123 -18.3019 -18.3019 -18.2621 -18.2621 -18.1732 -18.1732 -18.1687 -18.1687 -18.1360 -18.1360 -18.1348 -18.1348 -18.1115 -18.1115 -18.0951 -18.0951 -18.0662 -18.0662 -18.0300 -18.0300 -17.9917 -17.9917 -17.9779 -17.9779 -17.9303 -17.9303 -17.9202 -17.9202 -17.2662 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 16174 PWs) bands (ev): -46.2799 -46.2799 -46.2795 -46.2795 -46.2779 -46.2779 -46.2776 -46.2776 -20.5143 -20.5143 -20.5082 -20.5082 -20.4844 -20.4844 -20.4792 -20.4792 -20.1584 -20.1584 -20.1218 -20.1218 -19.7169 -19.7169 -19.6474 -19.6474 -19.6077 -19.6077 -19.5714 -19.5714 -19.5306 -19.5306 -19.4981 -19.4981 -18.3324 -18.3324 -18.3177 -18.3177 -18.2857 -18.2857 -18.2757 -18.2757 -18.1814 -18.1814 -18.1661 -18.1661 -18.1498 -18.1498 -18.1333 -18.1333 -18.1113 -18.1113 -18.0923 -18.0923 -18.0703 -18.0703 -18.0422 -18.0422 -17.9838 -17.9838 -17.9622 -17.9622 -17.9270 -17.9270 -17.9254 -17.9254 -17.2665 -17.2665 -17.2660 -17.2660 -16.3983 -16.3983 -16.3745 -16.3745 -16.3554 -16.3554 -16.3489 -16.3489 -4.7781 -4.7781 -4.7275 -4.7275 -2.6331 -2.6331 -2.5527 -2.5527 -2.5207 -2.5207 -2.3709 -2.3709 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16156 PWs) bands (ev): -46.2798 -46.2798 -46.2796 -46.2796 -46.2778 -46.2778 -46.2776 -46.2776 -20.5117 -20.5117 -20.5088 -20.5088 -20.4881 -20.4881 -20.4779 -20.4779 -20.1570 -20.1570 -20.1217 -20.1217 -19.7226 -19.7226 -19.6488 -19.6488 -19.5937 -19.5937 -19.5647 -19.5647 -19.5454 -19.5454 -19.4986 -19.4986 -18.3244 -18.3244 -18.3119 -18.3119 -18.2966 -18.2966 -18.2808 -18.2808 -18.1717 -18.1717 -18.1675 -18.1675 -18.1455 -18.1455 -18.1358 -18.1358 -18.1153 -18.1153 -18.0939 -18.0939 -18.0698 -18.0698 -18.0433 -18.0433 -17.9856 -17.9856 -17.9621 -17.9621 -17.9271 -17.9271 -17.9241 -17.9241 -17.2664 -17.2664 -17.2659 -17.2659 -16.4016 -16.4016 -16.3717 -16.3717 -16.3558 -16.3558 -16.3481 -16.3481 -4.7731 -4.7731 -4.7335 -4.7335 -2.6356 -2.6356 -2.5644 -2.5644 -2.5034 -2.5034 -2.3523 -2.3523 -2.3117 -2.3117 -2.2630 -2.2630 -1.2752 -1.2752 -1.2141 -1.2141 -1.1353 -1.1353 -1.1187 -1.1187 -1.0187 -1.0187 -0.9349 -0.9349 -0.9077 -0.9077 -0.7684 -0.7684 -0.7087 -0.7087 -0.6005 -0.6005 -0.5026 -0.5026 -0.4909 -0.4909 -0.4567 -0.4567 -0.4214 -0.4214 -0.4148 -0.4148 -0.3300 -0.3300 -0.2967 -0.2967 -0.2805 -0.2805 -0.2268 -0.2268 -0.2106 -0.2106 -0.1802 -0.1802 -0.1396 -0.1396 -0.0500 -0.0500 -0.0161 -0.0161 0.0764 0.0764 0.0879 0.0879 0.2015 0.2015 0.2603 0.2603 6.8845 6.8845 7.2095 7.2095 10.0107 10.0107 10.2384 10.2384 10.9530 10.9530 11.1590 11.1590 11.5512 11.5512 11.9289 11.9289 12.4475 12.4475 12.9605 12.9605 13.0329 13.0329 13.4532 13.4532 13.6907 13.6907 14.1798 14.1799 14.3305 14.3306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 16140 PWs) bands (ev): -46.2796 -46.2796 -46.2796 -46.2796 -46.2777 -46.2777 -46.2777 -46.2777 -20.5146 -20.5146 -20.5146 -20.5146 -20.4952 -20.4952 -20.4952 -20.4952 -20.1104 -20.1104 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-0.1506 -0.0486 -0.0486 -0.0486 -0.0486 0.1393 0.1393 0.1393 0.1393 0.1691 0.1691 0.1691 0.1691 7.3439 7.3439 7.3439 7.3439 10.1664 10.1664 10.1664 10.1664 11.0141 11.0141 11.0141 11.0141 11.4793 11.4793 11.4793 11.4793 12.7863 12.7863 12.7864 12.7864 13.1710 13.1710 13.1710 13.1710 13.4874 13.4874 13.4874 13.4874 14.2855 14.2855 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 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11.0929 11.7145 11.7145 11.7347 11.7347 12.4054 12.4054 12.4639 12.4639 13.0665 13.0665 13.0771 13.0771 13.6572 13.6572 13.7118 13.7118 14.2449 14.2558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3611 ev ! total energy = -1301.29496676 Ry Harris-Foulkes estimate = -1301.29496676 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -803.41434936 Ry hartree contribution = 478.13723698 Ry xc contribution = -271.84908860 Ry ewald contribution = -704.16876578 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na2SnF6.save init_run : 3.34s CPU 3.50s WALL ( 1 calls) electrons : 105.30s CPU 106.23s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.08s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 92.94s CPU 93.73s WALL ( 9 calls) sum_band : 11.62s CPU 11.73s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.58s CPU 0.62s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 228 calls) cegterg : 91.50s CPU 92.21s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.56s WALL ( 108 calls) addusdens : 0.40s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 55.00s CPU 55.69s WALL ( 469 calls) s_psi : 3.96s CPU 3.97s WALL ( 469 calls) g_psi : 0.07s CPU 0.09s WALL ( 349 calls) cdiaghg : 22.97s CPU 23.05s WALL ( 457 calls) cegterg:over : 4.64s CPU 4.64s WALL ( 349 calls) cegterg:upda : 3.32s CPU 3.31s WALL ( 349 calls) cegterg:last : 1.42s CPU 1.41s WALL ( 108 calls) cdiaghg:chol : 1.08s CPU 1.10s WALL ( 457 calls) cdiaghg:inve : 0.86s CPU 0.86s WALL ( 457 calls) cdiaghg:para : 1.81s CPU 1.80s WALL ( 914 calls) Called by h_psi: h_psi:vloc : 47.15s CPU 47.83s WALL ( 469 calls) h_psi:vnl : 7.67s CPU 7.69s WALL ( 469 calls) add_vuspsi : 3.62s CPU 3.65s WALL ( 469 calls) General routines calbec : 5.51s CPU 5.54s WALL ( 577 calls) fft : 0.17s CPU 0.19s WALL ( 294 calls) ffts : 0.03s CPU 0.04s WALL ( 76 calls) fftw : 53.64s CPU 54.47s WALL ( 241444 calls) interpolate : 0.09s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 31.58s CPU 32.44s WALL ( 241814 calls) PWSCF : 1m56.86s CPU 2m 0.33s WALL This run was terminated on: 17:14:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=