Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:51:37 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 94 94 24 8416 8416 1120 Max 95 95 25 8427 8427 1131 Sum 6825 6825 1785 606389 606389 81033 bravais-lattice index = 14 lattice parameter (alat) = 16.3329 a.u. unit-cell volume = 6272.3648 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.332902 celldm(2)= 1.005207 celldm(3)= 1.432142 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 1.005207 0.000000 ) a(3) = ( 0.000000 0.000000 1.432142 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.994820 -0.000000 ) b(3) = ( 0.000000 0.000000 0.698255 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5026033 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5026033 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2327517), wk = 0.0740741 k( 3) = ( 0.0000000 0.3316068 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3316068 0.2327517), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2327517), wk = 0.1481481 k( 7) = ( 0.3333333 0.3316068 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3316068 0.2327517), wk = 0.1481481 k( 9) = ( 0.0000000 0.3316068 -0.2327517), wk = 0.0740741 k( 10) = ( -0.3333333 0.3316068 -0.2327517), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 606389 G-vectors FFT dimensions: ( 96, 96, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.88 Mb ( 2126, 212) NL pseudopotentials 12.85 Mb ( 1063, 792) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8425) G-vector shells 0.03 Mb ( 4182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.51 Mb ( 2126, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 5.12 Mb ( 792, 2, 212) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 175.84192, renormalised to 176.00000 Starting wfc are 208 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 17.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 9.3 total cpu time spent up to now is 126.0 secs total energy = -1211.29714844 Ry Harris-Foulkes estimate = -1211.65861954 Ry estimated scf accuracy < 0.52591649 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 3.5 total cpu time spent up to now is 176.7 secs total energy = -1211.42904827 Ry Harris-Foulkes estimate = -1211.51760380 Ry estimated scf accuracy < 0.14699269 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 6.2 total cpu time spent up to now is 232.5 secs total energy = -1211.47010714 Ry Harris-Foulkes estimate = -1211.47275053 Ry estimated scf accuracy < 0.00703647 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 10.6 total cpu time spent up to now is 305.1 secs total energy = -1211.47186517 Ry Harris-Foulkes estimate = -1211.47187635 Ry estimated scf accuracy < 0.00049844 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.8 total cpu time spent up to now is 353.7 secs total energy = -1211.47200547 Ry Harris-Foulkes estimate = -1211.47204636 Ry estimated scf accuracy < 0.00012857 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 2.5 total cpu time spent up to now is 401.0 secs total energy = -1211.47204158 Ry Harris-Foulkes estimate = -1211.47204211 Ry estimated scf accuracy < 0.00000436 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 4.4 total cpu time spent up to now is 463.3 secs total energy = -1211.47204505 Ry Harris-Foulkes estimate = -1211.47204493 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-11, avg # of iterations = 3.1 total cpu time spent up to now is 515.3 secs total energy = -1211.47204511 Ry Harris-Foulkes estimate = -1211.47204510 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-12, avg # of iterations = 2.6 total cpu time spent up to now is 563.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 75843 PWs) bands (ev): -18.1401 -18.1401 -18.1398 -18.1398 -18.1397 -18.1397 -18.1394 -18.1394 -18.1366 -18.1366 -18.1363 -18.1363 -18.1361 -18.1361 -18.1358 -18.1358 -17.1058 -17.1058 -17.1054 -17.1054 -17.1049 -17.1049 -17.1048 -17.1048 -17.1045 -17.1045 -17.1040 -17.1040 -17.1033 -17.1033 -17.1030 -17.1030 -17.0938 -17.0938 -17.0936 -17.0936 -17.0935 -17.0935 -17.0933 -17.0933 -16.3279 -16.3279 -16.3268 -16.3268 -16.3253 -16.3253 -16.3245 -16.3245 -8.7408 -8.7408 -8.5200 -8.5200 -8.3409 -8.3409 -8.3382 -8.3382 -8.3156 -8.3156 -8.2147 -8.2147 -8.2105 -8.2105 -8.1937 -8.1937 -8.1758 -8.1758 -8.0265 -8.0265 -8.0219 -8.0219 -8.0145 -8.0145 -5.0996 -5.0996 -5.0831 -5.0831 -5.0787 -5.0787 -5.0692 -5.0692 -3.9143 -3.9143 -3.6918 -3.6918 -3.6581 -3.6581 -3.6572 -3.6572 -3.6400 -3.6400 -3.6344 -3.6344 -3.6294 -3.6294 -3.6186 -3.6186 -3.6095 -3.6095 -3.2132 -3.2132 -2.6235 -2.6235 -1.7489 -1.7489 -0.3469 -0.3469 -0.2781 -0.2781 -0.2338 -0.2338 -0.1122 -0.1122 0.0113 0.0113 0.1992 0.1992 0.8410 0.8410 0.9555 0.9555 0.9773 0.9773 1.2582 1.2582 1.3818 1.3818 1.4719 1.4719 1.4913 1.4913 1.6349 1.6349 1.6887 1.6887 1.8011 1.8011 1.8159 1.8159 1.9305 1.9305 2.0429 2.0429 2.0509 2.0509 2.0730 2.0730 2.1226 2.1226 2.1728 2.1728 2.1868 2.1868 2.2565 2.2565 2.3388 2.3388 2.4894 2.4894 2.5281 2.5281 2.6761 2.6761 2.7065 2.7065 2.7155 2.7155 2.8561 2.8561 2.9776 2.9776 3.2479 3.2479 3.8000 3.8000 4.4517 4.4517 4.6707 4.6707 5.0682 5.0682 5.1768 5.1768 5.2550 5.2550 5.5474 5.5474 5.7690 5.7690 6.9638 6.9638 7.5882 7.5882 7.6707 7.6707 7.9410 7.9410 7.9758 7.9758 7.9965 7.9965 8.0769 8.0770 8.1585 8.1585 8.2541 8.2541 8.2850 8.2850 8.3209 8.3210 8.3966 8.3967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2328 ( 75792 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1397 -18.1397 -18.1394 -18.1394 -18.1366 -18.1366 -18.1363 -18.1363 -18.1361 -18.1361 -18.1358 -18.1358 -17.1056 -17.1056 -17.1052 -17.1052 -17.1050 -17.1050 -17.1049 -17.1049 -17.1046 -17.1046 -17.1042 -17.1042 -17.1033 -17.1033 -17.1030 -17.1030 -17.0938 -17.0938 -17.0936 -17.0936 -17.0935 -17.0935 -17.0933 -17.0933 -16.3276 -16.3276 -16.3271 -16.3271 -16.3251 -16.3251 -16.3247 -16.3247 -8.7042 -8.7042 -8.6060 -8.6060 -8.3330 -8.3330 -8.3203 -8.3203 -8.2653 -8.2653 -8.2215 -8.2215 -8.2097 -8.2097 -8.2006 -8.2006 -8.1492 -8.1492 -8.0682 -8.0682 -8.0201 -8.0201 -8.0163 -8.0163 -5.0950 -5.0950 -5.0861 -5.0861 -5.0771 -5.0771 -5.0716 -5.0716 -3.7704 -3.7704 -3.6812 -3.6812 -3.6608 -3.6608 -3.6501 -3.6501 -3.6403 -3.6403 -3.6324 -3.6324 -3.6296 -3.6296 -3.6262 -3.6262 -3.6157 -3.6157 -3.4262 -3.4262 -2.4800 -2.4800 -2.0822 -2.0822 -0.2229 -0.2229 -0.2187 -0.2187 -0.1092 -0.1092 -0.0569 -0.0569 0.3305 0.3305 0.4365 0.4365 0.8617 0.8617 0.9138 0.9138 0.9509 0.9509 1.0764 1.0764 1.3397 1.3397 1.4748 1.4748 1.5103 1.5103 1.5817 1.5817 1.6295 1.6295 1.7331 1.7331 1.8252 1.8252 1.9049 1.9049 1.9346 1.9346 1.9856 1.9856 2.0469 2.0469 2.0714 2.0714 2.1273 2.1273 2.2020 2.2020 2.3110 2.3110 2.3836 2.3836 2.4440 2.4440 2.5001 2.5001 2.6273 2.6273 2.6462 2.6462 2.7185 2.7185 2.8104 2.8104 2.8315 2.8315 2.9880 2.9880 3.8253 3.8253 3.9751 3.9751 4.9772 4.9772 5.1830 5.1830 5.3167 5.3167 5.5484 5.5484 6.0901 6.0901 6.5310 6.5310 7.2354 7.2354 7.4869 7.4869 7.7636 7.7636 7.8242 7.8242 7.8390 7.8390 7.9637 7.9637 8.0988 8.0988 8.1622 8.1622 8.2092 8.2092 8.2590 8.2590 8.3230 8.3230 8.4112 8.4112 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.0000 ( 75825 PWs) bands (ev): -18.1400 -18.1400 -18.1399 -18.1399 -18.1396 -18.1396 -18.1395 -18.1395 -18.1365 -18.1365 -18.1363 -18.1363 -18.1361 -18.1361 -18.1359 -18.1359 -17.1057 -17.1057 -17.1055 -17.1055 -17.1047 -17.1047 -17.1046 -17.1046 -17.1043 -17.1043 -17.1040 -17.1040 -17.1037 -17.1037 -17.1034 -17.1034 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0933 -17.0933 -16.3272 -16.3272 -16.3262 -16.3262 -16.3259 -16.3259 -16.3251 -16.3251 -8.6738 -8.6738 -8.5032 -8.5032 -8.4505 -8.4505 -8.3197 -8.3197 -8.2991 -8.2991 -8.2964 -8.2964 -8.1664 -8.1664 -8.1461 -8.1461 -8.1140 -8.1140 -8.0710 -8.0710 -8.0626 -8.0626 -8.0461 -8.0461 -5.0884 -5.0884 -5.0796 -5.0796 -5.0769 -5.0769 -5.0725 -5.0725 -3.6701 -3.6701 -3.6624 -3.6624 -3.6485 -3.6485 -3.6420 -3.6420 -3.6347 -3.6347 -3.6322 -3.6322 -3.6261 -3.6261 -3.6177 -3.6177 -3.6153 -3.6153 -3.0329 -3.0329 -2.9515 -2.9515 -2.2909 -2.2909 -0.2482 -0.2482 -0.1906 -0.1906 0.1168 0.1168 0.2786 0.2786 0.4682 0.4682 0.5375 0.5375 0.7706 0.7706 0.8685 0.8685 0.9169 0.9169 1.1332 1.1332 1.1620 1.1620 1.4324 1.4324 1.4577 1.4577 1.5480 1.5480 1.6160 1.6160 1.6525 1.6525 1.7596 1.7596 1.8059 1.8059 1.8602 1.8602 1.9306 1.9306 1.9750 1.9750 2.0226 2.0226 2.0887 2.0887 2.1596 2.1596 2.3096 2.3096 2.3875 2.3875 2.4265 2.4265 2.5460 2.5460 2.5792 2.5792 2.6113 2.6113 2.7084 2.7084 2.7750 2.7750 2.8131 2.8131 3.0592 3.0592 3.3110 3.3110 3.6540 3.6540 5.1283 5.1283 5.4816 5.4816 5.9244 5.9244 6.1880 6.1880 6.2459 6.2459 6.5442 6.5442 7.4335 7.4335 7.4681 7.4681 7.5965 7.5965 7.6575 7.6575 7.8440 7.8440 7.9043 7.9043 8.1804 8.1804 8.2151 8.2151 8.2446 8.2446 8.2569 8.2569 8.4088 8.4089 8.4666 8.4670 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.2328 ( 75798 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1396 -18.1396 -18.1395 -18.1395 -18.1365 -18.1365 -18.1362 -18.1362 -18.1362 -18.1362 -18.1359 -18.1359 -17.1054 -17.1054 -17.1052 -17.1052 -17.1048 -17.1048 -17.1047 -17.1047 -17.1044 -17.1044 -17.1041 -17.1041 -17.1037 -17.1037 -17.1034 -17.1034 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0933 -17.0933 -16.3270 -16.3270 -16.3265 -16.3265 -16.3257 -16.3257 -16.3253 -16.3253 -8.6381 -8.6381 -8.5418 -8.5418 -8.4745 -8.4745 -8.3979 -8.3979 -8.2333 -8.2333 -8.2041 -8.2041 -8.1758 -8.1758 -8.1390 -8.1390 -8.1333 -8.1333 -8.0799 -8.0799 -8.0674 -8.0674 -8.0638 -8.0638 -5.0860 -5.0860 -5.0813 -5.0813 -5.0762 -5.0762 -5.0737 -5.0737 -3.6641 -3.6641 -3.6524 -3.6524 -3.6439 -3.6439 -3.6392 -3.6392 -3.6353 -3.6353 -3.6278 -3.6278 -3.6220 -3.6220 -3.6181 -3.6181 -3.5050 -3.5050 -3.1687 -3.1687 -2.8965 -2.8965 -2.5436 -2.5436 0.0561 0.0561 0.0802 0.0802 0.1782 0.1782 0.3401 0.3401 0.4621 0.4621 0.6192 0.6192 0.7889 0.7889 0.8219 0.8219 0.8837 0.8837 1.0712 1.0712 1.1688 1.1688 1.3537 1.3537 1.4652 1.4652 1.5048 1.5048 1.6073 1.6073 1.6414 1.6414 1.6756 1.6756 1.7283 1.7283 1.7973 1.7973 1.8732 1.8732 1.9387 1.9387 1.9996 1.9996 2.0219 2.0219 2.0854 2.0854 2.3891 2.3891 2.4333 2.4333 2.4864 2.4864 2.5152 2.5152 2.5608 2.5608 2.6642 2.6642 2.6842 2.6842 2.7529 2.7529 2.8065 2.8065 2.9570 2.9570 3.0739 3.0739 3.2174 3.2174 5.8978 5.8978 6.1060 6.1060 6.1551 6.1551 6.3622 6.3622 6.4235 6.4235 6.4642 6.4642 7.3343 7.3343 7.5241 7.5241 7.5856 7.5856 7.6683 7.6683 7.8773 7.8773 7.9347 7.9347 7.9868 7.9868 8.0541 8.0541 8.1013 8.1013 8.1580 8.1580 8.2796 8.2796 8.3319 8.3319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 75836 PWs) bands (ev): -18.1400 -18.1400 -18.1399 -18.1399 -18.1396 -18.1396 -18.1395 -18.1395 -18.1365 -18.1365 -18.1363 -18.1363 -18.1361 -18.1361 -18.1359 -18.1359 -17.1057 -17.1057 -17.1055 -17.1055 -17.1047 -17.1047 -17.1046 -17.1046 -17.1043 -17.1043 -17.1040 -17.1040 -17.1037 -17.1037 -17.1034 -17.1034 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0933 -17.0933 -16.3275 -16.3275 -16.3269 -16.3269 -16.3253 -16.3253 -16.3248 -16.3248 -8.6760 -8.6760 -8.5096 -8.5096 -8.4505 -8.4505 -8.3043 -8.3043 -8.2984 -8.2984 -8.2974 -8.2974 -8.1664 -8.1664 -8.1598 -8.1598 -8.1044 -8.1044 -8.0709 -8.0709 -8.0674 -8.0674 -8.0435 -8.0435 -5.0915 -5.0915 -5.0834 -5.0834 -5.0740 -5.0740 -5.0686 -5.0686 -3.6929 -3.6929 -3.6735 -3.6735 -3.6564 -3.6564 -3.6387 -3.6387 -3.6342 -3.6342 -3.6236 -3.6236 -3.6185 -3.6185 -3.6132 -3.6132 -3.5978 -3.5978 -3.0299 -3.0299 -2.9515 -2.9515 -2.2927 -2.2927 -0.2554 -0.2554 -0.1570 -0.1570 0.1198 0.1198 0.2363 0.2363 0.4942 0.4942 0.5355 0.5355 0.7698 0.7698 0.8536 0.8536 0.9188 0.9188 1.0644 1.0644 1.1816 1.1816 1.4316 1.4316 1.5084 1.5084 1.5174 1.5174 1.5895 1.5895 1.6392 1.6392 1.7852 1.7852 1.8198 1.8198 1.8860 1.8860 1.9457 1.9457 1.9627 1.9627 2.0627 2.0627 2.0680 2.0680 2.1736 2.1736 2.3085 2.3085 2.3834 2.3834 2.4641 2.4641 2.4760 2.4760 2.5829 2.5829 2.6269 2.6269 2.7135 2.7135 2.7693 2.7693 2.8030 2.8030 3.0648 3.0648 3.3116 3.3116 3.6666 3.6666 5.1197 5.1197 5.4952 5.4952 5.9247 5.9247 6.1846 6.1846 6.2279 6.2279 6.5360 6.5360 7.4350 7.4350 7.4497 7.4497 7.5739 7.5739 7.6842 7.6842 7.8182 7.8182 7.8625 7.8625 8.0574 8.0574 8.1191 8.1191 8.1549 8.1549 8.2092 8.2092 8.3358 8.3358 8.4290 8.4291 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2328 ( 75781 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1396 -18.1396 -18.1395 -18.1395 -18.1365 -18.1365 -18.1362 -18.1362 -18.1362 -18.1362 -18.1359 -18.1359 -17.1054 -17.1054 -17.1052 -17.1052 -17.1048 -17.1048 -17.1047 -17.1047 -17.1044 -17.1044 -17.1041 -17.1041 -17.1037 -17.1037 -17.1034 -17.1034 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0933 -17.0933 -16.3273 -16.3273 -16.3270 -16.3270 -16.3252 -16.3252 -16.3250 -16.3250 -8.6415 -8.6415 -8.5521 -8.5521 -8.4628 -8.4628 -8.3934 -8.3934 -8.2236 -8.2236 -8.2209 -8.2209 -8.1709 -8.1709 -8.1566 -8.1566 -8.1112 -8.1112 -8.0851 -8.0851 -8.0674 -8.0674 -8.0632 -8.0632 -5.0895 -5.0895 -5.0851 -5.0851 -5.0726 -5.0726 -5.0698 -5.0698 -3.6716 -3.6716 -3.6630 -3.6630 -3.6491 -3.6491 -3.6366 -3.6366 -3.6310 -3.6310 -3.6277 -3.6277 -3.6190 -3.6190 -3.6138 -3.6138 -3.4962 -3.4962 -3.1706 -3.1706 -2.8913 -2.8913 -2.5431 -2.5431 0.0349 0.0349 0.1421 0.1421 0.1767 0.1767 0.2629 0.2629 0.4976 0.4976 0.6321 0.6321 0.7777 0.7777 0.8095 0.8095 0.8950 0.8950 1.0371 1.0371 1.1841 1.1841 1.3430 1.3430 1.4634 1.4634 1.5157 1.5157 1.5919 1.5919 1.6230 1.6230 1.6667 1.6667 1.7488 1.7488 1.8691 1.8691 1.9010 1.9010 1.9372 1.9372 1.9874 1.9874 2.0275 2.0275 2.0669 2.0669 2.3629 2.3629 2.3987 2.3987 2.4515 2.4515 2.5392 2.5392 2.5888 2.5888 2.6156 2.6156 2.7076 2.7076 2.7558 2.7558 2.8176 2.8176 2.9358 2.9358 3.1222 3.1222 3.2408 3.2408 5.8887 5.8887 6.0983 6.0983 6.1544 6.1544 6.3412 6.3412 6.4028 6.4028 6.4813 6.4813 7.3599 7.3599 7.5186 7.5186 7.5655 7.5655 7.6442 7.6442 7.7987 7.7987 7.8639 7.8639 7.9613 7.9613 8.0149 8.0149 8.0715 8.0715 8.0985 8.0985 8.2262 8.2262 8.2729 8.2729 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316-0.0000 ( 75777 PWs) bands (ev): -18.1400 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0.9878 1.1625 1.1625 1.2645 1.2645 1.3949 1.3949 1.4999 1.4999 1.5769 1.5769 1.6528 1.6528 1.7168 1.7168 1.7352 1.7352 1.8548 1.8548 1.8827 1.8827 1.9641 1.9641 2.0423 2.0423 2.0615 2.0615 2.0969 2.0969 2.1565 2.1565 2.2722 2.2722 2.3401 2.3401 2.3945 2.3945 2.4387 2.4387 2.4991 2.4991 2.5477 2.5477 2.6701 2.6701 2.7412 2.7412 2.8333 2.8333 3.1188 3.1188 3.4567 3.4567 3.7922 3.7922 5.0930 5.0930 5.3235 5.3235 5.4514 5.4514 5.7299 5.7299 6.2921 6.2921 6.5489 6.5489 7.3595 7.3595 7.6750 7.6750 7.9339 7.9339 8.0008 8.0008 8.0507 8.0507 8.3083 8.3084 8.3316 8.3316 8.4273 8.4273 8.4684 8.4685 8.4892 8.4892 8.5388 8.5388 8.5668 8.5669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316 0.2328 ( 75768 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1397 -18.1397 -18.1394 -18.1394 -18.1365 -18.1365 -18.1363 -18.1363 -18.1362 -18.1362 -18.1359 -18.1359 -17.1055 -17.1055 -17.1053 -17.1053 -17.1049 -17.1049 -17.1048 -17.1048 -17.1042 -17.1042 -17.1039 -17.1039 -17.1038 -17.1038 -17.1035 -17.1035 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0934 -17.0934 -16.3268 -16.3268 -16.3265 -16.3265 -16.3257 -16.3257 -16.3254 -16.3254 -8.5884 -8.5884 -8.5079 -8.5079 -8.4750 -8.4750 -8.4028 -8.4028 -8.2560 -8.2560 -8.2357 -8.2357 -8.1978 -8.1978 -8.1761 -8.1761 -8.1272 -8.1272 -8.1047 -8.1047 -8.0676 -8.0676 -8.0445 -8.0445 -5.0814 -5.0814 -5.0790 -5.0790 -5.0728 -5.0728 -5.0712 -5.0712 -3.6538 -3.6538 -3.6462 -3.6462 -3.6384 -3.6384 -3.6326 -3.6326 -3.6292 -3.6292 -3.6253 -3.6253 -3.6218 -3.6218 -3.6168 -3.6168 -3.3282 -3.3282 -3.0229 -3.0229 -2.9790 -2.9790 -2.6620 -2.6620 -0.1061 -0.1061 -0.0686 -0.0686 0.1666 0.1666 0.2351 0.2351 0.4383 0.4383 0.4986 0.4986 0.7761 0.7761 0.8507 0.8507 1.0111 1.0111 1.1132 1.1132 1.1827 1.1827 1.2941 1.2941 1.4660 1.4660 1.4996 1.4996 1.5846 1.5846 1.6458 1.6458 1.7646 1.7646 1.8035 1.8035 1.8708 1.8708 1.8967 1.8967 1.9392 1.9392 1.9947 1.9947 2.0607 2.0607 2.0963 2.0963 2.3207 2.3207 2.3641 2.3641 2.4348 2.4348 2.4950 2.4950 2.5328 2.5328 2.6078 2.6078 2.6735 2.6735 2.7095 2.7095 2.8226 2.8226 3.0219 3.0219 3.1799 3.1799 3.3794 3.3794 5.3979 5.3979 5.5797 5.5797 6.1938 6.1938 6.2630 6.2630 6.4660 6.4660 6.4845 6.4845 7.3449 7.3449 7.5632 7.5632 7.6923 7.6923 7.9574 7.9574 8.1069 8.1069 8.1572 8.1572 8.2411 8.2411 8.2976 8.2977 8.3467 8.3467 8.3955 8.3955 8.4641 8.4641 8.5219 8.5220 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.2328 ( 75798 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1396 -18.1396 -18.1395 -18.1395 -18.1365 -18.1365 -18.1362 -18.1362 -18.1362 -18.1362 -18.1359 -18.1359 -17.1054 -17.1054 -17.1052 -17.1052 -17.1048 -17.1048 -17.1047 -17.1047 -17.1044 -17.1044 -17.1041 -17.1041 -17.1037 -17.1037 -17.1034 -17.1034 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0933 -17.0933 -16.3270 -16.3270 -16.3265 -16.3265 -16.3257 -16.3257 -16.3253 -16.3253 -8.6381 -8.6381 -8.5418 -8.5418 -8.4745 -8.4745 -8.3979 -8.3979 -8.2333 -8.2333 -8.2041 -8.2041 -8.1758 -8.1758 -8.1389 -8.1389 -8.1333 -8.1333 -8.0799 -8.0799 -8.0674 -8.0674 -8.0638 -8.0638 -5.0860 -5.0860 -5.0813 -5.0813 -5.0762 -5.0762 -5.0737 -5.0737 -3.6641 -3.6641 -3.6524 -3.6524 -3.6439 -3.6439 -3.6392 -3.6392 -3.6353 -3.6353 -3.6278 -3.6278 -3.6220 -3.6220 -3.6181 -3.6181 -3.5050 -3.5050 -3.1687 -3.1687 -2.8965 -2.8965 -2.5436 -2.5436 0.0560 0.0560 0.0802 0.0802 0.1782 0.1782 0.3402 0.3402 0.4622 0.4622 0.6192 0.6192 0.7890 0.7890 0.8218 0.8218 0.8837 0.8837 1.0712 1.0712 1.1688 1.1688 1.3537 1.3537 1.4652 1.4652 1.5048 1.5048 1.6073 1.6073 1.6415 1.6415 1.6756 1.6756 1.7283 1.7283 1.7973 1.7973 1.8732 1.8732 1.9387 1.9387 1.9996 1.9996 2.0219 2.0219 2.0854 2.0854 2.3892 2.3892 2.4333 2.4333 2.4864 2.4864 2.5152 2.5152 2.5608 2.5608 2.6642 2.6642 2.6843 2.6843 2.7529 2.7529 2.8065 2.8065 2.9570 2.9570 3.0740 3.0740 3.2174 3.2174 5.8978 5.8978 6.1060 6.1060 6.1552 6.1552 6.3621 6.3621 6.4235 6.4235 6.4642 6.4642 7.3343 7.3343 7.5241 7.5241 7.5856 7.5856 7.6683 7.6683 7.8773 7.8773 7.9347 7.9347 7.9867 7.9867 8.0541 8.0541 8.1013 8.1013 8.1580 8.1580 8.2796 8.2797 8.3319 8.3320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3316-0.2328 ( 75768 PWs) bands (ev): -18.1400 -18.1400 -18.1398 -18.1398 -18.1397 -18.1397 -18.1394 -18.1394 -18.1365 -18.1365 -18.1363 -18.1363 -18.1362 -18.1362 -18.1359 -18.1359 -17.1055 -17.1055 -17.1053 -17.1053 -17.1049 -17.1049 -17.1048 -17.1048 -17.1042 -17.1042 -17.1039 -17.1039 -17.1038 -17.1038 -17.1035 -17.1035 -17.0937 -17.0937 -17.0936 -17.0936 -17.0934 -17.0934 -17.0934 -17.0934 -16.3268 -16.3268 -16.3265 -16.3265 -16.3257 -16.3257 -16.3254 -16.3254 -8.5884 -8.5884 -8.5079 -8.5079 -8.4750 -8.4750 -8.4028 -8.4028 -8.2560 -8.2560 -8.2357 -8.2357 -8.1978 -8.1978 -8.1762 -8.1762 -8.1272 -8.1272 -8.1046 -8.1046 -8.0676 -8.0676 -8.0445 -8.0445 -5.0814 -5.0814 -5.0790 -5.0790 -5.0728 -5.0728 -5.0712 -5.0712 -3.6538 -3.6538 -3.6462 -3.6462 -3.6384 -3.6384 -3.6326 -3.6326 -3.6292 -3.6292 -3.6253 -3.6253 -3.6218 -3.6218 -3.6168 -3.6168 -3.3282 -3.3282 -3.0229 -3.0229 -2.9790 -2.9790 -2.6620 -2.6620 -0.1061 -0.1061 -0.0686 -0.0686 0.1666 0.1666 0.2350 0.2350 0.4383 0.4383 0.4986 0.4986 0.7761 0.7761 0.8507 0.8507 1.0111 1.0111 1.1131 1.1131 1.1827 1.1827 1.2941 1.2941 1.4660 1.4660 1.4996 1.4996 1.5846 1.5846 1.6458 1.6458 1.7646 1.7646 1.8035 1.8035 1.8708 1.8708 1.8967 1.8967 1.9392 1.9392 1.9947 1.9947 2.0607 2.0607 2.0963 2.0963 2.3207 2.3207 2.3641 2.3641 2.4348 2.4348 2.4950 2.4950 2.5328 2.5328 2.6079 2.6079 2.6735 2.6735 2.7095 2.7095 2.8226 2.8226 3.0219 3.0219 3.1800 3.1800 3.3794 3.3794 5.3979 5.3979 5.5797 5.5797 6.1938 6.1938 6.2630 6.2630 6.4661 6.4661 6.4844 6.4844 7.3449 7.3449 7.5632 7.5632 7.6923 7.6923 7.9574 7.9574 8.1069 8.1069 8.1572 8.1572 8.2410 8.2410 8.2977 8.2977 8.3467 8.3467 8.3955 8.3955 8.4641 8.4641 8.5219 8.5220 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5612 ev ! total energy = -1211.47204511 Ry Harris-Foulkes estimate = -1211.47204512 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.84540062 Ry hartree contribution = 307.47133240 Ry xc contribution = -406.85391547 Ry ewald contribution = -642.24406100 Ry smearing contrib. (-TS) = -0.00000043 Ry convergence has been achieved in 9 iterations Writing output data file CsSnI3.save init_run : 19.26s CPU 14.43s WALL ( 1 calls) electrons : 697.44s CPU 545.94s WALL ( 1 calls) Called by init_run: wfcinit : 15.84s CPU 11.92s WALL ( 1 calls) potinit : 0.30s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 542.62s CPU 462.98s WALL ( 10 calls) sum_band : 138.83s CPU 71.79s WALL ( 10 calls) v_of_rho : 0.80s CPU 0.40s WALL ( 10 calls) v_h : 0.05s CPU 0.02s WALL ( 10 calls) v_xc : 0.75s CPU 0.38s WALL ( 10 calls) newd : 15.29s CPU 10.91s WALL ( 10 calls) mix_rho : 1.02s CPU 0.57s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.72s CPU 2.04s WALL ( 210 calls) cegterg : 484.62s CPU 431.72s WALL ( 100 calls) Called by sum_band: sum_band:bec : 7.18s CPU 3.75s WALL ( 100 calls) addusdens : 5.53s CPU 3.54s WALL ( 10 calls) Called by *egterg: h_psi : 310.86s CPU 254.40s WALL ( 638 calls) s_psi : 34.09s CPU 34.01s WALL ( 638 calls) g_psi : 0.75s CPU 0.78s WALL ( 528 calls) cdiaghg : 71.38s CPU 71.80s WALL ( 618 calls) cegterg:over : 28.64s CPU 28.69s WALL ( 528 calls) cegterg:upda : 27.48s CPU 27.72s WALL ( 528 calls) cegterg:last : 8.13s CPU 8.13s WALL ( 100 calls) cdiaghg:chol : 3.08s CPU 3.15s WALL ( 618 calls) cdiaghg:inve : 2.55s CPU 2.51s WALL ( 618 calls) cdiaghg:para : 5.31s CPU 5.57s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 236.22s CPU 179.66s WALL ( 638 calls) h_psi:vnl : 72.97s CPU 73.16s WALL ( 638 calls) add_vuspsi : 36.50s CPU 36.65s WALL ( 638 calls) General routines calbec : 73.33s CPU 55.24s WALL ( 738 calls) fft : 1.88s CPU 0.99s WALL ( 192 calls) fftw : 310.32s CPU 214.23s WALL ( 283088 calls) Parallel routines fft_scatter : 162.77s CPU 136.54s WALL ( 283280 calls) PWSCF : 12m29.78s CPU 10m 3.02s WALL This run was terminated on: 4: 1:40 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=