Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 0 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 39 11 2727 1659 243 Max 56 40 12 2737 1690 249 Sum 1969 1417 397 98247 60291 8877 bravais-lattice index = 14 lattice parameter (alat) = 10.3689 a.u. unit-cell volume = 1341.6428 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 10.368927 celldm(2)= 1.000000 celldm(3)= 1.389648 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.389648 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.719607 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops. (no 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 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4632161 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4632161 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4632161 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4632161 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4632161 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4632161 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4632161 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4632161 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2398689), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2398689), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2398689), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2398689), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2398689), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 98247 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 60291 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 420, 144) NL pseudopotentials 0.98 Mb ( 210, 306) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2728) G-vector shells 0.01 Mb ( 1391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.69 Mb ( 420, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.34 Mb ( 306, 2, 144) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 119.98800, renormalised to 120.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 5.7 total cpu time spent up to now is 18.4 secs total energy = -1353.14431674 Ry Harris-Foulkes estimate = -1353.20441723 Ry estimated scf accuracy < 0.11995532 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.9 secs total energy = -1353.16084276 Ry Harris-Foulkes estimate = -1353.16486716 Ry estimated scf accuracy < 0.00824287 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 5.0 total cpu time spent up to now is 34.4 secs total energy = -1353.16174016 Ry Harris-Foulkes estimate = -1353.16441298 Ry estimated scf accuracy < 0.00470885 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 3.6 total cpu time spent up to now is 41.1 secs total energy = -1353.16307205 Ry Harris-Foulkes estimate = -1353.16352287 Ry estimated scf accuracy < 0.00113707 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -1353.16327585 Ry Harris-Foulkes estimate = -1353.16327739 Ry estimated scf accuracy < 0.00000822 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 4.1 total cpu time spent up to now is 55.1 secs total energy = -1353.16328052 Ry Harris-Foulkes estimate = -1353.16328131 Ry estimated scf accuracy < 0.00000192 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.2 total cpu time spent up to now is 61.5 secs total energy = -1353.16328096 Ry Harris-Foulkes estimate = -1353.16328097 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.6 total cpu time spent up to now is 67.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7591 PWs) bands (ev): -47.8062 -47.8062 -47.8033 -47.8033 -47.8033 -47.8033 -22.1294 -22.1294 -22.1292 -22.1292 -22.1121 -22.1121 -14.4388 -14.4388 -14.4377 -14.4377 -14.4217 -14.4217 -14.4084 -14.4084 -14.3762 -14.3762 -14.3681 -14.3681 -7.5607 -7.5607 -7.5404 -7.5404 -7.5295 -7.5295 -7.5147 -7.5147 -7.4949 -7.4949 -7.4834 -7.4834 -7.4815 -7.4815 -7.4690 -7.4690 -7.4674 -7.4674 -7.4579 -7.4579 -7.4398 -7.4398 -7.4327 -7.4327 -6.5517 -6.5517 -6.5470 -6.5470 -6.5289 -6.5289 -6.5055 -6.5055 -6.4911 -6.4911 -6.4804 -6.4804 -6.4682 -6.4682 -6.4572 -6.4572 -6.4568 -6.4568 -6.4455 -6.4455 -6.4432 -6.4432 -6.4233 -6.4233 -6.4113 -6.4113 -6.3900 -6.3900 -6.3850 -6.3850 -6.3659 -6.3659 -6.3644 -6.3644 -6.3471 -6.3471 2.9244 2.9244 5.5659 5.5659 5.5665 5.5665 8.6799 8.6799 8.7089 8.7089 9.7480 9.7480 10.0580 10.0580 10.0765 10.0765 10.1921 10.1921 11.6645 11.6645 11.7841 11.7841 11.8514 11.8514 12.6667 12.6667 12.7378 12.7378 12.7749 12.7749 12.8001 12.8001 12.9555 12.9555 13.2199 13.2199 13.3763 13.3763 13.4568 13.4568 15.8180 15.8180 16.8688 16.8688 16.9040 16.9040 17.0499 17.0499 17.2536 17.2536 17.6992 17.6992 17.7431 17.7431 17.8317 17.8317 18.0119 18.0119 18.1165 18.1165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2399 ( 7520 PWs) bands (ev): -47.8057 -47.8057 -47.8046 -47.8046 -47.8024 -47.8024 -22.1339 -22.1337 -22.1216 -22.1216 -22.1146 -22.1144 -14.4466 -14.4464 -14.4253 -14.4250 -14.4249 -14.4178 -14.4073 -14.3992 -14.3870 -14.3848 -14.3699 -14.3661 -7.5539 -7.5504 -7.5454 -7.5393 -7.5290 -7.5198 -7.5198 -7.5115 -7.5098 -7.5075 -7.4814 -7.4806 -7.4768 -7.4719 -7.4708 -7.4700 -7.4691 -7.4670 -7.4596 -7.4539 -7.4530 -7.4422 -7.4313 -7.4288 -6.5656 -6.5505 -6.5463 -6.5344 -6.5294 -6.5185 -6.5159 -6.5088 -6.4952 -6.4907 -6.4875 -6.4816 -6.4792 -6.4719 -6.4710 -6.4694 -6.4648 -6.4563 -6.4370 -6.4251 -6.4227 -6.4165 -6.4159 -6.4128 -6.4114 -6.4020 -6.3997 -6.3972 -6.3778 -6.3778 -6.3771 -6.3739 -6.3689 -6.3673 -6.3642 -6.3413 3.2490 3.2492 4.1806 4.1812 7.0310 7.0368 8.3721 8.3885 9.2090 9.2155 9.7388 9.7904 9.9117 9.9365 10.0104 10.0537 10.1151 10.2706 10.8027 10.8735 11.0852 11.2214 11.2360 11.2507 12.7527 12.8614 12.8907 12.9166 12.9302 12.9559 13.0096 13.0353 13.1183 13.2596 13.3504 13.3704 13.5185 13.5844 14.7506 14.7619 16.3328 16.4083 16.4252 16.4839 16.4927 16.6504 16.9261 17.0530 17.2050 17.2372 17.4761 17.5542 17.6078 17.6209 17.8132 17.8269 17.8406 17.9222 18.1840 18.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7562 PWs) bands (ev): -47.8060 -47.8060 -47.8035 -47.8035 -47.8033 -47.8033 -22.1293 -22.1293 -22.1279 -22.1278 -22.1134 -22.1133 -14.4459 -14.4407 -14.4391 -14.4325 -14.4221 -14.4126 -14.4103 -14.4012 -14.3801 -14.3777 -14.3749 -14.3651 -7.5608 -7.5587 -7.5395 -7.5394 -7.5333 -7.5247 -7.5164 -7.5098 -7.4955 -7.4951 -7.4886 -7.4808 -7.4801 -7.4762 -7.4746 -7.4728 -7.4694 -7.4683 -7.4601 -7.4565 -7.4512 -7.4394 -7.4382 -7.4373 -6.5617 -6.5491 -6.5464 -6.5459 -6.5369 -6.5298 -6.5098 -6.5079 -6.4943 -6.4940 -6.4856 -6.4793 -6.4716 -6.4677 -6.4615 -6.4567 -6.4555 -6.4489 -6.4469 -6.4390 -6.4354 -6.4281 -6.4193 -6.4156 -6.4117 -6.4085 -6.4036 -6.3901 -6.3835 -6.3746 -6.3702 -6.3666 -6.3630 -6.3599 -6.3520 -6.3434 3.2193 3.2193 5.7361 5.7417 5.7979 5.8075 7.3498 7.3637 7.9989 8.0148 9.0566 9.1055 10.0784 10.0961 10.7428 10.7791 11.1414 11.1524 11.3484 11.3909 11.6524 11.7011 11.8553 11.9148 12.1121 12.1342 12.6517 12.6789 13.0920 13.1609 13.1851 13.2244 13.3741 13.4068 13.4852 13.5267 13.6742 13.7449 13.7658 13.8408 15.7474 15.8016 16.2428 16.2465 16.6572 16.7156 16.8278 16.8622 17.0339 17.0828 17.3225 17.3395 17.4212 17.4756 17.6834 17.7306 17.7366 17.8287 18.0754 18.1139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2399 ( 7540 PWs) bands (ev): -47.8056 -47.8056 -47.8045 -47.8045 -47.8027 -47.8027 -22.1326 -22.1324 -22.1220 -22.1219 -22.1158 -22.1157 -14.4461 -14.4443 -14.4351 -14.4262 -14.4207 -14.4156 -14.4057 -14.3957 -14.3912 -14.3831 -14.3767 -14.3614 -7.5554 -7.5503 -7.5467 -7.5393 -7.5293 -7.5227 -7.5125 -7.5105 -7.5081 -7.5042 -7.4852 -7.4816 -7.4762 -7.4747 -7.4730 -7.4714 -7.4659 -7.4643 -7.4625 -7.4599 -7.4552 -7.4454 -7.4362 -7.4357 -6.5707 -6.5564 -6.5527 -6.5369 -6.5282 -6.5185 -6.5119 -6.5083 -6.4980 -6.4972 -6.4882 -6.4795 -6.4769 -6.4741 -6.4717 -6.4584 -6.4568 -6.4486 -6.4306 -6.4276 -6.4271 -6.4235 -6.4200 -6.4147 -6.4109 -6.4061 -6.3963 -6.3913 -6.3872 -6.3824 -6.3719 -6.3692 -6.3646 -6.3629 -6.3522 -6.3433 3.5384 3.5385 4.4496 4.4500 7.0434 7.0508 7.4077 7.4223 8.1192 8.1416 8.7694 8.7966 10.2489 10.2593 10.2699 10.2953 10.6910 10.7245 11.3556 11.4211 11.7942 11.8693 11.9466 11.9961 12.3774 12.4340 12.6581 12.7182 13.0117 13.0355 13.1984 13.2233 13.2352 13.3303 13.4896 13.5884 13.6498 13.6850 15.0970 15.1398 15.3688 15.3741 15.7105 15.7868 16.1233 16.2316 16.7516 16.7659 17.1710 17.2332 17.2909 17.3097 17.6988 17.7407 17.8370 17.8782 17.9401 18.0449 18.0985 18.1571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7510 PWs) bands (ev): -47.8054 -47.8054 -47.8041 -47.8041 -47.8033 -47.8033 -22.1292 -22.1292 -22.1244 -22.1243 -22.1167 -22.1166 -14.4477 -14.4437 -14.4392 -14.4374 -14.4135 -14.4062 -14.3981 -14.3965 -14.3940 -14.3841 -14.3735 -14.3686 -7.5594 -7.5582 -7.5384 -7.5381 -7.5308 -7.5244 -7.5147 -7.5089 -7.4959 -7.4946 -7.4910 -7.4853 -7.4821 -7.4807 -7.4780 -7.4757 -7.4734 -7.4724 -7.4638 -7.4625 -7.4468 -7.4465 -7.4454 -7.4398 -6.5654 -6.5604 -6.5434 -6.5430 -6.5402 -6.5315 -6.5205 -6.5169 -6.4982 -6.4981 -6.4906 -6.4851 -6.4705 -6.4675 -6.4649 -6.4583 -6.4525 -6.4495 -6.4480 -6.4437 -6.4189 -6.4142 -6.4123 -6.4094 -6.4042 -6.4016 -6.3904 -6.3815 -6.3777 -6.3772 -6.3728 -6.3652 -6.3624 -6.3614 -6.3513 -6.3450 4.0465 4.0466 5.3712 5.3727 6.3886 6.4066 6.6890 6.7122 7.2250 7.2484 8.0973 8.1359 9.8251 9.8313 10.1137 10.1156 11.1176 11.1181 11.1298 11.1625 11.3465 11.3738 11.5700 11.5764 12.7817 12.7894 13.2740 13.2816 13.4457 13.4882 13.6193 13.6485 14.1623 14.1859 14.6193 14.6395 14.8523 14.8638 15.1130 15.1661 15.3490 15.3775 15.5249 15.5786 16.3044 16.3492 16.6062 16.6354 16.8752 16.9022 17.0098 17.0534 17.4037 17.4114 17.5088 17.6069 17.7922 17.8168 18.1237 18.2104 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 0.6288 0.2301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2399 ( 7531 PWs) bands (ev): -47.8053 -47.8053 -47.8043 -47.8043 -47.8032 -47.8032 -22.1297 -22.1296 -22.1231 -22.1229 -22.1177 -22.1176 -14.4468 -14.4408 -14.4383 -14.4290 -14.4213 -14.4135 -14.4068 -14.3956 -14.3903 -14.3858 -14.3728 -14.3622 -7.5558 -7.5530 -7.5476 -7.5401 -7.5319 -7.5177 -7.5148 -7.5072 -7.4997 -7.4972 -7.4908 -7.4885 -7.4853 -7.4792 -7.4758 -7.4751 -7.4734 -7.4673 -7.4605 -7.4571 -7.4506 -7.4485 -7.4470 -7.4426 -6.5784 -6.5659 -6.5539 -6.5414 -6.5296 -6.5261 -6.5089 -6.5035 -6.5012 -6.4945 -6.4859 -6.4849 -6.4766 -6.4736 -6.4708 -6.4577 -6.4510 -6.4478 -6.4466 -6.4404 -6.4195 -6.4192 -6.4141 -6.4108 -6.4074 -6.4002 -6.3937 -6.3887 -6.3829 -6.3817 -6.3684 -6.3617 -6.3590 -6.3538 -6.3495 -6.3448 4.3420 4.3439 5.1320 5.1346 5.8451 5.8529 6.6185 6.6205 7.6134 7.6145 8.2683 8.2844 10.1372 10.1491 10.3026 10.3126 10.3549 10.3797 11.1868 11.2074 11.9785 11.9915 12.4910 12.5223 12.6273 12.6314 12.8444 12.8972 13.3677 13.3760 13.4121 13.4212 13.7635 13.7842 14.1239 14.1621 14.3825 14.4364 14.8420 14.9724 15.6247 15.7168 15.9253 15.9525 16.3518 16.3866 16.7229 16.7576 16.7997 16.8531 17.2031 17.2349 17.3689 17.5191 17.5540 17.6470 17.7570 17.7780 18.0568 18.1177 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 0.9663 0.6326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7525 PWs) bands (ev): -47.8055 -47.8055 -47.8039 -47.8039 -47.8033 -47.8033 -22.1291 -22.1291 -22.1253 -22.1251 -22.1160 -22.1159 -14.4493 -14.4432 -14.4361 -14.4355 -14.4197 -14.4049 -14.4019 -14.3988 -14.3899 -14.3792 -14.3765 -14.3676 -7.5599 -7.5581 -7.5406 -7.5352 -7.5332 -7.5235 -7.5166 -7.5085 -7.4968 -7.4964 -7.4900 -7.4843 -7.4812 -7.4786 -7.4775 -7.4744 -7.4705 -7.4704 -7.4655 -7.4579 -7.4565 -7.4474 -7.4403 -7.4363 -6.5647 -6.5539 -6.5504 -6.5467 -6.5382 -6.5336 -6.5191 -6.5082 -6.4989 -6.4969 -6.4812 -6.4800 -6.4746 -6.4702 -6.4660 -6.4641 -6.4559 -6.4530 -6.4415 -6.4381 -6.4258 -6.4217 -6.4129 -6.4105 -6.4023 -6.4009 -6.3911 -6.3903 -6.3777 -6.3770 -6.3678 -6.3648 -6.3613 -6.3597 -6.3537 -6.3444 3.7844 3.7845 5.9060 5.9269 5.9562 5.9952 6.6612 6.7080 7.3335 7.3400 8.4395 8.4818 9.9035 9.9396 9.9450 9.9714 10.4407 10.4517 11.1351 11.1549 12.1608 12.1730 12.7000 12.7021 12.8306 12.8705 12.9199 12.9800 13.1053 13.1296 13.3754 13.3944 13.4599 13.4670 14.2697 14.2709 14.5483 14.5927 14.9598 15.0029 15.3156 15.3428 15.5499 15.5907 16.6894 16.7070 16.8994 16.9154 16.9855 16.9945 17.3201 17.3492 17.3625 17.3857 17.4509 17.4527 17.6614 17.6750 17.9071 17.9899 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2399 ( 7550 PWs) bands (ev): -47.8053 -47.8053 -47.8044 -47.8044 -47.8030 -47.8030 -22.1305 -22.1303 -22.1229 -22.1227 -22.1174 -22.1173 -14.4486 -14.4405 -14.4353 -14.4278 -14.4244 -14.4144 -14.4037 -14.3971 -14.3915 -14.3835 -14.3746 -14.3619 -7.5560 -7.5521 -7.5482 -7.5395 -7.5307 -7.5212 -7.5135 -7.5059 -7.5046 -7.4997 -7.4883 -7.4877 -7.4826 -7.4795 -7.4757 -7.4721 -7.4682 -7.4677 -7.4607 -7.4595 -7.4565 -7.4475 -7.4427 -7.4395 -6.5761 -6.5642 -6.5570 -6.5360 -6.5350 -6.5177 -6.5143 -6.5040 -6.5011 -6.4952 -6.4878 -6.4847 -6.4754 -6.4725 -6.4686 -6.4637 -6.4484 -6.4429 -6.4415 -6.4318 -6.4298 -6.4221 -6.4169 -6.4134 -6.4071 -6.4050 -6.3980 -6.3891 -6.3790 -6.3782 -6.3711 -6.3606 -6.3592 -6.3557 -6.3478 -6.3468 4.0899 4.0910 4.9441 4.9455 6.3850 6.4019 6.7999 6.8133 7.6282 7.6329 8.0683 8.0774 9.5345 9.5483 10.6240 10.6642 11.0992 11.1309 11.4188 11.4368 11.9741 12.0570 12.1159 12.2377 12.4391 12.5241 12.7543 12.8151 13.2036 13.2831 13.4407 13.5663 13.6572 13.7063 13.9743 13.9930 14.1452 14.1899 14.9661 15.0354 15.6899 15.8193 15.9290 15.9783 16.0076 16.0592 16.5043 16.5324 16.7671 16.8151 16.9407 16.9845 17.5437 17.5871 17.6753 17.8133 17.8478 17.8913 18.0704 18.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8566 0.1828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7516 PWs) bands (ev): -47.8050 -47.8050 -47.8044 -47.8044 -47.8033 -47.8033 -22.1291 -22.1291 -22.1224 -22.1223 -22.1188 -22.1187 -14.4494 -14.4466 -14.4368 -14.4340 -14.4134 -14.4072 -14.4001 -14.3966 -14.3887 -14.3830 -14.3744 -14.3730 -7.5590 -7.5587 -7.5412 -7.5332 -7.5288 -7.5263 -7.5147 -7.5133 -7.4966 -7.4960 -7.4919 -7.4908 -7.4847 -7.4822 -7.4776 -7.4753 -7.4731 -7.4677 -7.4660 -7.4641 -7.4563 -7.4521 -7.4366 -7.4355 -6.5622 -6.5621 -6.5519 -6.5441 -6.5436 -6.5383 -6.5154 -6.5081 -6.4982 -6.4972 -6.4910 -6.4882 -6.4701 -6.4676 -6.4657 -6.4645 -6.4621 -6.4556 -6.4530 -6.4372 -6.4239 -6.4119 -6.4112 -6.4068 -6.3936 -6.3861 -6.3849 -6.3820 -6.3766 -6.3736 -6.3694 -6.3685 -6.3637 -6.3557 -6.3529 -6.3475 4.6075 4.6102 5.1124 5.1210 5.9697 5.9776 7.1144 7.1298 7.1666 7.1820 8.0116 8.0192 9.1150 9.1311 9.6614 9.6754 9.8710 9.8737 11.3912 11.4017 12.6540 12.6987 12.7792 12.8133 12.8206 12.8379 12.9652 12.9932 13.4894 13.4955 13.6467 13.6838 13.9536 13.9581 14.1798 14.1875 15.4078 15.5018 15.5241 15.6198 15.6573 15.8453 15.9447 15.9501 16.5831 16.7061 16.7903 16.8278 16.8939 16.9584 17.0601 17.0794 17.3618 17.3929 17.5748 17.5944 17.7978 17.8647 17.8866 17.9259 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 0.3190 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2399 ( 7522 PWs) bands (ev): -47.8052 -47.8052 -47.8042 -47.8042 -47.8034 -47.8034 -22.1283 -22.1281 -22.1240 -22.1238 -22.1183 -22.1182 -14.4509 -14.4366 -14.4330 -14.4312 -14.4219 -14.4177 -14.4065 -14.3996 -14.3896 -14.3790 -14.3720 -14.3654 -7.5561 -7.5533 -7.5495 -7.5398 -7.5316 -7.5207 -7.5105 -7.5099 -7.5020 -7.4956 -7.4938 -7.4914 -7.4870 -7.4833 -7.4781 -7.4737 -7.4707 -7.4658 -7.4638 -7.4579 -7.4559 -7.4507 -7.4431 -7.4378 -6.5794 -6.5684 -6.5586 -6.5413 -6.5321 -6.5204 -6.5090 -6.5048 -6.5013 -6.4975 -6.4892 -6.4799 -6.4795 -6.4769 -6.4671 -6.4631 -6.4567 -6.4528 -6.4418 -6.4288 -6.4250 -6.4235 -6.4136 -6.4118 -6.4020 -6.4013 -6.3968 -6.3867 -6.3756 -6.3697 -6.3684 -6.3575 -6.3551 -6.3542 -6.3496 -6.3452 4.8662 4.8757 5.3142 5.3282 5.6844 5.7153 6.2647 6.2872 7.1375 7.1440 7.9742 7.9776 9.5278 9.5448 10.1588 10.1872 11.0927 11.1028 11.4763 11.5032 11.9255 11.9519 12.4435 12.4542 12.5743 12.5916 12.9741 12.9938 13.1078 13.1282 13.2582 13.2907 13.8867 13.8893 14.5506 14.5590 15.0868 15.1645 15.2409 15.3245 16.0285 16.0452 16.3351 16.4245 16.4906 16.5295 16.6656 16.7456 16.9029 16.9501 17.1211 17.1671 17.2737 17.3165 17.3251 17.5065 17.5655 17.7324 17.8881 17.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.1695 ev ! total energy = -1353.16328098 Ry Harris-Foulkes estimate = -1353.16328098 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.21500969 Ry hartree contribution = 237.95436073 Ry xc contribution = -413.80094700 Ry ewald contribution = -872.10122631 Ry smearing contrib. (-TS) = -0.00045872 Ry convergence has been achieved in 8 iterations Writing output data file HfSn2.save init_run : 5.65s CPU 2.96s WALL ( 1 calls) electrons : 97.30s CPU 62.34s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 2.23s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 77.27s CPU 51.69s WALL ( 9 calls) sum_band : 15.32s CPU 8.20s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.16s CPU 0.08s WALL ( 9 calls) newd : 4.74s CPU 2.47s WALL ( 9 calls) mix_rho : 0.13s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.12s WALL ( 190 calls) cegterg : 73.69s CPU 49.82s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.23s CPU 1.63s WALL ( 90 calls) addusdens : 1.27s CPU 0.84s WALL ( 9 calls) Called by *egterg: h_psi : 44.87s CPU 26.12s WALL ( 406 calls) s_psi : 6.63s CPU 4.09s WALL ( 406 calls) g_psi : 0.07s CPU 0.06s WALL ( 306 calls) cdiaghg : 15.96s CPU 14.44s WALL ( 386 calls) cegterg:over : 2.83s CPU 2.39s WALL ( 306 calls) cegterg:upda : 2.99s CPU 2.02s WALL ( 306 calls) cegterg:last : 0.70s CPU 0.70s WALL ( 90 calls) cdiaghg:chol : 1.00s CPU 0.90s WALL ( 386 calls) cdiaghg:inve : 0.73s CPU 0.68s WALL ( 386 calls) cdiaghg:para : 1.32s CPU 1.22s WALL ( 772 calls) Called by h_psi: h_psi:vloc : 32.38s CPU 18.52s WALL ( 406 calls) h_psi:vnl : 12.28s CPU 7.49s WALL ( 406 calls) add_vuspsi : 7.06s CPU 4.29s WALL ( 406 calls) General routines calbec : 7.68s CPU 4.47s WALL ( 496 calls) fft : 0.37s CPU 0.19s WALL ( 273 calls) ffts : 0.06s CPU 0.03s WALL ( 72 calls) fftw : 37.18s CPU 20.88s WALL ( 168660 calls) interpolate : 0.12s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 15.59s CPU 9.05s WALL ( 169005 calls) PWSCF : 1m47.08s CPU 1m 9.98s WALL This run was terminated on: 4: 1:10 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=