Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:30 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 71 57 15 4641 3309 456 Max 72 58 16 4648 3338 462 Sum 5173 4135 1103 334457 239377 32989 bravais-lattice index = 14 lattice parameter (alat) = 13.2394 a.u. unit-cell volume = 5010.8845 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 13.239420 celldm(2)= 1.480303 celldm(3)= 1.494433 celldm(4)= 0.217462 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 1.480303 0.000000 ) a(3) = ( 0.000000 0.324982 1.458670 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.675538 -0.150505 ) b(3) = ( 0.000000 0.000000 0.685556 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Sn 14.00 118.71000 Sn( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1624911 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7293349 ) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1624911 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7293349 ) 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 0.2285187), wk = 0.0740741 k( 3) = ( 0.0000000 0.2251792 -0.0501685), wk = 0.0740741 k( 4) = ( 0.0000000 0.2251792 0.1783502), wk = 0.0740741 k( 5) = ( 0.0000000 0.2251792 -0.2786872), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2285187), wk = 0.1481481 k( 8) = ( 0.3333333 0.2251792 -0.0501685), wk = 0.1481481 k( 9) = ( 0.3333333 0.2251792 0.1783502), wk = 0.1481481 k( 10) = ( 0.3333333 0.2251792 -0.2786872), 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) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 334457 G-vectors FFT dimensions: ( 72, 100, 100) Smooth grid: 239377 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.60 Mb ( 842, 202) NL pseudopotentials 2.31 Mb ( 421, 360) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4648) G-vector shells 0.03 Mb ( 4562) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.38 Mb ( 842, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.22 Mb ( 360, 2, 202) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 167.99524, renormalised to 168.00000 Starting wfc are 200 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.1 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 1.9 total cpu time spent up to now is 40.3 secs total energy = -1129.58003196 Ry Harris-Foulkes estimate = -1130.03523003 Ry estimated scf accuracy < 0.67696945 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -1129.69052217 Ry Harris-Foulkes estimate = -1129.96617643 Ry estimated scf accuracy < 0.50813383 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -1129.81837906 Ry Harris-Foulkes estimate = -1129.82743145 Ry estimated scf accuracy < 0.02112212 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.2 total cpu time spent up to now is 93.4 secs total energy = -1129.82289199 Ry Harris-Foulkes estimate = -1129.82313063 Ry estimated scf accuracy < 0.00088206 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-07, avg # of iterations = 2.9 total cpu time spent up to now is 110.5 secs total energy = -1129.82307416 Ry Harris-Foulkes estimate = -1129.82311512 Ry estimated scf accuracy < 0.00009074 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.9 secs total energy = -1129.82309897 Ry Harris-Foulkes estimate = -1129.82310602 Ry estimated scf accuracy < 0.00001609 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 142.5 secs total energy = -1129.82310295 Ry Harris-Foulkes estimate = -1129.82310532 Ry estimated scf accuracy < 0.00000551 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 157.6 secs total energy = -1129.82310417 Ry Harris-Foulkes estimate = -1129.82310418 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 174.0 secs total energy = -1129.82310422 Ry Harris-Foulkes estimate = -1129.82310422 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 189.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29941 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2169 -19.2169 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.9651 -12.9651 -12.7830 -12.7830 -12.7799 -12.7799 -12.7763 -12.7763 -12.2011 -12.2011 -12.1725 -12.1725 -12.1324 -12.1324 -12.0965 -12.0965 -12.0688 -12.0688 -12.0671 -12.0671 -12.0569 -12.0569 -12.0121 -12.0121 -12.0035 -12.0035 -11.9940 -11.9940 -11.9929 -11.9929 -11.9850 -11.9850 -5.1550 -5.1550 -5.1106 -5.1106 -5.1007 -5.1007 -5.0863 -5.0863 -2.0206 -2.0206 -1.8847 -1.8847 -1.8426 -1.8426 -1.8202 -1.8202 -1.8035 -1.8035 -1.8031 -1.8031 -1.7573 -1.7573 -1.6932 -1.6932 -1.6644 -1.6644 -1.6439 -1.6439 -1.5821 -1.5821 -1.4176 -1.4176 -0.5312 -0.5312 -0.4429 -0.4429 -0.3256 -0.3256 -0.3000 -0.3000 -0.2604 -0.2604 -0.1414 -0.1414 -0.0887 -0.0887 -0.0642 -0.0642 0.0534 0.0534 0.0916 0.0916 0.1115 0.1115 0.2433 0.2433 0.3052 0.3052 0.3477 0.3477 0.4276 0.4276 0.4300 0.4300 0.4483 0.4483 0.4665 0.4665 0.5233 0.5233 0.5327 0.5327 0.6093 0.6093 0.6365 0.6365 0.7065 0.7065 0.7256 0.7256 0.7844 0.7844 0.8066 0.8066 0.8662 0.8662 0.9090 0.9090 0.9876 0.9876 0.9948 0.9948 1.1157 1.1157 1.1325 1.1325 3.9332 3.9332 4.3723 4.3723 4.4172 4.4172 4.4562 4.4562 6.7881 6.7881 6.8025 6.8025 6.8257 6.8257 6.8572 6.8572 7.0085 7.0085 7.0603 7.0603 7.0779 7.0779 7.1809 7.1809 7.2572 7.2572 7.4278 7.4278 7.4313 7.4313 7.4999 7.4999 7.9507 7.9507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2285 ( 29894 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.9314 -12.9314 -12.8510 -12.8510 -12.7719 -12.7719 -12.7601 -12.7601 -12.1897 -12.1897 -12.1739 -12.1739 -12.1247 -12.1247 -12.1069 -12.1069 -12.0586 -12.0586 -12.0442 -12.0442 -12.0400 -12.0400 -12.0306 -12.0306 -12.0108 -12.0108 -12.0030 -12.0030 -11.9992 -11.9992 -11.9908 -11.9908 -5.1511 -5.1511 -5.1309 -5.1309 -5.0902 -5.0902 -5.0808 -5.0808 -1.9885 -1.9885 -1.9085 -1.9085 -1.8994 -1.8994 -1.8868 -1.8868 -1.8264 -1.8264 -1.7632 -1.7632 -1.7058 -1.7058 -1.6898 -1.6898 -1.6619 -1.6619 -1.6416 -1.6416 -1.5409 -1.5409 -1.4610 -1.4610 -0.4737 -0.4737 -0.4120 -0.4120 -0.3702 -0.3702 -0.2836 -0.2836 -0.1688 -0.1688 -0.1303 -0.1303 -0.0886 -0.0886 -0.0274 -0.0274 0.0083 0.0083 0.0608 0.0608 0.1298 0.1298 0.2094 0.2094 0.2780 0.2780 0.3753 0.3753 0.3896 0.3896 0.4417 0.4417 0.4925 0.4925 0.5108 0.5108 0.5267 0.5267 0.5806 0.5806 0.5997 0.5997 0.6532 0.6532 0.6976 0.6976 0.7454 0.7454 0.7808 0.7808 0.7976 0.7976 0.8209 0.8209 0.8994 0.8994 0.9251 0.9251 0.9832 0.9832 1.0235 1.0235 1.0963 1.0963 4.1390 4.1390 4.3516 4.3516 4.4066 4.4066 4.4241 4.4241 6.6854 6.6854 6.6988 6.6988 6.8255 6.8255 6.8480 6.8480 7.0054 7.0054 7.0255 7.0255 7.1422 7.1422 7.1844 7.1844 7.2852 7.2852 7.3496 7.3496 7.4338 7.4338 7.5064 7.5064 8.2273 8.2273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252-0.0502 ( 29889 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.9281 -12.9281 -12.8332 -12.8332 -12.7984 -12.7984 -12.7593 -12.7593 -12.1853 -12.1853 -12.1621 -12.1621 -12.1224 -12.1224 -12.0990 -12.0990 -12.0776 -12.0776 -12.0643 -12.0643 -12.0407 -12.0407 -12.0134 -12.0134 -12.0109 -12.0109 -12.0016 -12.0016 -12.0001 -12.0001 -11.9904 -11.9904 -5.1506 -5.1506 -5.1233 -5.1233 -5.1119 -5.1119 -5.0691 -5.0691 -2.0135 -2.0135 -1.9571 -1.9571 -1.8843 -1.8843 -1.8503 -1.8503 -1.7950 -1.7950 -1.7738 -1.7738 -1.7183 -1.7183 -1.6931 -1.6931 -1.6081 -1.6081 -1.5924 -1.5924 -1.5699 -1.5699 -1.4803 -1.4803 -0.5505 -0.5505 -0.3730 -0.3730 -0.3472 -0.3472 -0.3049 -0.3049 -0.2262 -0.2262 -0.1594 -0.1594 -0.0951 -0.0951 -0.0621 -0.0621 0.0604 0.0604 0.1092 0.1092 0.1975 0.1975 0.2331 0.2331 0.2859 0.2859 0.3259 0.3259 0.4004 0.4004 0.4292 0.4292 0.4432 0.4432 0.4987 0.4987 0.5201 0.5201 0.5688 0.5688 0.5948 0.5948 0.6354 0.6354 0.6890 0.6890 0.7412 0.7412 0.7754 0.7754 0.8202 0.8202 0.8532 0.8532 0.9161 0.9161 0.9624 0.9624 0.9778 0.9778 1.0258 1.0258 1.0916 1.0916 4.1447 4.1447 4.3457 4.3457 4.4085 4.4085 4.4425 4.4425 6.5741 6.5741 6.6620 6.6620 6.8566 6.8566 6.9322 6.9322 6.9932 6.9932 7.0920 7.0920 7.1704 7.1704 7.2539 7.2539 7.3189 7.3189 7.3547 7.3547 7.4082 7.4082 7.4881 7.4881 8.1137 8.1137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252 0.1784 ( 29926 PWs) bands (ev): -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.9129 -12.9129 -12.8180 -12.8180 -12.7982 -12.7982 -12.7970 -12.7970 -12.1800 -12.1800 -12.1627 -12.1627 -12.1207 -12.1207 -12.1063 -12.1063 -12.0782 -12.0782 -12.0397 -12.0397 -12.0323 -12.0323 -12.0240 -12.0240 -12.0149 -12.0149 -12.0088 -12.0088 -12.0010 -12.0010 -11.9915 -11.9915 -5.1403 -5.1403 -5.1141 -5.1141 -5.1043 -5.1043 -5.1007 -5.1007 -2.0002 -2.0002 -1.9554 -1.9554 -1.9050 -1.9050 -1.8484 -1.8484 -1.8062 -1.8062 -1.7606 -1.7606 -1.7176 -1.7176 -1.6835 -1.6835 -1.6601 -1.6601 -1.5874 -1.5874 -1.5471 -1.5471 -1.4505 -1.4505 -0.4844 -0.4844 -0.4112 -0.4112 -0.3589 -0.3589 -0.2624 -0.2624 -0.2296 -0.2296 -0.1941 -0.1941 -0.1026 -0.1026 -0.0316 -0.0316 0.0427 0.0427 0.0876 0.0876 0.1318 0.1318 0.2088 0.2088 0.2613 0.2613 0.3545 0.3545 0.3828 0.3828 0.4310 0.4310 0.4868 0.4868 0.5169 0.5169 0.5466 0.5466 0.5978 0.5978 0.6139 0.6139 0.6531 0.6531 0.6819 0.6819 0.7233 0.7233 0.7571 0.7571 0.8117 0.8117 0.8556 0.8556 0.8667 0.8667 0.9476 0.9476 1.0055 1.0055 1.0394 1.0394 1.0909 1.0909 4.1677 4.1677 4.3431 4.3431 4.4344 4.4344 4.4491 4.4491 6.5726 6.5726 6.6047 6.6047 6.7881 6.7881 6.8876 6.8876 6.9606 6.9606 7.0310 7.0310 7.1297 7.1297 7.2132 7.2132 7.3394 7.3394 7.3743 7.3743 7.4756 7.4756 7.5078 7.5078 8.3012 8.3012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252-0.2787 ( 29908 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.8856 -12.8856 -12.8515 -12.8515 -12.8318 -12.8318 -12.7594 -12.7594 -12.1640 -12.1640 -12.1605 -12.1605 -12.1433 -12.1433 -12.0966 -12.0966 -12.0632 -12.0632 -12.0436 -12.0436 -12.0405 -12.0405 -12.0297 -12.0297 -12.0089 -12.0089 -12.0043 -12.0043 -12.0037 -12.0037 -11.9996 -11.9996 -5.1403 -5.1403 -5.1320 -5.1320 -5.1087 -5.1087 -5.0764 -5.0764 -1.9954 -1.9954 -1.9827 -1.9827 -1.8697 -1.8697 -1.8354 -1.8354 -1.8275 -1.8275 -1.7769 -1.7769 -1.7425 -1.7425 -1.7253 -1.7253 -1.5770 -1.5770 -1.5683 -1.5683 -1.5430 -1.5430 -1.5090 -1.5090 -0.5076 -0.5076 -0.3558 -0.3558 -0.2970 -0.2970 -0.2548 -0.2548 -0.2047 -0.2047 -0.1731 -0.1731 -0.0866 -0.0866 -0.0259 -0.0259 0.0108 0.0108 0.0512 0.0512 0.1241 0.1241 0.2259 0.2259 0.2485 0.2485 0.2870 0.2870 0.3678 0.3678 0.4606 0.4606 0.4708 0.4708 0.5168 0.5168 0.5413 0.5413 0.5637 0.5637 0.6069 0.6069 0.6713 0.6713 0.6968 0.6968 0.7396 0.7396 0.7638 0.7638 0.8000 0.8000 0.8342 0.8342 0.8806 0.8806 0.9276 0.9276 0.9992 0.9992 1.0690 1.0690 1.0858 1.0858 4.2911 4.2911 4.3240 4.3240 4.3637 4.3637 4.4285 4.4285 6.4748 6.4748 6.6436 6.6436 6.7669 6.7669 6.9388 6.9388 6.9871 6.9871 7.0586 7.0586 7.1408 7.1408 7.2031 7.2031 7.3000 7.3000 7.3713 7.3713 7.4756 7.4756 7.5388 7.5388 8.4900 8.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29900 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2700 -20.2700 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3155 -19.3155 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.9016 -12.9016 -12.8021 -12.8021 -12.7638 -12.7638 -12.7615 -12.7615 -12.1754 -12.1754 -12.1564 -12.1564 -12.1356 -12.1356 -12.1168 -12.1168 -12.1041 -12.1041 -12.0783 -12.0783 -12.0682 -12.0682 -12.0478 -12.0478 -12.0285 -12.0285 -12.0017 -12.0017 -11.9958 -11.9958 -11.9830 -11.9830 -5.1291 -5.1291 -5.1037 -5.1037 -5.1008 -5.1008 -5.0842 -5.0842 -1.9628 -1.9628 -1.8932 -1.8932 -1.8782 -1.8782 -1.8145 -1.8145 -1.7876 -1.7876 -1.7243 -1.7243 -1.6649 -1.6649 -1.6517 -1.6517 -1.6369 -1.6369 -1.5895 -1.5895 -1.5154 -1.5154 -1.4409 -1.4409 -0.5267 -0.5267 -0.4671 -0.4671 -0.3750 -0.3750 -0.3413 -0.3413 -0.2406 -0.2406 -0.1541 -0.1541 -0.0784 -0.0784 -0.0284 -0.0284 0.0975 0.0975 0.1150 0.1150 0.1375 0.1375 0.1810 0.1810 0.2169 0.2169 0.2716 0.2716 0.3313 0.3313 0.3755 0.3755 0.4597 0.4597 0.5050 0.5050 0.5445 0.5445 0.5897 0.5897 0.6427 0.6427 0.6592 0.6592 0.7031 0.7031 0.7508 0.7508 0.7807 0.7807 0.8260 0.8260 0.8544 0.8544 0.8770 0.8770 0.8969 0.8969 0.9294 0.9294 1.0196 1.0196 1.0846 1.0846 4.2007 4.2007 4.3329 4.3329 4.4136 4.4136 4.4518 4.4518 6.6816 6.6816 6.7026 6.7026 6.8026 6.8026 6.8579 6.8579 6.9640 6.9640 6.9712 6.9712 7.0630 7.0630 7.1420 7.1420 7.1912 7.1912 7.2358 7.2358 7.2629 7.2629 7.4117 7.4117 8.2056 8.2056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2285 ( 29907 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3155 -19.3155 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.8774 -12.8774 -12.8263 -12.8263 -12.7672 -12.7672 -12.7616 -12.7616 -12.1682 -12.1682 -12.1620 -12.1620 -12.1404 -12.1404 -12.1330 -12.1330 -12.0958 -12.0958 -12.0849 -12.0849 -12.0450 -12.0450 -12.0414 -12.0414 -12.0253 -12.0253 -12.0028 -12.0028 -11.9985 -11.9985 -11.9904 -11.9904 -5.1401 -5.1401 -5.1300 -5.1300 -5.0782 -5.0782 -5.0704 -5.0704 -1.9598 -1.9598 -1.9316 -1.9316 -1.8473 -1.8473 -1.7941 -1.7941 -1.7762 -1.7762 -1.7335 -1.7335 -1.7023 -1.7023 -1.6707 -1.6707 -1.6230 -1.6230 -1.5662 -1.5662 -1.5278 -1.5278 -1.4659 -1.4659 -0.5107 -0.5107 -0.4394 -0.4394 -0.3391 -0.3391 -0.3035 -0.3035 -0.2489 -0.2489 -0.1386 -0.1386 -0.0718 -0.0718 -0.0400 -0.0400 0.0544 0.0544 0.1001 0.1001 0.1682 0.1682 0.2176 0.2176 0.2419 0.2419 0.2864 0.2864 0.3203 0.3203 0.3516 0.3516 0.4067 0.4067 0.4980 0.4980 0.5455 0.5455 0.5762 0.5762 0.6169 0.6169 0.6632 0.6632 0.6918 0.6918 0.7320 0.7320 0.7804 0.7804 0.8168 0.8168 0.8491 0.8491 0.8790 0.8790 0.9347 0.9347 0.9728 0.9728 1.0013 1.0013 1.0521 1.0521 4.2718 4.2718 4.3209 4.3209 4.4084 4.4084 4.4464 4.4464 6.6068 6.6068 6.6878 6.6878 6.7859 6.7859 6.8357 6.8357 6.8915 6.8915 6.9337 6.9337 7.0397 7.0397 7.1130 7.1130 7.2031 7.2031 7.2674 7.2674 7.3482 7.3482 7.4478 7.4478 8.4677 8.4677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252-0.0502 ( 29936 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2700 -20.2700 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3155 -19.3155 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.8733 -12.8733 -12.8071 -12.8071 -12.7924 -12.7924 -12.7626 -12.7626 -12.1751 -12.1751 -12.1635 -12.1635 -12.1322 -12.1322 -12.1192 -12.1192 -12.0962 -12.0962 -12.0754 -12.0754 -12.0674 -12.0674 -12.0381 -12.0381 -12.0344 -12.0344 -11.9994 -11.9994 -11.9940 -11.9940 -11.9900 -11.9900 -5.1423 -5.1423 -5.1315 -5.1315 -5.0850 -5.0850 -5.0621 -5.0621 -1.9691 -1.9691 -1.9226 -1.9226 -1.8717 -1.8717 -1.8281 -1.8281 -1.7512 -1.7512 -1.7140 -1.7140 -1.6847 -1.6847 -1.6244 -1.6244 -1.6152 -1.6152 -1.5598 -1.5598 -1.5280 -1.5280 -1.4984 -1.4984 -0.5084 -0.5084 -0.4251 -0.4251 -0.3599 -0.3599 -0.3080 -0.3080 -0.2240 -0.2240 -0.1849 -0.1849 -0.1034 -0.1034 -0.0200 -0.0200 0.0391 0.0391 0.0660 0.0660 0.1153 0.1153 0.1775 0.1775 0.2113 0.2113 0.2632 0.2632 0.3582 0.3582 0.4354 0.4354 0.4491 0.4491 0.4948 0.4948 0.5584 0.5584 0.5967 0.5967 0.6365 0.6365 0.6709 0.6709 0.6932 0.6932 0.7579 0.7579 0.7817 0.7817 0.8132 0.8132 0.8494 0.8494 0.8751 0.8751 0.9284 0.9284 0.9506 0.9506 1.0016 1.0016 1.0479 1.0479 4.2413 4.2413 4.3246 4.3246 4.4361 4.4361 4.4610 4.4610 6.5525 6.5525 6.6373 6.6373 6.7745 6.7745 6.9070 6.9070 6.9517 6.9517 6.9922 6.9922 7.0691 7.0691 7.1175 7.1175 7.1931 7.1931 7.2485 7.2485 7.3269 7.3269 7.4010 7.4010 8.3982 8.3982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252 0.1784 ( 29932 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.8651 -12.8651 -12.8131 -12.8131 -12.7780 -12.7780 -12.7776 -12.7776 -12.1831 -12.1831 -12.1669 -12.1669 -12.1376 -12.1376 -12.1209 -12.1209 -12.1029 -12.1029 -12.0849 -12.0849 -12.0529 -12.0529 -12.0439 -12.0439 -12.0180 -12.0180 -12.0014 -12.0014 -11.9905 -11.9905 -11.9824 -11.9824 -5.1223 -5.1223 -5.1094 -5.1094 -5.1024 -5.1024 -5.0921 -5.0921 -1.9451 -1.9451 -1.8901 -1.8901 -1.8476 -1.8476 -1.8334 -1.8334 -1.7726 -1.7726 -1.7286 -1.7286 -1.7030 -1.7030 -1.6415 -1.6415 -1.6357 -1.6357 -1.5935 -1.5935 -1.5008 -1.5008 -1.4891 -1.4891 -0.4769 -0.4769 -0.4307 -0.4307 -0.3834 -0.3834 -0.2926 -0.2926 -0.2624 -0.2624 -0.1804 -0.1804 -0.0778 -0.0778 -0.0359 -0.0359 0.0384 0.0384 0.0953 0.0953 0.1367 0.1367 0.1771 0.1771 0.2225 0.2225 0.3152 0.3152 0.3443 0.3443 0.4274 0.4274 0.4873 0.4873 0.5297 0.5297 0.5618 0.5618 0.5950 0.5950 0.6233 0.6233 0.6653 0.6653 0.6990 0.6990 0.7287 0.7287 0.7665 0.7665 0.7988 0.7988 0.8270 0.8270 0.8488 0.8488 0.9056 0.9056 0.9338 0.9338 1.0000 1.0000 1.0509 1.0509 4.2922 4.2922 4.3543 4.3543 4.4218 4.4218 4.4496 4.4496 6.6484 6.6484 6.6858 6.6858 6.7377 6.7377 6.7858 6.7858 6.9092 6.9092 6.9620 6.9620 7.0122 7.0122 7.0735 7.0735 7.1883 7.1883 7.2812 7.2812 7.3479 7.3479 7.3938 7.3938 8.5595 8.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2252-0.2787 ( 29949 PWs) bands (ev): -20.2879 -20.2879 -20.2879 -20.2879 -20.2878 -20.2878 -20.2878 -20.2878 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -20.2701 -19.3157 -19.3157 -19.3157 -19.3157 -19.3156 -19.3156 -19.3156 -19.3156 -19.2237 -19.2237 -19.2237 -19.2237 -19.2236 -19.2236 -19.2236 -19.2236 -19.2168 -19.2168 -19.2168 -19.2168 -19.2167 -19.2167 -19.2167 -19.2167 -12.8448 -12.8448 -12.8267 -12.8267 -12.8022 -12.8022 -12.7627 -12.7627 -12.1755 -12.1755 -12.1731 -12.1731 -12.1376 -12.1376 -12.1146 -12.1146 -12.0955 -12.0955 -12.0910 -12.0910 -12.0554 -12.0554 -12.0309 -12.0309 -12.0223 -12.0223 -12.0055 -12.0055 -11.9950 -11.9950 -11.9866 -11.9866 -5.1384 -5.1384 -5.1337 -5.1337 -5.0841 -5.0841 -5.0680 -5.0680 -1.9698 -1.9698 -1.8881 -1.8881 -1.8565 -1.8565 -1.8304 -1.8304 -1.7563 -1.7563 -1.7382 -1.7382 -1.6940 -1.6940 -1.6536 -1.6536 -1.6053 -1.6053 -1.5593 -1.5593 -1.5356 -1.5356 -1.5056 -1.5056 -0.4826 -0.4826 -0.3837 -0.3837 -0.3270 -0.3270 -0.2944 -0.2944 -0.2411 -0.2411 -0.2092 -0.2092 -0.0942 -0.0942 -0.0339 -0.0339 0.0041 0.0041 0.0552 0.0552 0.1265 0.1265 0.1913 0.1913 0.2418 0.2418 0.2921 0.2921 0.3279 0.3279 0.3957 0.3957 0.4652 0.4652 0.5013 0.5013 0.5420 0.5420 0.5957 0.5957 0.6415 0.6415 0.6663 0.6663 0.7108 0.7108 0.7422 0.7422 0.7795 0.7795 0.8055 0.8055 0.8374 0.8374 0.8714 0.8714 0.9150 0.9150 0.9672 0.9672 1.0068 1.0068 1.0458 1.0458 4.2927 4.2927 4.3276 4.3276 4.4227 4.4227 4.4532 4.4532 6.5428 6.5428 6.6415 6.6415 6.7259 6.7259 6.8269 6.8269 6.8938 6.8938 6.9825 6.9825 7.0464 7.0464 7.1170 7.1170 7.1994 7.1994 7.2496 7.2496 7.3734 7.3734 7.4267 7.4267 8.6532 8.6532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4315 ev ! total energy = -1129.82310423 Ry Harris-Foulkes estimate = -1129.82310423 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -553.64786931 Ry hartree contribution = 343.26383175 Ry xc contribution = -331.61868445 Ry ewald contribution = -587.82038221 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SnBr4.save init_run : 5.08s CPU 5.38s WALL ( 1 calls) electrons : 174.76s CPU 179.69s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.66s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 151.22s CPU 155.06s WALL ( 11 calls) sum_band : 21.98s CPU 22.61s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 1.28s CPU 1.76s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.34s WALL ( 230 calls) cegterg : 147.31s CPU 150.96s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.90s WALL ( 110 calls) addusdens : 0.89s CPU 1.32s WALL ( 11 calls) Called by *egterg: h_psi : 102.14s CPU 103.28s WALL ( 392 calls) s_psi : 7.76s CPU 7.77s WALL ( 392 calls) g_psi : 0.25s CPU 0.20s WALL ( 272 calls) cdiaghg : 19.20s CPU 19.27s WALL ( 372 calls) cegterg:over : 8.70s CPU 8.66s WALL ( 272 calls) cegterg:upda : 6.09s CPU 6.15s WALL ( 272 calls) cegterg:last : 2.93s CPU 2.95s WALL ( 110 calls) cdiaghg:chol : 1.00s CPU 1.02s WALL ( 372 calls) cdiaghg:inve : 0.80s CPU 0.77s WALL ( 372 calls) cdiaghg:para : 1.49s CPU 1.54s WALL ( 744 calls) Called by h_psi: h_psi:vloc : 86.86s CPU 87.81s WALL ( 392 calls) h_psi:vnl : 14.68s CPU 14.87s WALL ( 392 calls) add_vuspsi : 6.96s CPU 7.16s WALL ( 392 calls) General routines calbec : 10.55s CPU 10.55s WALL ( 502 calls) fft : 0.41s CPU 0.42s WALL ( 335 calls) ffts : 0.10s CPU 0.07s WALL ( 88 calls) fftw : 98.23s CPU 99.34s WALL ( 274752 calls) interpolate : 0.17s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 49.09s CPU 49.66s WALL ( 275175 calls) PWSCF : 3m10.36s CPU 3m21.61s WALL This run was terminated on: 4:24:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=