Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:48:25 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 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 109 109 29 4247 4247 589 Max 110 110 30 4250 4250 592 Sum 7915 7915 2121 305967 305967 42487 bravais-lattice index = 14 lattice parameter (alat) = 15.9925 a.u. unit-cell volume = 2167.5308 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 15.992487 celldm(2)= 1.000000 celldm(3)= 0.561276 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.329517 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.329517 0.944150 0.000000 ) a(3) = ( 0.000000 0.000000 0.561276 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.349009 -0.000000 ) b(2) = ( 0.000000 1.059154 -0.000000 ) b(3) = ( 0.000000 0.000000 1.781655 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found 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 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 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 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3563309), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7126619), wk = 0.0444444 k( 4) = ( 0.0000000 0.3530514 -0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3530514 0.3563309), wk = 0.0888889 k( 6) = ( 0.0000000 0.3530514 0.7126619), wk = 0.0888889 k( 7) = ( 0.3333333 0.1163364 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.1163364 0.3563309), wk = 0.0888889 k( 9) = ( 0.3333333 0.1163364 0.7126619), wk = 0.0888889 k( 10) = ( 0.3333333 0.4693878 -0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.4693878 0.3563309), wk = 0.0888889 k( 12) = ( 0.3333333 0.4693878 0.7126619), wk = 0.0888889 k( 13) = ( 0.3333333 -0.2367150 0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.2367150 0.3563309), wk = 0.0888889 k( 15) = ( 0.3333333 -0.2367150 0.7126619), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0888889 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0888889 k( 15) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0888889 Dense grid: 305967 G-vectors FFT dimensions: ( 108, 108, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.90 Mb ( 1058, 118) NL pseudopotentials 2.68 Mb ( 529, 332) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4250) G-vector shells 0.02 Mb ( 2126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.62 Mb ( 1058, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.20 Mb ( 332, 2, 118) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 97.93110, renormalised to 98.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 6.9 total cpu time spent up to now is 83.3 secs total energy = -860.18640336 Ry Harris-Foulkes estimate = -860.25636456 Ry estimated scf accuracy < 0.12166606 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.6 total cpu time spent up to now is 116.4 secs total energy = -860.17520994 Ry Harris-Foulkes estimate = -860.25488439 Ry estimated scf accuracy < 0.16365025 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.1 total cpu time spent up to now is 144.8 secs total energy = -860.21428130 Ry Harris-Foulkes estimate = -860.22945978 Ry estimated scf accuracy < 0.04053005 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 170.7 secs total energy = -860.22030403 Ry Harris-Foulkes estimate = -860.22332744 Ry estimated scf accuracy < 0.00695318 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 3.5 total cpu time spent up to now is 197.8 secs total energy = -860.22182262 Ry Harris-Foulkes estimate = -860.22214663 Ry estimated scf accuracy < 0.00083983 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-07, avg # of iterations = 2.2 total cpu time spent up to now is 221.5 secs total energy = -860.22197458 Ry Harris-Foulkes estimate = -860.22197598 Ry estimated scf accuracy < 0.00000765 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-09, avg # of iterations = 3.1 total cpu time spent up to now is 253.7 secs total energy = -860.22197815 Ry Harris-Foulkes estimate = -860.22197845 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.7 total cpu time spent up to now is 279.9 secs total energy = -860.22197811 Ry Harris-Foulkes estimate = -860.22197841 Ry estimated scf accuracy < 0.00000071 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 303.6 secs total energy = -860.22197826 Ry Harris-Foulkes estimate = -860.22197832 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 2.1 total cpu time spent up to now is 329.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38287 PWs) bands (ev): -42.2069 -42.2069 -41.5482 -41.5482 -41.5454 -41.5454 -41.5414 -41.5414 -41.5407 -41.5407 -41.4938 -41.4938 -41.4869 -41.4869 -41.4847 -41.4847 -41.4259 -41.4259 -41.4229 -41.4229 -41.4191 -41.4191 -41.4160 -41.4160 -41.3620 -41.3620 -41.3618 -41.3618 -16.6623 -16.6623 -16.6245 -16.6245 -16.5916 -16.5916 -16.5821 -16.5821 -16.2468 -16.2468 -16.2462 -16.2462 -16.2381 -16.2381 -16.2379 -16.2379 -15.6501 -15.6501 -15.6149 -15.6149 -15.5544 -15.5544 -15.5521 -15.5521 -15.5423 -15.5423 -15.5328 -15.5328 -15.2149 -15.2149 -15.2141 -15.2141 -15.2049 -15.2049 -15.2048 -15.2048 -15.2006 -15.2006 -15.2002 -15.2002 -3.3137 -3.3137 -2.2317 -2.2317 -2.0969 -2.0969 -1.6020 -1.6020 1.6264 1.6264 1.7626 1.7626 1.8092 1.8092 3.1077 3.1077 3.3721 3.3721 3.6421 3.6421 4.4422 4.4422 4.6567 4.6567 4.7610 4.7610 4.9483 4.9483 5.3544 5.3544 5.9699 5.9699 6.0268 6.0268 6.5628 6.5628 6.6342 6.6342 6.6905 6.6905 6.7722 6.7722 7.0101 7.0101 7.0225 7.0225 7.4395 7.4395 7.5084 7.5085 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 0.9962 0.9962 0.1082 0.1082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563 ( 38275 PWs) bands (ev): -42.2068 -42.2068 -41.5480 -41.5480 -41.5452 -41.5452 -41.5413 -41.5413 -41.5405 -41.5405 -41.4939 -41.4939 -41.4869 -41.4869 -41.4847 -41.4847 -41.4261 -41.4261 -41.4229 -41.4229 -41.4192 -41.4192 -41.4161 -41.4161 -41.3620 -41.3620 -41.3618 -41.3618 -16.6622 -16.6622 -16.6241 -16.6241 -16.5913 -16.5913 -16.5820 -16.5820 -16.2468 -16.2468 -16.2462 -16.2462 -16.2375 -16.2375 -16.2374 -16.2374 -15.6499 -15.6499 -15.6146 -15.6146 -15.5539 -15.5539 -15.5520 -15.5520 -15.5422 -15.5422 -15.5325 -15.5325 -15.2147 -15.2147 -15.2138 -15.2138 -15.2048 -15.2048 -15.2046 -15.2046 -15.2000 -15.2000 -15.1996 -15.1996 -3.2118 -3.2118 -2.1677 -2.1677 -1.9957 -1.9957 -1.4700 -1.4700 1.7515 1.7515 1.9334 1.9334 2.0046 2.0046 2.4828 2.4828 3.0335 3.0335 3.4956 3.4956 3.5957 3.5957 4.0144 4.0144 4.2818 4.2818 4.4360 4.4360 4.4668 4.4668 5.3824 5.3824 6.0871 6.0871 6.2731 6.2731 6.3186 6.3186 6.8967 6.8967 7.2061 7.2061 7.5022 7.5022 7.8609 7.8610 7.8845 7.8845 7.9776 7.9776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7127 ( 38165 PWs) bands (ev): -42.2066 -42.2066 -41.5476 -41.5476 -41.5450 -41.5450 -41.5411 -41.5411 -41.5403 -41.5403 -41.4941 -41.4941 -41.4869 -41.4869 -41.4847 -41.4847 -41.4263 -41.4263 -41.4230 -41.4230 -41.4194 -41.4194 -41.4163 -41.4163 -41.3621 -41.3621 -41.3618 -41.3618 -16.6620 -16.6620 -16.6236 -16.6236 -16.5908 -16.5908 -16.5818 -16.5818 -16.2468 -16.2468 -16.2462 -16.2462 -16.2366 -16.2366 -16.2365 -16.2365 -15.6497 -15.6497 -15.6141 -15.6141 -15.5530 -15.5530 -15.5519 -15.5519 -15.5420 -15.5420 -15.5320 -15.5320 -15.2143 -15.2143 -15.2134 -15.2134 -15.2047 -15.2047 -15.2045 -15.2045 -15.1989 -15.1989 -15.1985 -15.1985 -3.0145 -3.0145 -2.0732 -2.0732 -1.8059 -1.8059 -1.2109 -1.2109 1.6246 1.6246 2.0440 2.0440 2.3707 2.3707 2.4934 2.4934 2.5756 2.5756 2.6675 2.6675 2.7073 2.7073 3.3533 3.3533 3.4436 3.4436 3.6787 3.6787 4.3136 4.3136 4.9443 4.9443 5.5506 5.5506 6.5015 6.5015 6.5135 6.5135 6.8099 6.8099 7.5860 7.5860 7.6183 7.6183 7.7163 7.7163 8.2391 8.2391 8.2805 8.2805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3531-0.0000 ( 38303 PWs) bands (ev): -42.2069 -42.2069 -41.5475 -41.5475 -41.5459 -41.5459 -41.5413 -41.5413 -41.5409 -41.5409 -41.4937 -41.4937 -41.4871 -41.4871 -41.4846 -41.4846 -41.4254 -41.4254 -41.4239 -41.4239 -41.4180 -41.4180 -41.4166 -41.4166 -41.3619 -41.3619 -41.3618 -41.3618 -16.6623 -16.6623 -16.6245 -16.6245 -16.5916 -16.5916 -16.5821 -16.5821 -16.2467 -16.2467 -16.2463 -16.2463 -16.2380 -16.2380 -16.2380 -16.2380 -15.6501 -15.6501 -15.6149 -15.6149 -15.5544 -15.5544 -15.5521 -15.5521 -15.5423 -15.5423 -15.5328 -15.5328 -15.2148 -15.2148 -15.2142 -15.2142 -15.2049 -15.2049 -15.2048 -15.2048 -15.2005 -15.2005 -15.2003 -15.2003 -3.2609 -3.2609 -2.3693 -2.3693 -2.1531 -2.1531 -1.4804 -1.4804 1.5476 1.5476 2.0820 2.0820 2.3437 2.3437 2.6914 2.6914 3.3494 3.3494 3.6251 3.6251 3.8423 3.8423 4.0748 4.0748 4.5861 4.5861 4.6764 4.6764 5.6273 5.6273 5.8040 5.8040 6.3185 6.3185 6.4617 6.4617 6.7524 6.7524 6.9403 6.9403 6.9694 6.9694 7.1021 7.1021 7.7166 7.7166 7.8393 7.8393 7.9157 7.9157 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 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3531 0.3563 ( 38279 PWs) bands (ev): -42.2068 -42.2068 -41.5473 -41.5473 -41.5457 -41.5457 -41.5412 -41.5412 -41.5408 -41.5408 -41.4938 -41.4938 -41.4871 -41.4871 -41.4846 -41.4846 -41.4255 -41.4255 -41.4240 -41.4240 -41.4181 -41.4181 -41.4167 -41.4167 -41.3620 -41.3620 -41.3619 -41.3619 -16.6622 -16.6622 -16.6241 -16.6241 -16.5913 -16.5913 -16.5820 -16.5820 -16.2467 -16.2467 -16.2463 -16.2463 -16.2375 -16.2375 -16.2374 -16.2374 -15.6499 -15.6499 -15.6146 -15.6146 -15.5538 -15.5538 -15.5520 -15.5520 -15.5422 -15.5422 -15.5325 -15.5325 -15.2145 -15.2145 -15.2139 -15.2139 -15.2048 -15.2048 -15.2046 -15.2046 -15.1999 -15.1999 -15.1997 -15.1997 -3.1696 -3.1696 -2.2574 -2.2574 -2.0552 -2.0552 -1.3821 -1.3821 1.7269 1.7269 2.1455 2.1455 2.4129 2.4129 2.5387 2.5387 2.9379 2.9379 3.1623 3.1623 3.4954 3.4954 3.7739 3.7739 3.8688 3.8688 4.2070 4.2070 4.5847 4.5847 5.4025 5.4025 5.9239 5.9239 6.4812 6.4812 6.6628 6.6628 7.4180 7.4180 7.4622 7.4622 7.6869 7.6869 7.8179 7.8179 8.1264 8.1264 8.3608 8.3608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3531 0.7127 ( 38237 PWs) bands (ev): -42.2066 -42.2066 -41.5469 -41.5469 -41.5455 -41.5455 -41.5410 -41.5410 -41.5406 -41.5406 -41.4939 -41.4939 -41.4870 -41.4870 -41.4846 -41.4846 -41.4258 -41.4258 -41.4242 -41.4242 -41.4183 -41.4183 -41.4168 -41.4168 -41.3621 -41.3621 -41.3619 -41.3619 -16.6620 -16.6620 -16.6236 -16.6236 -16.5908 -16.5908 -16.5818 -16.5818 -16.2467 -16.2467 -16.2463 -16.2463 -16.2366 -16.2366 -16.2365 -16.2365 -15.6497 -15.6497 -15.6141 -15.6141 -15.5530 -15.5530 -15.5519 -15.5519 -15.5420 -15.5420 -15.5320 -15.5320 -15.2142 -15.2142 -15.2135 -15.2135 -15.2047 -15.2047 -15.2045 -15.2045 -15.1988 -15.1988 -15.1986 -15.1986 -3.0000 -3.0000 -2.0438 -2.0438 -1.8696 -1.8696 -1.2194 -1.2194 1.7517 1.7517 1.9036 1.9036 2.2086 2.2086 2.3853 2.3853 2.6775 2.6775 2.8556 2.8556 3.0402 3.0402 3.3321 3.3321 3.6343 3.6343 3.7289 3.7289 3.9298 3.9298 4.7064 4.7064 5.5925 5.5925 6.0590 6.0590 6.2260 6.2260 7.3366 7.3366 7.4761 7.4761 7.6956 7.6956 7.8772 7.8772 8.1283 8.1283 8.4903 8.4903 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 0.8706 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1163-0.0000 ( 38303 PWs) bands (ev): -42.2069 -42.2069 -41.5475 -41.5475 -41.5459 -41.5459 -41.5413 -41.5413 -41.5409 -41.5409 -41.4937 -41.4937 -41.4871 -41.4871 -41.4846 -41.4846 -41.4254 -41.4254 -41.4239 -41.4239 -41.4180 -41.4180 -41.4166 -41.4166 -41.3619 -41.3619 -41.3618 -41.3618 -16.6623 -16.6623 -16.6245 -16.6245 -16.5916 -16.5916 -16.5821 -16.5821 -16.2467 -16.2467 -16.2463 -16.2463 -16.2380 -16.2380 -16.2380 -16.2380 -15.6501 -15.6501 -15.6149 -15.6149 -15.5544 -15.5544 -15.5521 -15.5521 -15.5423 -15.5423 -15.5328 -15.5328 -15.2148 -15.2148 -15.2142 -15.2142 -15.2049 -15.2049 -15.2048 -15.2048 -15.2005 -15.2005 -15.2003 -15.2003 -3.2609 -3.2609 -2.3693 -2.3693 -2.1531 -2.1531 -1.4803 -1.4803 1.5476 1.5476 2.0820 2.0820 2.3438 2.3438 2.6914 2.6914 3.3494 3.3494 3.6251 3.6251 3.8423 3.8423 4.0748 4.0748 4.5861 4.5861 4.6764 4.6764 5.6273 5.6273 5.8040 5.8040 6.3185 6.3185 6.4617 6.4617 6.7524 6.7524 6.9403 6.9403 6.9694 6.9694 7.1021 7.1021 7.7166 7.7166 7.8393 7.8393 7.9157 7.9157 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 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1163 0.3563 ( 38279 PWs) bands (ev): -42.2068 -42.2068 -41.5473 -41.5473 -41.5457 -41.5457 -41.5412 -41.5412 -41.5408 -41.5408 -41.4938 -41.4938 -41.4871 -41.4871 -41.4846 -41.4846 -41.4255 -41.4255 -41.4240 -41.4240 -41.4181 -41.4181 -41.4167 -41.4167 -41.3620 -41.3620 -41.3619 -41.3619 -16.6622 -16.6622 -16.6241 -16.6241 -16.5913 -16.5913 -16.5820 -16.5820 -16.2467 -16.2467 -16.2463 -16.2463 -16.2375 -16.2375 -16.2374 -16.2374 -15.6499 -15.6499 -15.6146 -15.6146 -15.5538 -15.5538 -15.5520 -15.5520 -15.5422 -15.5422 -15.5325 -15.5325 -15.2145 -15.2145 -15.2139 -15.2139 -15.2048 -15.2048 -15.2046 -15.2046 -15.1999 -15.1999 -15.1997 -15.1997 -3.1696 -3.1696 -2.2574 -2.2574 -2.0552 -2.0552 -1.3821 -1.3821 1.7269 1.7269 2.1455 2.1455 2.4129 2.4129 2.5387 2.5387 2.9379 2.9379 3.1623 3.1623 3.4954 3.4954 3.7739 3.7739 3.8688 3.8688 4.2070 4.2070 4.5847 4.5847 5.4025 5.4025 5.9239 5.9239 6.4812 6.4812 6.6628 6.6628 7.4180 7.4180 7.4622 7.4622 7.6869 7.6869 7.8179 7.8179 8.1264 8.1264 8.3607 8.3608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1163 0.7127 ( 38237 PWs) bands (ev): -42.2066 -42.2066 -41.5469 -41.5469 -41.5455 -41.5455 -41.5410 -41.5410 -41.5406 -41.5406 -41.4939 -41.4939 -41.4870 -41.4870 -41.4846 -41.4846 -41.4257 -41.4257 -41.4242 -41.4242 -41.4183 -41.4183 -41.4168 -41.4168 -41.3621 -41.3621 -41.3619 -41.3619 -16.6620 -16.6620 -16.6236 -16.6236 -16.5908 -16.5908 -16.5818 -16.5818 -16.2467 -16.2467 -16.2463 -16.2463 -16.2366 -16.2366 -16.2365 -16.2365 -15.6497 -15.6497 -15.6141 -15.6141 -15.5530 -15.5530 -15.5519 -15.5519 -15.5420 -15.5420 -15.5320 -15.5320 -15.2142 -15.2142 -15.2135 -15.2135 -15.2047 -15.2047 -15.2045 -15.2045 -15.1988 -15.1988 -15.1986 -15.1986 -3.0000 -3.0000 -2.0438 -2.0438 -1.8696 -1.8696 -1.2194 -1.2194 1.7517 1.7517 1.9036 1.9036 2.2086 2.2086 2.3853 2.3853 2.6775 2.6775 2.8555 2.8555 3.0402 3.0402 3.3321 3.3321 3.6343 3.6343 3.7289 3.7289 3.9298 3.9298 4.7064 4.7064 5.5925 5.5925 6.0590 6.0590 6.2260 6.2260 7.3366 7.3366 7.4761 7.4761 7.6956 7.6956 7.8772 7.8772 8.1283 8.1283 8.4903 8.4903 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 0.8706 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4694-0.0000 ( 38284 PWs) bands (ev): -42.2069 -42.2069 -41.5469 -41.5469 -41.5458 -41.5458 -41.5426 -41.5426 -41.5403 -41.5403 -41.4937 -41.4937 -41.4870 -41.4870 -41.4847 -41.4847 -41.4255 -41.4255 -41.4238 -41.4238 -41.4180 -41.4180 -41.4166 -41.4166 -41.3619 -41.3619 -41.3618 -41.3618 -16.6623 -16.6623 -16.6245 -16.6245 -16.5916 -16.5916 -16.5821 -16.5821 -16.2465 -16.2465 -16.2464 -16.2464 -16.2380 -16.2380 -16.2380 -16.2380 -15.6501 -15.6501 -15.6149 -15.6149 -15.5544 -15.5544 -15.5521 -15.5521 -15.5423 -15.5423 -15.5328 -15.5328 -15.2146 -15.2146 -15.2143 -15.2143 -15.2050 -15.2050 -15.2048 -15.2048 -15.2004 -15.2004 -15.2003 -15.2003 -3.2275 -3.2275 -2.3507 -2.3507 -2.2577 -2.2577 -1.4776 -1.4776 1.8358 1.8358 1.9386 1.9386 2.6680 2.6680 3.1635 3.1635 3.1982 3.1982 3.6006 3.6006 3.6992 3.6992 3.8282 3.8282 3.9525 3.9525 4.1645 4.1645 5.5769 5.5769 5.6405 5.6405 6.4280 6.4280 6.5879 6.5879 6.6727 6.6727 7.0782 7.0782 7.2092 7.2092 7.3853 7.3853 7.6613 7.6613 7.8544 7.8544 7.9369 7.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4694 0.3563 ( 38287 PWs) bands (ev): -42.2068 -42.2068 -41.5468 -41.5468 -41.5456 -41.5456 -41.5425 -41.5425 -41.5402 -41.5402 -41.4938 -41.4938 -41.4870 -41.4870 -41.4847 -41.4847 -41.4256 -41.4256 -41.4239 -41.4239 -41.4181 -41.4181 -41.4167 -41.4167 -41.3620 -41.3620 -41.3619 -41.3619 -16.6622 -16.6622 -16.6241 -16.6241 -16.5913 -16.5913 -16.5820 -16.5820 -16.2466 -16.2466 -16.2464 -16.2464 -16.2375 -16.2375 -16.2374 -16.2374 -15.6499 -15.6499 -15.6146 -15.6146 -15.5538 -15.5538 -15.5520 -15.5520 -15.5422 -15.5422 -15.5325 -15.5325 -15.2144 -15.2144 -15.2140 -15.2140 -15.2049 -15.2049 -15.2046 -15.2046 -15.1999 -15.1999 -15.1998 -15.1998 -3.1439 -3.1439 -2.2273 -2.2273 -2.1512 -2.1512 -1.3804 -1.3804 1.8779 1.8779 2.0625 2.0625 2.6230 2.6230 2.9968 2.9968 3.0194 3.0194 3.1038 3.1038 3.2117 3.2117 3.4448 3.4448 3.8535 3.8535 3.9025 3.9025 4.3689 4.3689 5.4884 5.4884 5.9658 5.9658 6.2556 6.2556 6.8110 6.8110 7.5287 7.5287 7.5667 7.5667 7.9733 7.9733 8.1597 8.1597 8.2310 8.2310 8.3114 8.3114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4694 0.7127 ( 38268 PWs) bands (ev): -42.2066 -42.2066 -41.5465 -41.5465 -41.5453 -41.5453 -41.5423 -41.5423 -41.5400 -41.5400 -41.4939 -41.4939 -41.4870 -41.4870 -41.4846 -41.4846 -41.4259 -41.4259 -41.4241 -41.4241 -41.4183 -41.4183 -41.4168 -41.4168 -41.3621 -41.3621 -41.3619 -41.3619 -16.6620 -16.6620 -16.6236 -16.6236 -16.5908 -16.5908 -16.5818 -16.5818 -16.2466 -16.2466 -16.2464 -16.2464 -16.2366 -16.2366 -16.2365 -16.2365 -15.6497 -15.6497 -15.6141 -15.6141 -15.5530 -15.5530 -15.5519 -15.5519 -15.5420 -15.5420 -15.5320 -15.5320 -15.2140 -15.2140 -15.2137 -15.2137 -15.2047 -15.2047 -15.2045 -15.2045 -15.1987 -15.1987 -15.1986 -15.1986 -2.9918 -2.9918 -1.9776 -1.9776 -1.9485 -1.9485 -1.2243 -1.2243 1.5920 1.5920 1.8776 1.8776 2.0877 2.0877 2.5548 2.5548 2.6992 2.6992 2.9351 2.9351 3.2541 3.2541 3.5341 3.5341 3.6367 3.6367 3.7180 3.7180 3.9364 3.9364 4.6388 4.6388 5.6534 5.6534 5.6869 5.6869 6.6714 6.6714 6.8602 6.8602 7.1123 7.1123 7.4399 7.4399 7.8244 7.8244 7.8716 7.8716 8.1390 8.1390 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2367 0.0000 ( 38256 PWs) bands (ev): -42.2069 -42.2069 -41.5467 -41.5467 -41.5462 -41.5462 -41.5423 -41.5423 -41.5404 -41.5404 -41.4938 -41.4938 -41.4869 -41.4869 -41.4848 -41.4848 -41.4260 -41.4260 -41.4227 -41.4227 -41.4191 -41.4191 -41.4160 -41.4160 -41.3620 -41.3620 -41.3618 -41.3618 -16.6623 -16.6623 -16.6245 -16.6245 -16.5916 -16.5916 -16.5821 -16.5821 -16.2466 -16.2466 -16.2463 -16.2463 -16.2381 -16.2381 -16.2379 -16.2379 -15.6501 -15.6501 -15.6149 -15.6149 -15.5544 -15.5544 -15.5521 -15.5521 -15.5423 -15.5423 -15.5328 -15.5328 -15.2147 -15.2147 -15.2143 -15.2143 -15.2050 -15.2050 -15.2048 -15.2048 -15.2005 -15.2005 -15.2002 -15.2002 -3.2531 -3.2531 -2.2953 -2.2953 -2.1733 -2.1733 -1.6276 -1.6276 1.6695 1.6695 2.1741 2.1741 2.5039 2.5039 3.0976 3.0976 3.3993 3.3993 3.5180 3.5180 3.7571 3.7571 4.2386 4.2386 4.3038 4.3038 4.4092 4.4092 5.1123 5.1123 5.1488 5.1488 5.5557 5.5557 6.2650 6.2650 6.9778 6.9778 7.0022 7.0022 7.0840 7.0840 7.2684 7.2684 7.7958 7.7958 8.1296 8.1296 8.1785 8.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2367 0.3563 ( 38273 PWs) bands (ev): -42.2068 -42.2068 -41.5465 -41.5465 -41.5461 -41.5461 -41.5421 -41.5421 -41.5404 -41.5404 -41.4939 -41.4939 -41.4868 -41.4868 -41.4848 -41.4848 -41.4262 -41.4262 -41.4228 -41.4228 -41.4192 -41.4192 -41.4161 -41.4161 -41.3620 -41.3620 -41.3618 -41.3618 -16.6622 -16.6622 -16.6241 -16.6241 -16.5913 -16.5913 -16.5820 -16.5820 -16.2467 -16.2467 -16.2463 -16.2463 -16.2375 -16.2375 -16.2374 -16.2374 -15.6499 -15.6499 -15.6146 -15.6146 -15.5539 -15.5539 -15.5520 -15.5520 -15.5422 -15.5422 -15.5325 -15.5325 -15.2145 -15.2145 -15.2140 -15.2140 -15.2049 -15.2049 -15.2046 -15.2046 -15.2000 -15.2000 -15.1996 -15.1996 -3.1636 -3.1636 -2.2002 -2.2002 -2.0697 -2.0697 -1.4937 -1.4937 1.7825 1.7825 2.2822 2.2822 2.3146 2.3146 2.6463 2.6463 3.2814 3.2814 3.3247 3.3247 3.4744 3.4744 3.6709 3.6709 3.8235 3.8235 4.1254 4.1254 4.2630 4.2630 5.1186 5.1186 5.5132 5.5132 6.4287 6.4287 6.7680 6.7680 6.9980 6.9980 7.4768 7.4768 7.7573 7.7573 8.2830 8.2830 8.3959 8.3959 8.5003 8.5005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2367 0.7127 ( 38268 PWs) bands (ev): -42.2066 -42.2066 -41.5462 -41.5462 -41.5458 -41.5458 -41.5419 -41.5419 -41.5402 -41.5402 -41.4940 -41.4940 -41.4868 -41.4868 -41.4848 -41.4848 -41.4265 -41.4265 -41.4229 -41.4229 -41.4195 -41.4195 -41.4163 -41.4163 -41.3622 -41.3622 -41.3618 -41.3618 -16.6620 -16.6620 -16.6236 -16.6236 -16.5908 -16.5908 -16.5818 -16.5818 -16.2467 -16.2467 -16.2463 -16.2463 -16.2366 -16.2366 -16.2365 -16.2365 -15.6497 -15.6497 -15.6141 -15.6141 -15.5530 -15.5530 -15.5519 -15.5519 -15.5420 -15.5420 -15.5320 -15.5320 -15.2141 -15.2141 -15.2136 -15.2136 -15.2047 -15.2047 -15.2045 -15.2045 -15.1988 -15.1988 -15.1985 -15.1985 -2.9982 -2.9982 -2.0256 -2.0256 -1.8737 -1.8737 -1.2287 -1.2287 1.6376 1.6376 1.7282 1.7282 2.0619 2.0619 2.2470 2.2470 2.7336 2.7336 3.1312 3.1312 3.2930 3.2930 3.4778 3.4778 3.8157 3.8157 3.8847 3.8847 4.0791 4.0791 5.1904 5.1904 5.4399 5.4399 5.6201 5.6201 5.9773 5.9773 6.6604 6.6604 6.9262 6.9262 7.4045 7.4045 7.9390 7.9390 8.1101 8.1101 8.2966 8.2996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7323 ev ! total energy = -860.22197829 Ry Harris-Foulkes estimate = -860.22197829 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -447.15757960 Ry hartree contribution = 245.45959802 Ry xc contribution = -243.39036260 Ry ewald contribution = -415.13346448 Ry smearing contrib. (-TS) = -0.00016963 Ry convergence has been achieved in 10 iterations Writing output data file Li7Sn2.save init_run : 15.05s CPU 15.29s WALL ( 1 calls) electrons : 309.96s CPU 312.88s WALL ( 1 calls) Called by init_run: wfcinit : 14.46s CPU 14.58s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 268.10s CPU 270.00s WALL ( 11 calls) sum_band : 40.48s CPU 41.07s WALL ( 11 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.28s CPU 0.28s WALL ( 11 calls) newd : 1.08s CPU 1.53s WALL ( 11 calls) mix_rho : 0.14s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.63s WALL ( 345 calls) cegterg : 260.52s CPU 262.33s WALL ( 165 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.11s WALL ( 165 calls) addusdens : 0.72s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 197.85s CPU 199.07s WALL ( 756 calls) s_psi : 6.52s CPU 6.49s WALL ( 756 calls) g_psi : 0.22s CPU 0.20s WALL ( 576 calls) cdiaghg : 44.87s CPU 44.99s WALL ( 726 calls) cegterg:over : 9.50s CPU 9.49s WALL ( 576 calls) cegterg:upda : 6.42s CPU 6.46s WALL ( 576 calls) cegterg:last : 2.76s CPU 2.74s WALL ( 165 calls) cdiaghg:chol : 1.80s CPU 1.73s WALL ( 726 calls) cdiaghg:inve : 1.18s CPU 1.26s WALL ( 726 calls) cdiaghg:para : 4.12s CPU 4.22s WALL ( 1452 calls) Called by h_psi: h_psi:vloc : 181.19s CPU 182.36s WALL ( 756 calls) h_psi:vnl : 16.07s CPU 16.06s WALL ( 756 calls) add_vuspsi : 6.96s CPU 6.99s WALL ( 756 calls) General routines calbec : 12.29s CPU 12.26s WALL ( 921 calls) fft : 0.54s CPU 0.55s WALL ( 211 calls) fftw : 210.74s CPU 212.13s WALL ( 244428 calls) Parallel routines fft_scatter : 159.25s CPU 161.08s WALL ( 244639 calls) PWSCF : 5m50.67s CPU 5m56.50s WALL This run was terminated on: 5:54:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=