Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:46:41 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 171 171 46 4365 4365 626 Max 173 173 48 4366 4366 627 Sum 12361 12361 3389 314311 314311 45135 bravais-lattice index = 14 lattice parameter (alat) = 19.4150 a.u. unit-cell volume = 2226.0025 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 19.415045 celldm(2)= 1.000000 celldm(3)= 0.304166 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.304166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 3.287680 ) 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) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4696686), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.9393371), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.4090057), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.4696686), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.9393371), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 1.4090057), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.4696686), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.9393371), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 1.4090057), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 314311 G-vectors FFT dimensions: ( 125, 125, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.02 Mb ( 1088, 182) NL pseudopotentials 3.29 Mb ( 544, 396) Each V/rho on FFT grid 0.24 Mb ( 15625) Each G-vector array 0.03 Mb ( 4366) G-vector shells 0.02 Mb ( 2059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.09 Mb ( 1088, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.20 Mb ( 396, 2, 182) Arrays for rho mixing 1.91 Mb ( 15625, 8) Initial potential from superposition of free atoms starting charge 151.97062, renormalised to 152.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 18.9 secs per-process dynamical memory: 102.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.91E-05, avg # of iterations = 6.6 total cpu time spent up to now is 119.8 secs total energy = -1688.84955457 Ry Harris-Foulkes estimate = -1688.96511050 Ry estimated scf accuracy < 0.17161335 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 4.9 total cpu time spent up to now is 181.4 secs total energy = -1688.82683535 Ry Harris-Foulkes estimate = -1688.98696253 Ry estimated scf accuracy < 0.37320254 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.9 total cpu time spent up to now is 226.6 secs total energy = -1688.90777609 Ry Harris-Foulkes estimate = -1688.92819582 Ry estimated scf accuracy < 0.05794031 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-05, avg # of iterations = 2.4 total cpu time spent up to now is 266.7 secs total energy = -1688.91686856 Ry Harris-Foulkes estimate = -1688.91722130 Ry estimated scf accuracy < 0.00100002 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 5.3 total cpu time spent up to now is 326.3 secs total energy = -1688.91712476 Ry Harris-Foulkes estimate = -1688.91728263 Ry estimated scf accuracy < 0.00033406 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 365.5 secs total energy = -1688.91718379 Ry Harris-Foulkes estimate = -1688.91719136 Ry estimated scf accuracy < 0.00001613 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.8 total cpu time spent up to now is 414.2 secs total energy = -1688.91717989 Ry Harris-Foulkes estimate = -1688.91720013 Ry estimated scf accuracy < 0.00009386 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.2 total cpu time spent up to now is 457.5 secs total energy = -1688.91719003 Ry Harris-Foulkes estimate = -1688.91719021 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 495.8 secs total energy = -1688.91719012 Ry Harris-Foulkes estimate = -1688.91719013 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 545.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39439 PWs) bands (ev): -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -12.6556 -12.6556 -12.6519 -12.6519 -12.6511 -12.6511 -12.6446 -12.6446 -12.6419 -12.6419 -12.6404 -12.6404 -12.6404 -12.6404 -12.6365 -12.6365 -12.6266 -12.6266 -12.6160 -12.6160 -12.6115 -12.6115 -12.5986 -12.5986 -12.5977 -12.5977 -12.5967 -12.5967 -12.5927 -12.5927 -12.5896 -12.5896 -12.5210 -12.5210 -12.5197 -12.5197 -12.4846 -12.4846 -12.4836 -12.4836 -11.6525 -11.6525 -11.6385 -11.6385 -11.6376 -11.6376 -11.6359 -11.6359 -11.6335 -11.6335 -11.6316 -11.6316 -11.6291 -11.6291 -11.6241 -11.6241 -11.6168 -11.6168 -11.6025 -11.6025 -11.5877 -11.5877 -11.5861 -11.5861 -11.5826 -11.5826 -11.5742 -11.5742 -11.5645 -11.5645 -11.5564 -11.5564 -11.5276 -11.5276 -11.5210 -11.5210 -11.5205 -11.5205 -11.5202 -11.5202 -11.5155 -11.5155 -11.5152 -11.5152 -11.5132 -11.5132 -11.5072 -11.5072 -11.4869 -11.4869 -11.4815 -11.4815 -11.4360 -11.4360 -11.4240 -11.4240 -11.3936 -11.3936 -11.3899 -11.3899 -1.1958 -1.1958 -0.2458 -0.2458 0.0032 0.0032 0.2471 0.2471 0.2522 0.2522 1.3370 1.3370 1.3388 1.3388 1.3592 1.3592 2.8196 2.8196 3.3156 3.3156 5.7122 5.7122 5.8128 5.8128 5.9760 5.9760 6.1585 6.1585 6.4487 6.4487 6.5548 6.5548 6.6628 6.6628 7.5900 7.5900 7.6341 7.6341 7.9002 7.9002 10.9073 10.9073 10.9335 10.9335 10.9471 10.9471 11.0223 11.0223 11.4405 11.4405 12.4286 12.4286 12.4407 12.4407 12.6745 12.6745 13.4162 13.4162 13.6585 13.6585 13.8918 13.8918 14.0537 14.0537 14.5784 14.5784 14.8419 14.8419 15.1394 15.1588 15.1588 15.4098 15.4100 15.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4697 ( 39287 PWs) bands (ev): -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -12.6493 -12.6493 -12.6453 -12.6453 -12.6369 -12.6369 -12.6362 -12.6362 -12.6308 -12.6308 -12.6296 -12.6296 -12.6282 -12.6282 -12.6231 -12.6231 -12.6155 -12.6155 -12.6115 -12.6115 -12.6075 -12.6075 -12.5986 -12.5986 -12.5970 -12.5970 -12.5941 -12.5941 -12.5929 -12.5929 -12.5876 -12.5876 -12.5112 -12.5112 -12.5103 -12.5103 -12.4825 -12.4825 -12.4816 -12.4816 -11.6420 -11.6420 -11.6377 -11.6377 -11.6239 -11.6239 -11.6236 -11.6236 -11.6181 -11.6181 -11.6179 -11.6179 -11.6172 -11.6172 -11.6144 -11.6144 -11.6002 -11.6002 -11.5917 -11.5917 -11.5859 -11.5859 -11.5822 -11.5822 -11.5807 -11.5807 -11.5680 -11.5680 -11.5579 -11.5579 -11.5472 -11.5472 -11.5379 -11.5379 -11.5354 -11.5354 -11.5340 -11.5340 -11.5305 -11.5305 -11.5297 -11.5297 -11.5261 -11.5261 -11.5183 -11.5183 -11.5102 -11.5102 -11.4727 -11.4727 -11.4714 -11.4714 -11.4349 -11.4349 -11.4251 -11.4251 -11.4085 -11.4085 -11.4029 -11.4029 -0.8906 -0.8906 0.0640 0.0640 0.3139 0.3139 0.5543 0.5543 0.5594 0.5594 1.6426 1.6426 1.6443 1.6443 1.6689 1.6689 3.1164 3.1164 3.6228 3.6228 6.0103 6.0103 6.1099 6.1099 6.2574 6.2574 6.4607 6.4607 6.7609 6.7609 6.8775 6.8775 6.9794 6.9794 7.8548 7.8548 7.8942 7.8942 8.1961 8.1961 11.0111 11.0111 11.1864 11.1864 11.2044 11.2044 11.2536 11.2536 11.3884 11.3884 11.5780 11.5780 12.4071 12.4071 12.4812 12.4812 12.7123 12.7123 12.7130 12.7130 12.8136 12.8136 12.8164 12.8164 13.0500 13.0500 13.6596 13.6596 13.6720 13.6720 13.8754 13.8754 13.9895 13.9895 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 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0.0000 0.3333-0.0000 ( 39343 PWs) bands (ev): -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -37.3652 -12.6562 -12.6562 -12.6534 -12.6534 -12.6476 -12.6476 -12.6450 -12.6450 -12.6433 -12.6433 -12.6410 -12.6410 -12.6380 -12.6380 -12.6366 -12.6366 -12.6243 -12.6243 -12.6199 -12.6199 -12.6095 -12.6095 -12.6035 -12.6035 -12.5973 -12.5973 -12.5953 -12.5953 -12.5913 -12.5913 -12.5900 -12.5900 -12.5206 -12.5206 -12.5200 -12.5200 -12.4843 -12.4843 -12.4838 -12.4838 -11.6496 -11.6496 -11.6419 -11.6419 -11.6365 -11.6365 -11.6354 -11.6354 -11.6334 -11.6334 -11.6319 -11.6319 -11.6305 -11.6305 -11.6239 -11.6239 -11.6140 -11.6140 -11.6083 -11.6083 -11.5844 -11.5844 -11.5840 -11.5840 -11.5807 -11.5807 -11.5727 -11.5727 -11.5692 -11.5692 -11.5622 -11.5622 -11.5295 -11.5295 -11.5276 -11.5276 -11.5203 -11.5203 -11.5195 -11.5195 -11.5124 -11.5124 -11.5100 -11.5100 -11.5073 -11.5073 -11.5032 -11.5032 -11.4869 -11.4869 -11.4839 -11.4839 -11.4338 -11.4338 -11.4274 -11.4274 -11.3934 -11.3934 -11.3917 -11.3917 -1.0533 -1.0533 -0.6406 -0.6406 -0.0135 -0.0135 0.1988 0.1988 0.7121 0.7121 0.8499 0.8499 1.4817 1.4817 1.9152 1.9152 2.8914 2.8914 2.9030 2.9030 5.2559 5.2559 5.3668 5.3668 5.8236 5.8236 6.0107 6.0107 6.3993 6.3993 6.7184 6.7184 7.4766 7.4766 7.7660 7.7660 8.7152 8.7152 9.2217 9.2217 9.3154 9.3154 9.3853 9.3853 10.5402 10.5402 11.2969 11.2969 11.5827 11.5827 12.4908 12.4908 12.6703 12.6703 12.9040 12.9040 12.9718 12.9718 13.2486 13.2486 14.0697 14.0697 14.1380 14.1380 14.5422 14.5422 14.6258 14.6258 15.2262 15.2262 15.4035 15.4035 15.5955 15.5955 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 0.9865 0.9865 0.0690 0.0690 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.4697 ( 39323 PWs) bands (ev): -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -12.6477 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2.2249 3.1973 3.1973 3.2083 3.2083 5.5444 5.5444 5.6574 5.6574 6.1264 6.1264 6.3180 6.3180 6.7005 6.7005 7.0002 7.0002 7.7740 7.7740 8.0674 8.0674 9.0027 9.0027 9.5084 9.5084 9.6036 9.6036 9.6690 9.6690 10.8266 10.8266 11.2642 11.2642 11.6212 11.6212 11.7895 11.7895 11.8350 11.8350 12.5211 12.5211 12.5868 12.5868 12.8925 12.8925 13.0448 13.0448 13.1131 13.1131 13.1964 13.1964 13.2817 13.2817 13.3693 13.3693 13.6649 13.6649 13.8128 13.8128 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 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8.3682 8.5031 8.5031 8.8491 8.8491 8.9449 8.9449 9.2826 9.2826 9.5303 9.5303 9.7143 9.7143 10.0574 10.0574 10.2550 10.2550 10.4930 10.4930 10.6070 10.6070 10.7802 10.7802 10.8787 10.8787 11.6073 11.6073 11.6940 11.6940 11.8252 11.8252 12.1955 12.1955 12.5682 12.5682 13.6323 13.6323 13.7429 13.7429 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 0.4528 0.4528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 1.4090 ( 39238 PWs) bands (ev): -37.3606 -37.3606 -37.3605 -37.3605 -37.3605 -37.3605 -37.3605 -37.3605 -12.6467 -12.6467 -12.6405 -12.6405 -12.6293 -12.6293 -12.6250 -12.6250 -12.6211 -12.6211 -12.6179 -12.6179 -12.6093 -12.6093 -12.6059 -12.6059 -12.5864 -12.5864 -12.5844 -12.5844 -12.5833 -12.5833 -12.5827 -12.5827 -12.5801 -12.5801 -12.5789 -12.5789 -12.5767 -12.5767 -12.5752 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10.2430 10.2430 10.9848 10.9848 11.5090 11.5090 11.7100 11.7100 11.8066 11.8066 12.2269 12.2269 12.4176 12.4176 12.6908 12.6908 12.9210 12.9210 12.9484 12.9484 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 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14.9050 14.9425 14.9425 15.1526 15.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4697 ( 39337 PWs) bands (ev): -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -37.3643 -12.6469 -12.6469 -12.6440 -12.6440 -12.6402 -12.6402 -12.6376 -12.6376 -12.6292 -12.6292 -12.6280 -12.6280 -12.6266 -12.6266 -12.6251 -12.6251 -12.6131 -12.6131 -12.6121 -12.6121 -12.6082 -12.6082 -12.6055 -12.6055 -12.5943 -12.5943 -12.5924 -12.5924 -12.5914 -12.5914 -12.5895 -12.5895 -12.5108 -12.5108 -12.5106 -12.5106 -12.4822 -12.4822 -12.4819 -12.4819 -11.6377 -11.6377 -11.6339 -11.6339 -11.6304 -11.6304 -11.6277 -11.6277 -11.6200 -11.6200 -11.6191 -11.6191 -11.6157 -11.6157 -11.6110 -11.6110 -11.5951 -11.5951 -11.5934 -11.5934 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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-11.5329 -11.5329 -11.5314 -11.5314 -11.5291 -11.5291 -11.5229 -11.5229 -11.5205 -11.5205 -11.5182 -11.5182 -11.5115 -11.5115 -11.4432 -11.4432 -11.4424 -11.4424 -11.4285 -11.4285 -11.4258 -11.4258 -11.4155 -11.4155 -11.4142 -11.4142 0.2922 0.2922 0.6522 0.6522 0.7780 0.7780 1.1106 1.1106 2.3547 2.3547 2.6180 2.6180 2.7012 2.7012 3.2159 3.2159 3.6862 3.6862 3.8840 3.8840 6.1860 6.1860 6.3400 6.3400 6.5238 6.5238 7.2130 7.2130 7.8211 7.8211 8.1033 8.1033 8.3886 8.3886 8.4351 8.4351 8.5622 8.5622 8.7691 8.7691 8.8684 8.8684 9.2048 9.2048 9.3888 9.3888 9.9019 9.9019 10.0229 10.0229 10.3747 10.3747 10.5318 10.5318 10.7585 10.7585 11.0807 11.0807 11.3976 11.3976 11.4738 11.4738 11.6038 11.6038 11.7109 11.7109 11.8669 11.8669 12.5283 12.5283 12.7481 12.7481 13.0703 13.0703 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.4090 ( 39223 PWs) bands (ev): -37.3606 -37.3606 -37.3605 -37.3605 -37.3605 -37.3605 -37.3605 -37.3605 -12.6436 -12.6436 -12.6397 -12.6397 -12.6314 -12.6314 -12.6286 -12.6286 -12.6208 -12.6208 -12.6191 -12.6191 -12.6069 -12.6069 -12.6053 -12.6053 -12.5858 -12.5858 -12.5845 -12.5845 -12.5841 -12.5841 -12.5833 -12.5833 -12.5792 -12.5792 -12.5783 -12.5783 -12.5770 -12.5770 -12.5759 -12.5759 -12.5057 -12.5057 -12.5057 -12.5057 -12.4629 -12.4629 -12.4628 -12.4628 -11.6378 -11.6378 -11.6358 -11.6358 -11.6287 -11.6287 -11.6268 -11.6268 -11.6151 -11.6151 -11.6131 -11.6131 -11.6065 -11.6065 -11.6036 -11.6036 -11.5940 -11.5940 -11.5915 -11.5915 -11.5853 -11.5853 -11.5812 -11.5812 -11.5595 -11.5595 -11.5533 -11.5533 -11.5343 -11.5343 -11.5288 -11.5288 -11.5224 -11.5224 -11.5153 -11.5153 -11.5017 -11.5017 -11.4959 -11.4959 -11.4868 -11.4868 -11.4829 -11.4829 -11.4744 -11.4744 -11.4721 -11.4721 -11.4604 -11.4604 -11.4575 -11.4575 -11.4134 -11.4134 -11.4129 -11.4129 -11.3665 -11.3665 -11.3659 -11.3659 1.5574 1.5574 1.9247 1.9247 2.0656 2.0656 2.4098 2.4098 3.7004 3.7004 3.9112 3.9112 4.0617 4.0617 4.5752 4.5752 5.0377 5.0377 5.2764 5.2764 5.5020 5.5020 5.8249 5.8249 5.9369 5.9369 6.2236 6.2236 7.0564 7.0564 7.1404 7.1404 7.3643 7.3643 7.4472 7.4472 7.6025 7.6025 7.6510 7.6510 7.9526 7.9526 8.1807 8.1807 8.5320 8.5320 8.7232 8.7232 9.0342 9.0342 9.7427 9.7427 10.1027 10.1027 10.4529 10.4529 10.6455 10.6455 10.9570 10.9570 12.0747 12.0747 12.1723 12.1723 12.3489 12.3489 12.5873 12.5873 12.6834 12.6834 12.7108 12.7108 13.0193 13.0193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2800 ev ! total energy = -1688.91719013 Ry Harris-Foulkes estimate = -1688.91719013 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.48258415 Ry hartree contribution = 410.74192566 Ry xc contribution = -495.44633449 Ry ewald contribution = -973.72994943 Ry smearing contrib. (-TS) = -0.00024772 Ry convergence has been achieved in 10 iterations Writing output data file Li2Sn5.save init_run : 17.05s CPU 17.31s WALL ( 1 calls) electrons : 520.83s CPU 526.99s WALL ( 1 calls) Called by init_run: wfcinit : 16.24s CPU 16.40s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 450.96s CPU 455.89s WALL ( 11 calls) sum_band : 67.95s CPU 68.72s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.22s CPU 0.23s WALL ( 11 calls) newd : 1.56s CPU 2.07s WALL ( 11 calls) mix_rho : 0.15s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.60s WALL ( 276 calls) cegterg : 441.54s CPU 446.29s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.81s WALL ( 132 calls) addusdens : 0.66s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 340.40s CPU 342.11s WALL ( 619 calls) s_psi : 12.26s CPU 12.26s WALL ( 619 calls) g_psi : 0.26s CPU 0.31s WALL ( 475 calls) cdiaghg : 66.83s CPU 67.02s WALL ( 595 calls) cegterg:over : 14.56s CPU 14.56s WALL ( 475 calls) cegterg:upda : 10.62s CPU 10.57s WALL ( 475 calls) cegterg:last : 4.28s CPU 4.28s WALL ( 132 calls) cdiaghg:chol : 2.46s CPU 2.45s WALL ( 595 calls) cdiaghg:inve : 1.98s CPU 1.97s WALL ( 595 calls) cdiaghg:para : 5.65s CPU 5.65s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 316.03s CPU 317.57s WALL ( 619 calls) h_psi:vnl : 23.54s CPU 23.70s WALL ( 619 calls) add_vuspsi : 10.53s CPU 10.71s WALL ( 619 calls) General routines calbec : 17.93s CPU 17.91s WALL ( 751 calls) fft : 0.70s CPU 0.70s WALL ( 211 calls) fftw : 367.21s CPU 369.14s WALL ( 298736 calls) Parallel routines fft_scatter : 264.27s CPU 265.07s WALL ( 298947 calls) PWSCF : 9m25.18s CPU 9m34.90s WALL This run was terminated on: 5:56:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=