Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:25 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 56 35 9 3782 1888 267 Max 57 36 10 3787 1916 274 Sum 4085 2581 705 272509 136983 19501 bravais-lattice index = 14 lattice parameter (alat) = 8.5605 a.u. unit-cell volume = 1848.4391 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 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)= 8.560459 celldm(2)= 1.650331 celldm(3)= 1.785430 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 1.650331 0.000000 ) a(3) = ( 0.000000 0.000000 1.785430 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.605939 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560089 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8251656 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8927152 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8251656 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8927152 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8251656 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8927152 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8251656 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8927152 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1866963), wk = 0.0444444 k( 3) = ( 0.0000000 0.2019797 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2019797 0.1866963), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1866963), wk = 0.0888889 k( 7) = ( 0.2000000 0.2019797 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2019797 0.1866963), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1866963), wk = 0.0888889 k( 11) = ( 0.4000000 0.2019797 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2019797 0.1866963), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 272509 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 136983 G-vectors FFT dimensions: ( 45, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 484, 164) NL pseudopotentials 1.21 Mb ( 242, 328) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3784) G-vector shells 0.01 Mb ( 1920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.84 Mb ( 484, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.64 Mb ( 328, 2, 164) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 135.97002, renormalised to 136.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 4.9 total cpu time spent up to now is 32.9 secs total energy = -1381.42444472 Ry Harris-Foulkes estimate = -1381.82936355 Ry estimated scf accuracy < 0.57792911 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 4.2 total cpu time spent up to now is 46.7 secs total energy = -1381.53381109 Ry Harris-Foulkes estimate = -1381.91177334 Ry estimated scf accuracy < 0.74494928 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.1 secs total energy = -1381.68069723 Ry Harris-Foulkes estimate = -1381.68153345 Ry estimated scf accuracy < 0.00353514 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.9 total cpu time spent up to now is 78.0 secs total energy = -1381.68724273 Ry Harris-Foulkes estimate = -1381.68823679 Ry estimated scf accuracy < 0.00239835 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 2.0 total cpu time spent up to now is 87.9 secs total energy = -1381.68736263 Ry Harris-Foulkes estimate = -1381.68748364 Ry estimated scf accuracy < 0.00036807 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 3.1 total cpu time spent up to now is 99.5 secs total energy = -1381.68739894 Ry Harris-Foulkes estimate = -1381.68743166 Ry estimated scf accuracy < 0.00006186 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 3.1 total cpu time spent up to now is 111.1 secs total energy = -1381.68741278 Ry Harris-Foulkes estimate = -1381.68741360 Ry estimated scf accuracy < 0.00000186 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 124.8 secs total energy = -1381.68741358 Ry Harris-Foulkes estimate = -1381.68741362 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 136.3 secs total energy = -1381.68741360 Ry Harris-Foulkes estimate = -1381.68741361 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 149.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17089 PWs) bands (ev): -42.8672 -42.8672 -42.8670 -42.8670 -42.8656 -42.8656 -42.8653 -42.8653 -14.9295 -14.9295 -14.9272 -14.9272 -14.9190 -14.9190 -14.9158 -14.9158 -14.7600 -14.7600 -14.7589 -14.7589 -14.7474 -14.7474 -14.7435 -14.7435 -14.7394 -14.7394 -14.7337 -14.7337 -14.7328 -14.7328 -14.7299 -14.7299 -12.6824 -12.6824 -12.6800 -12.6800 -12.6668 -12.6668 -12.6630 -12.6630 -12.6504 -12.6504 -12.6460 -12.6460 -12.6450 -12.6450 -12.6435 -12.6435 -11.6604 -11.6604 -11.6601 -11.6601 -11.6598 -11.6598 -11.6535 -11.6535 -11.6228 -11.6228 -11.6223 -11.6223 -11.6145 -11.6145 -11.6106 -11.6106 -11.6088 -11.6088 -11.6038 -11.6038 -11.5973 -11.5973 -11.5939 -11.5939 -0.5732 -0.5732 0.4601 0.4601 1.3174 1.3174 1.9584 1.9584 3.3919 3.3919 3.4426 3.4426 3.4610 3.4610 3.6220 3.6220 3.7329 3.7329 3.8565 3.8565 3.9716 3.9716 4.2746 4.2746 4.3626 4.3626 4.3975 4.3975 4.6045 4.6045 4.6479 4.6479 4.8512 4.8512 5.1708 5.1708 5.2734 5.2734 5.3395 5.3395 5.3842 5.3842 5.4162 5.4162 5.4510 5.4510 5.6019 5.6019 5.9320 5.9320 6.3993 6.3993 6.5334 6.5334 7.7595 7.7595 7.7792 7.7792 8.2572 8.2572 10.2680 10.2680 10.2701 10.2701 10.7131 10.7131 10.7877 10.7877 10.8258 10.8258 11.8500 11.8500 11.9685 11.9685 12.6851 12.6851 12.8415 12.8415 13.2224 13.2224 13.3285 13.3285 13.4335 13.4335 14.0478 14.0478 14.8577 14.8577 14.8598 14.8598 14.9683 14.9683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1867 ( 17134 PWs) bands (ev): -42.8672 -42.8672 -42.8671 -42.8671 -42.8655 -42.8655 -42.8654 -42.8654 -14.9292 -14.9292 -14.9280 -14.9280 -14.9181 -14.9181 -14.9165 -14.9165 -14.7599 -14.7599 -14.7592 -14.7592 -14.7466 -14.7466 -14.7448 -14.7448 -14.7380 -14.7380 -14.7356 -14.7356 -14.7314 -14.7314 -14.7303 -14.7303 -12.6819 -12.6819 -12.6806 -12.6806 -12.6659 -12.6659 -12.6639 -12.6639 -12.6492 -12.6492 -12.6465 -12.6465 -12.6454 -12.6454 -12.6441 -12.6441 -11.6608 -11.6608 -11.6604 -11.6604 -11.6580 -11.6580 -11.6550 -11.6550 -11.6225 -11.6225 -11.6223 -11.6223 -11.6140 -11.6140 -11.6121 -11.6121 -11.6073 -11.6073 -11.6049 -11.6049 -11.5965 -11.5965 -11.5948 -11.5948 -0.3754 -0.3754 0.1187 0.1187 1.4881 1.4881 1.8338 1.8338 3.4238 3.4238 3.4490 3.4490 3.4809 3.4809 3.6281 3.6281 3.7386 3.7386 3.8236 3.8236 4.1438 4.1438 4.1967 4.1967 4.2746 4.2746 4.5040 4.5040 4.6320 4.6320 4.6398 4.6398 4.8624 4.8624 5.0685 5.0685 5.2182 5.2182 5.2752 5.2752 5.3277 5.3277 5.3491 5.3491 5.4852 5.4852 5.5602 5.5602 5.8211 5.8211 6.4186 6.4186 7.3027 7.3027 7.5343 7.5343 8.6462 8.6462 8.8356 8.8356 9.5113 9.5113 9.5422 9.5422 9.8294 9.8294 10.6061 10.6061 10.8411 10.8411 11.4986 11.4986 11.8244 11.8244 12.2847 12.2847 13.1868 13.1868 13.3438 13.3438 13.5252 13.5252 13.7711 13.7711 14.0649 14.0649 14.3533 14.3533 15.0127 15.0127 15.1923 15.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2020-0.0000 ( 17097 PWs) bands (ev): -42.8672 -42.8672 -42.8671 -42.8671 -42.8655 -42.8655 -42.8654 -42.8654 -14.9289 -14.9289 -14.9278 -14.9278 -14.9182 -14.9182 -14.9166 -14.9166 -14.7597 -14.7597 -14.7591 -14.7591 -14.7463 -14.7463 -14.7444 -14.7444 -14.7379 -14.7379 -14.7352 -14.7352 -14.7322 -14.7322 -14.7308 -14.7308 -12.6820 -12.6820 -12.6809 -12.6809 -12.6655 -12.6655 -12.6636 -12.6636 -12.6496 -12.6496 -12.6477 -12.6477 -12.6443 -12.6443 -12.6437 -12.6437 -11.6604 -11.6604 -11.6601 -11.6601 -11.6585 -11.6585 -11.6552 -11.6552 -11.6224 -11.6224 -11.6222 -11.6222 -11.6143 -11.6143 -11.6127 -11.6127 -11.6066 -11.6066 -11.6044 -11.6044 -11.5963 -11.5963 -11.5947 -11.5947 -0.3681 -0.3681 0.1243 0.1243 1.5610 1.5610 1.8774 1.8774 3.3758 3.3758 3.3979 3.3979 3.5476 3.5476 3.6165 3.6165 3.6918 3.6918 3.8243 3.8243 3.9719 3.9719 4.1280 4.1280 4.2402 4.2402 4.4263 4.4263 4.5581 4.5581 4.6030 4.6030 4.9788 4.9788 5.0994 5.0994 5.1913 5.1913 5.2688 5.2688 5.3788 5.3788 5.3956 5.3956 5.4482 5.4482 5.6267 5.6267 5.7099 5.7099 5.8792 5.8792 7.6950 7.6950 8.4361 8.4361 8.6200 8.6200 8.9366 8.9366 9.3456 9.3456 10.1624 10.1624 10.4401 10.4401 10.4882 10.4882 11.3112 11.3112 11.5313 11.5313 11.8877 11.8877 11.9859 11.9859 12.3429 12.3429 12.3753 12.3753 13.0430 13.0430 13.3486 13.3486 13.5285 13.5285 14.2367 14.2367 14.3366 14.3366 14.5752 14.5752 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 0.1737 0.1737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2020 0.1867 ( 17115 PWs) bands (ev): -42.8672 -42.8672 -42.8671 -42.8671 -42.8655 -42.8655 -42.8654 -42.8654 -14.9287 -14.9287 -14.9281 -14.9281 -14.9178 -14.9178 -14.9170 -14.9170 -14.7596 -14.7596 -14.7593 -14.7593 -14.7459 -14.7459 -14.7449 -14.7449 -14.7373 -14.7373 -14.7360 -14.7360 -14.7316 -14.7316 -14.7310 -14.7310 -12.6816 -12.6816 -12.6810 -12.6810 -12.6651 -12.6651 -12.6642 -12.6642 -12.6487 -12.6487 -12.6476 -12.6476 -12.6448 -12.6448 -12.6443 -12.6443 -11.6603 -11.6603 -11.6601 -11.6601 -11.6577 -11.6577 -11.6560 -11.6560 -11.6224 -11.6224 -11.6223 -11.6223 -11.6137 -11.6137 -11.6128 -11.6128 -11.6064 -11.6064 -11.6053 -11.6053 -11.5959 -11.5959 -11.5951 -11.5951 -0.2219 -0.2219 0.0437 0.0437 1.4813 1.4813 1.6880 1.6880 3.4161 3.4161 3.4364 3.4364 3.4784 3.4784 3.5611 3.5611 3.7472 3.7472 3.8193 3.8193 3.9286 3.9286 3.9696 3.9696 4.4447 4.4447 4.5307 4.5307 4.5884 4.5884 4.6331 4.6331 4.9796 4.9796 5.0551 5.0551 5.1637 5.1637 5.1826 5.1826 5.3489 5.3489 5.3765 5.3765 5.4364 5.4364 5.5253 5.5253 6.1566 6.1566 6.8600 6.8600 7.2927 7.2927 8.0648 8.0648 8.7158 8.7158 8.9275 8.9275 9.1514 9.1514 9.4488 9.4488 10.4437 10.4437 10.6680 10.6680 10.9132 10.9132 11.1550 11.1550 11.3454 11.3454 11.7264 11.7264 12.4705 12.4705 13.1212 13.1212 13.2444 13.2444 13.5143 13.5143 14.1630 14.1630 14.3578 14.3578 14.6706 14.6706 15.0489 15.0489 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 17102 PWs) bands (ev): -42.8671 -42.8671 -42.8668 -42.8668 -42.8657 -42.8657 -42.8655 -42.8655 -14.9288 -14.9288 -14.9265 -14.9265 -14.9203 -14.9203 -14.9172 -14.9172 -14.7591 -14.7591 -14.7582 -14.7582 -14.7486 -14.7486 -14.7465 -14.7465 -14.7377 -14.7377 -14.7349 -14.7349 -14.7320 -14.7320 -14.7306 -14.7306 -12.6806 -12.6806 -12.6787 -12.6787 -12.6681 -12.6681 -12.6652 -12.6652 -12.6489 -12.6489 -12.6460 -12.6460 -12.6455 -12.6455 -12.6432 -12.6432 -11.6601 -11.6601 -11.6580 -11.6580 -11.6550 -11.6550 -11.6505 -11.6505 -11.6269 -11.6269 -11.6258 -11.6258 -11.6176 -11.6176 -11.6150 -11.6150 -11.6053 -11.6053 -11.6016 -11.6016 -11.5969 -11.5969 -11.5945 -11.5945 -0.3101 -0.3101 0.6773 0.6773 1.4518 1.4518 1.8094 1.8094 3.3375 3.3375 3.4797 3.4797 3.5511 3.5511 3.7457 3.7457 3.7845 3.7845 3.8766 3.8766 3.9518 3.9518 4.2591 4.2591 4.3650 4.3650 4.4405 4.4405 4.6767 4.6767 4.7175 4.7175 4.9417 4.9417 5.1672 5.1672 5.2099 5.2099 5.2824 5.2824 5.3200 5.3200 5.3802 5.3802 5.4693 5.4693 5.5994 5.5994 6.0834 6.0834 6.4665 6.4665 6.9033 6.9033 6.9790 6.9790 7.2122 7.2122 7.9366 7.9366 8.9212 8.9212 9.1970 9.1970 9.6210 9.6210 10.1859 10.1859 11.1745 11.1745 11.7447 11.7447 12.1849 12.1849 12.5723 12.5723 13.1182 13.1182 13.2640 13.2640 13.7376 13.7376 13.8757 13.8757 13.9627 13.9627 14.6147 14.6147 15.0783 15.0783 15.1113 15.1113 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1867 ( 17151 PWs) bands (ev): -42.8670 -42.8670 -42.8669 -42.8669 -42.8657 -42.8657 -42.8655 -42.8655 -14.9284 -14.9284 -14.9273 -14.9273 -14.9194 -14.9194 -14.9179 -14.9179 -14.7590 -14.7590 -14.7585 -14.7585 -14.7481 -14.7481 -14.7470 -14.7470 -14.7371 -14.7371 -14.7358 -14.7358 -14.7316 -14.7316 -14.7309 -14.7309 -12.6802 -12.6802 -12.6792 -12.6792 -12.6675 -12.6675 -12.6658 -12.6658 -12.6481 -12.6481 -12.6465 -12.6465 -12.6454 -12.6454 -12.6439 -12.6439 -11.6596 -11.6596 -11.6585 -11.6585 -11.6541 -11.6541 -11.6517 -11.6517 -11.6269 -11.6269 -11.6257 -11.6257 -11.6171 -11.6171 -11.6157 -11.6157 -11.6047 -11.6047 -11.6025 -11.6025 -11.5967 -11.5967 -11.5949 -11.5949 -0.1238 -0.1238 0.3445 0.3445 1.5780 1.5780 1.7892 1.7892 3.3941 3.3941 3.4929 3.4929 3.5641 3.5641 3.6735 3.6735 3.7815 3.7815 3.8376 3.8376 4.0886 4.0886 4.1909 4.1909 4.3644 4.3644 4.4653 4.4653 4.7084 4.7084 4.7275 4.7275 4.9147 4.9147 5.0648 5.0648 5.1776 5.1776 5.2506 5.2506 5.2801 5.2801 5.3327 5.3327 5.5028 5.5028 5.5580 5.5580 5.9507 5.9507 6.4116 6.4116 7.1061 7.1061 7.4032 7.4032 7.8060 7.8060 7.8905 7.8905 8.8363 8.8363 9.1142 9.1142 9.5047 9.5047 9.9194 9.9194 10.7418 10.7418 11.1752 11.1752 12.0375 12.0375 13.0099 13.0099 13.1476 13.1476 13.4476 13.4476 13.5904 13.5904 13.7507 13.7507 13.9628 13.9628 14.6028 14.6028 14.8521 14.8521 15.0153 15.0153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2020-0.0000 ( 17101 PWs) bands (ev): -42.8670 -42.8670 -42.8669 -42.8669 -42.8657 -42.8657 -42.8655 -42.8655 -14.9282 -14.9282 -14.9271 -14.9271 -14.9195 -14.9195 -14.9180 -14.9180 -14.7588 -14.7588 -14.7584 -14.7584 -14.7479 -14.7479 -14.7469 -14.7469 -14.7366 -14.7366 -14.7351 -14.7351 -14.7324 -14.7324 -14.7315 -14.7315 -12.6803 -12.6803 -12.6793 -12.6793 -12.6672 -12.6672 -12.6654 -12.6654 -12.6485 -12.6485 -12.6471 -12.6471 -12.6452 -12.6452 -12.6433 -12.6433 -11.6596 -11.6596 -11.6582 -11.6582 -11.6540 -11.6540 -11.6518 -11.6518 -11.6268 -11.6268 -11.6257 -11.6257 -11.6175 -11.6175 -11.6151 -11.6151 -11.6054 -11.6054 -11.6017 -11.6017 -11.5963 -11.5963 -11.5951 -11.5951 -0.1113 -0.1113 0.3612 0.3612 1.6328 1.6328 1.8098 1.8098 3.3604 3.3604 3.4607 3.4607 3.5709 3.5709 3.7015 3.7015 3.7387 3.7387 3.8097 3.8097 3.9437 3.9437 4.1603 4.1603 4.2789 4.2789 4.4211 4.4211 4.6068 4.6068 4.6958 4.6958 5.0069 5.0069 5.1057 5.1057 5.1739 5.1739 5.1889 5.1889 5.3532 5.3532 5.4040 5.4040 5.4760 5.4760 5.6041 5.6041 5.8590 5.8590 5.9778 5.9778 7.2312 7.2312 7.6757 7.6757 7.9954 7.9954 8.5817 8.5817 8.7768 8.7768 9.3506 9.3506 9.8003 9.8003 10.0473 10.0473 10.8478 10.8478 11.3693 11.3693 11.9796 11.9796 12.0755 12.0755 12.7419 12.7419 12.8882 12.8882 13.3896 13.3896 13.7371 13.7371 13.9856 13.9856 14.2184 14.2184 14.5666 14.5666 14.7997 14.7997 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 0.1265 0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2020 0.1867 ( 17098 PWs) bands (ev): -42.8670 -42.8670 -42.8669 -42.8669 -42.8656 -42.8656 -42.8656 -42.8656 -14.9280 -14.9280 -14.9274 -14.9274 -14.9191 -14.9191 -14.9184 -14.9184 -14.7588 -14.7588 -14.7585 -14.7585 -14.7477 -14.7477 -14.7471 -14.7471 -14.7363 -14.7363 -14.7356 -14.7356 -14.7321 -14.7321 -14.7316 -14.7316 -12.6799 -12.6799 -12.6794 -12.6794 -12.6669 -12.6669 -12.6659 -12.6659 -12.6478 -12.6478 -12.6470 -12.6470 -12.6452 -12.6452 -12.6440 -12.6440 -11.6592 -11.6592 -11.6584 -11.6584 -11.6535 -11.6535 -11.6523 -11.6523 -11.6266 -11.6266 -11.6258 -11.6258 -11.6170 -11.6170 -11.6157 -11.6157 -11.6045 -11.6045 -11.6026 -11.6026 -11.5962 -11.5962 -11.5952 -11.5952 0.0254 0.0254 0.2785 0.2785 1.5538 1.5538 1.6999 1.6999 3.4030 3.4030 3.4693 3.4693 3.5697 3.5697 3.6378 3.6378 3.7567 3.7567 3.7987 3.7987 3.9433 3.9433 4.0025 4.0025 4.3962 4.3962 4.4696 4.4696 4.6736 4.6736 4.7179 4.7179 4.9616 4.9616 5.0398 5.0398 5.1643 5.1643 5.2157 5.2157 5.3075 5.3075 5.3909 5.3909 5.4565 5.4565 5.5643 5.5643 6.1232 6.1232 6.6479 6.6479 7.1470 7.1470 7.5066 7.5066 8.2152 8.2152 8.3419 8.3419 8.4922 8.4922 8.9650 8.9650 9.7871 9.7871 10.2478 10.2478 10.7578 10.7578 11.4419 11.4419 11.7720 11.7720 11.9572 11.9572 12.4487 12.4487 12.7853 12.7853 13.6596 13.6596 13.9114 13.9114 14.1626 14.1626 14.5069 14.5069 14.7118 14.7118 15.0779 15.0779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 17106 PWs) bands (ev): -42.8666 -42.8666 -42.8664 -42.8664 -42.8661 -42.8661 -42.8659 -42.8659 -14.9266 -14.9266 -14.9243 -14.9243 -14.9233 -14.9233 -14.9207 -14.9207 -14.7565 -14.7565 -14.7561 -14.7561 -14.7517 -14.7517 -14.7511 -14.7511 -14.7362 -14.7362 -14.7358 -14.7358 -14.7318 -14.7318 -14.7316 -14.7316 -12.6761 -12.6761 -12.6751 -12.6751 -12.6714 -12.6714 -12.6700 -12.6700 -12.6473 -12.6473 -12.6464 -12.6464 -12.6449 -12.6449 -12.6434 -12.6434 -11.6545 -11.6545 -11.6519 -11.6519 -11.6490 -11.6490 -11.6472 -11.6472 -11.6319 -11.6319 -11.6305 -11.6305 -11.6257 -11.6257 -11.6245 -11.6245 -11.6004 -11.6004 -11.5981 -11.5981 -11.5971 -11.5971 -11.5955 -11.5955 0.3987 0.3987 1.1942 1.1942 1.2604 1.2604 1.5754 1.5754 3.2988 3.2988 3.4221 3.4221 3.7144 3.7144 3.7962 3.7962 3.8416 3.8416 3.8658 3.8658 4.0419 4.0419 4.3181 4.3181 4.3604 4.3604 4.4131 4.4131 4.9082 4.9082 4.9831 4.9831 5.0901 5.0901 5.1281 5.1281 5.2111 5.2111 5.3010 5.3010 5.3266 5.3266 5.3754 5.3754 5.4920 5.4920 5.6037 5.6037 6.0321 6.0321 6.1914 6.1914 6.3002 6.3002 6.7509 6.7509 7.2378 7.2378 7.6134 7.6134 7.9185 7.9185 8.3051 8.3051 8.5717 8.5717 9.4516 9.4516 9.6517 9.6517 10.5216 10.5216 11.6665 11.6665 12.2513 12.2513 13.4772 13.4772 14.4447 14.4447 14.5799 14.5799 14.6804 14.6804 14.8753 14.8753 15.3162 15.3162 15.5237 15.5237 15.6694 15.6694 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1867 ( 17140 PWs) bands (ev): -42.8666 -42.8666 -42.8665 -42.8665 -42.8660 -42.8660 -42.8659 -42.8659 -14.9263 -14.9263 -14.9253 -14.9253 -14.9223 -14.9223 -14.9212 -14.9212 -14.7565 -14.7565 -14.7561 -14.7561 -14.7518 -14.7518 -14.7513 -14.7513 -14.7361 -14.7361 -14.7359 -14.7359 -14.7318 -14.7318 -14.7317 -14.7317 -12.6760 -12.6760 -12.6753 -12.6753 -12.6712 -12.6712 -12.6701 -12.6701 -12.6469 -12.6469 -12.6465 -12.6465 -12.6448 -12.6448 -12.6440 -12.6440 -11.6539 -11.6539 -11.6525 -11.6525 -11.6486 -11.6486 -11.6476 -11.6476 -11.6323 -11.6323 -11.6307 -11.6307 -11.6253 -11.6253 -11.6243 -11.6243 -11.6006 -11.6006 -11.5985 -11.5985 -11.5972 -11.5972 -11.5951 -11.5951 0.5232 0.5232 0.8446 0.8446 1.4930 1.4930 1.5741 1.5741 3.3698 3.3698 3.4612 3.4612 3.7242 3.7242 3.7891 3.7891 3.8335 3.8335 3.8842 3.8842 3.9978 3.9978 4.2231 4.2231 4.3602 4.3602 4.4264 4.4264 4.9479 4.9479 4.9827 4.9827 5.0670 5.0670 5.1213 5.1213 5.1335 5.1335 5.2532 5.2532 5.3084 5.3084 5.3852 5.3852 5.4431 5.4431 5.5735 5.5735 5.9458 5.9458 6.0212 6.0212 6.4726 6.4726 6.9051 6.9051 7.0567 7.0567 7.7115 7.7115 7.9355 7.9355 8.0702 8.0702 9.2968 9.2968 10.0236 10.0236 10.1961 10.1961 10.4058 10.4058 11.3730 11.3730 12.0445 12.0445 12.8626 12.8626 13.1401 13.1401 13.7456 13.7456 14.1724 14.1724 14.4970 14.4970 14.7784 14.7784 14.9172 14.9172 15.7214 15.7214 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 0.8832 0.8832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2020-0.0000 ( 17143 PWs) bands (ev): -42.8666 -42.8666 -42.8665 -42.8665 -42.8661 -42.8661 -42.8659 -42.8659 -14.9260 -14.9260 -14.9249 -14.9249 -14.9227 -14.9227 -14.9214 -14.9214 -14.7561 -14.7561 -14.7559 -14.7559 -14.7518 -14.7518 -14.7515 -14.7515 -14.7353 -14.7353 -14.7350 -14.7350 -14.7329 -14.7329 -14.7326 -14.7326 -12.6760 -12.6760 -12.6752 -12.6752 -12.6712 -12.6712 -12.6699 -12.6699 -12.6470 -12.6470 -12.6462 -12.6462 -12.6454 -12.6454 -12.6438 -12.6438 -11.6541 -11.6541 -11.6522 -11.6522 -11.6488 -11.6488 -11.6473 -11.6473 -11.6318 -11.6318 -11.6307 -11.6307 -11.6256 -11.6256 -11.6243 -11.6243 -11.6008 -11.6008 -11.5979 -11.5979 -11.5971 -11.5971 -11.5957 -11.5957 0.5740 0.5740 0.9672 0.9672 1.3645 1.3645 1.5510 1.5510 3.3676 3.3676 3.4903 3.4903 3.6153 3.6153 3.6850 3.6850 3.8433 3.8433 3.8786 3.8786 3.9754 3.9754 4.1809 4.1809 4.3524 4.3524 4.4940 4.4940 4.7106 4.7106 4.7869 4.7869 5.0915 5.0915 5.1378 5.1378 5.2084 5.2084 5.3125 5.3125 5.3626 5.3626 5.3913 5.3913 5.4861 5.4861 5.6055 5.6055 5.8620 5.8620 6.2461 6.2461 6.5959 6.5959 6.6376 6.6376 7.4039 7.4039 7.6595 7.6595 7.9114 7.9114 8.5399 8.5399 8.9856 8.9856 9.9189 9.9189 9.9936 9.9936 11.0657 11.0657 12.1722 12.1722 12.3830 12.3830 12.6191 12.6191 13.3743 13.3743 13.6311 13.6311 13.8475 13.8475 13.9062 13.9062 14.2658 14.2658 14.7384 14.7384 14.9873 14.9873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2020 0.1867 ( 17141 PWs) bands (ev): -42.8666 -42.8666 -42.8665 -42.8665 -42.8660 -42.8660 -42.8660 -42.8660 -14.9258 -14.9258 -14.9253 -14.9253 -14.9223 -14.9223 -14.9217 -14.9217 -14.7562 -14.7562 -14.7560 -14.7560 -14.7517 -14.7517 -14.7515 -14.7515 -14.7353 -14.7353 -14.7351 -14.7351 -14.7328 -14.7328 -14.7327 -14.7327 -12.6758 -12.6758 -12.6753 -12.6753 -12.6710 -12.6710 -12.6702 -12.6702 -12.6467 -12.6467 -12.6462 -12.6462 -12.6452 -12.6452 -12.6443 -12.6443 -11.6536 -11.6536 -11.6526 -11.6526 -11.6484 -11.6484 -11.6477 -11.6477 -11.6319 -11.6319 -11.6310 -11.6310 -11.6252 -11.6252 -11.6245 -11.6245 -11.6004 -11.6004 -11.5986 -11.5986 -11.5969 -11.5969 -11.5956 -11.5956 0.6654 0.6654 0.8627 0.8627 1.4051 1.4051 1.5044 1.5044 3.4410 3.4410 3.5223 3.5223 3.6532 3.6532 3.6976 3.6976 3.8356 3.8356 3.8684 3.8684 4.0217 4.0217 4.2063 4.2063 4.3066 4.3066 4.3913 4.3913 4.7149 4.7149 4.7443 4.7443 5.0688 5.0688 5.1303 5.1303 5.2134 5.2134 5.2922 5.2922 5.3557 5.3557 5.4335 5.4335 5.4955 5.4955 5.5843 5.5843 5.7265 5.7265 5.9489 5.9489 6.2798 6.2798 6.6137 6.6137 7.5524 7.5524 8.3206 8.3206 8.4069 8.4069 8.6986 8.6986 9.2838 9.2838 9.8727 9.8727 10.5991 10.5991 10.7837 10.7837 11.5986 11.5986 11.7800 11.7800 12.3727 12.3727 12.6910 12.6910 12.8764 12.8764 13.2973 13.2973 13.7839 13.7839 14.2509 14.2509 14.5459 14.5459 15.3067 15.3067 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 0.9517 0.9517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3244 ev ! total energy = -1381.68741361 Ry Harris-Foulkes estimate = -1381.68741361 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -544.97138056 Ry hartree contribution = 365.45215817 Ry xc contribution = -378.85351418 Ry ewald contribution = -823.31443523 Ry smearing contrib. (-TS) = -0.00024181 Ry convergence has been achieved in 10 iterations Writing output data file NaSnAu.save init_run : 4.05s CPU 4.26s WALL ( 1 calls) electrons : 139.07s CPU 141.87s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 3.56s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 121.44s CPU 122.71s WALL ( 11 calls) sum_band : 15.77s CPU 16.58s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.11s WALL ( 11 calls) newd : 1.68s CPU 2.44s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 276 calls) cegterg : 117.12s CPU 118.27s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.41s WALL ( 132 calls) addusdens : 0.92s CPU 1.56s WALL ( 11 calls) Called by *egterg: h_psi : 71.52s CPU 72.59s WALL ( 641 calls) s_psi : 6.75s CPU 6.78s WALL ( 641 calls) g_psi : 0.12s CPU 0.11s WALL ( 497 calls) cdiaghg : 27.31s CPU 27.37s WALL ( 617 calls) cegterg:over : 5.58s CPU 5.66s WALL ( 497 calls) cegterg:upda : 4.15s CPU 4.14s WALL ( 497 calls) cegterg:last : 1.61s CPU 1.61s WALL ( 132 calls) cdiaghg:chol : 1.43s CPU 1.38s WALL ( 617 calls) cdiaghg:inve : 1.09s CPU 1.11s WALL ( 617 calls) cdiaghg:para : 2.18s CPU 2.20s WALL ( 1234 calls) Called by h_psi: h_psi:vloc : 60.06s CPU 61.03s WALL ( 641 calls) h_psi:vnl : 11.26s CPU 11.33s WALL ( 641 calls) add_vuspsi : 5.72s CPU 5.75s WALL ( 641 calls) General routines calbec : 7.42s CPU 7.50s WALL ( 773 calls) fft : 0.36s CPU 0.37s WALL ( 335 calls) ffts : 0.06s CPU 0.05s WALL ( 88 calls) fftw : 67.43s CPU 68.54s WALL ( 282068 calls) interpolate : 0.14s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 35.97s CPU 36.21s WALL ( 282491 calls) PWSCF : 2m31.11s CPU 2m38.32s WALL This run was terminated on: 20:39: 3 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=