Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:47 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 34 9 7114 2152 315 Max 77 35 10 7127 2187 328 Sum 2765 1245 349 256359 78081 11573 bravais-lattice index = 14 lattice parameter (alat) = 9.0584 a.u. unit-cell volume = 1738.6966 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 48.0000 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)= 9.058402 celldm(2)= 1.000000 celldm(3)= 2.339209 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 2.339209 ) 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 0.427495 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1424983), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1424983), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1424983), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1424983), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1424983), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1424983), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 256359 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 78081 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 566, 144) NL pseudopotentials 1.48 Mb ( 283, 342) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 7116) G-vector shells 0.03 Mb ( 3315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.97 Mb ( 566, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.50 Mb ( 342, 2, 144) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 119.96111, renormalised to 120.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.3 secs total energy = -1117.58157191 Ry Harris-Foulkes estimate = -1118.28929809 Ry estimated scf accuracy < 0.92206270 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 4.3 total cpu time spent up to now is 35.3 secs total energy = -1117.77323938 Ry Harris-Foulkes estimate = -1118.52950901 Ry estimated scf accuracy < 1.59365154 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.9 total cpu time spent up to now is 44.3 secs total energy = -1117.99353906 Ry Harris-Foulkes estimate = -1118.10690726 Ry estimated scf accuracy < 0.54379930 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 2.2 total cpu time spent up to now is 51.2 secs total energy = -1118.05809255 Ry Harris-Foulkes estimate = -1118.07275300 Ry estimated scf accuracy < 0.07427424 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 4.8 total cpu time spent up to now is 61.5 secs total energy = -1118.07020351 Ry Harris-Foulkes estimate = -1118.07394917 Ry estimated scf accuracy < 0.00976666 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 6.9 total cpu time spent up to now is 72.5 secs total energy = -1118.07179544 Ry Harris-Foulkes estimate = -1118.07243352 Ry estimated scf accuracy < 0.00168655 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.0 total cpu time spent up to now is 81.0 secs total energy = -1118.07190731 Ry Harris-Foulkes estimate = -1118.07203384 Ry estimated scf accuracy < 0.00023338 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 4.0 total cpu time spent up to now is 90.8 secs total energy = -1118.07199318 Ry Harris-Foulkes estimate = -1118.07200513 Ry estimated scf accuracy < 0.00003553 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs total energy = -1118.07199632 Ry Harris-Foulkes estimate = -1118.07199769 Ry estimated scf accuracy < 0.00000410 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 3.1 total cpu time spent up to now is 106.4 secs total energy = -1118.07199695 Ry Harris-Foulkes estimate = -1118.07199713 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 116.6 secs total energy = -1118.07199711 Ry Harris-Foulkes estimate = -1118.07199711 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 3.3 total cpu time spent up to now is 125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9687 PWs) bands (ev): -15.9313 -15.9313 -15.9304 -15.9304 -10.2625 -10.2625 -10.2274 -10.2274 -10.1986 -10.1986 -10.1946 -10.1946 -10.0847 -10.0847 -10.0827 -10.0827 -10.0795 -10.0795 -10.0781 -10.0781 -9.2534 -9.2534 -9.2350 -9.2350 -9.1730 -9.1730 -9.1569 -9.1569 -9.1410 -9.1410 -9.1365 -9.1365 -9.0571 -9.0571 -9.0547 -9.0547 -9.0544 -9.0544 -9.0534 -9.0534 -9.0448 -9.0448 -9.0382 -9.0382 -2.6363 -2.6363 -2.6076 -2.6076 -0.7976 -0.7976 -0.6676 -0.6676 -0.5572 -0.5572 -0.5563 -0.5563 1.7554 1.7554 2.6823 2.6823 3.5324 3.5324 4.9855 4.9855 5.6977 5.6977 5.9226 5.9226 5.9326 5.9326 6.0045 6.0045 6.0554 6.0554 6.0957 6.0957 6.1451 6.1451 6.7792 6.7792 6.8030 6.8030 6.8707 6.8707 6.9357 6.9357 7.1109 7.1109 7.5122 7.5122 7.6693 7.6693 7.6733 7.6733 7.7013 7.7013 7.8369 7.8369 8.2041 8.2041 8.4641 8.4641 9.0427 9.0427 9.0623 9.0623 9.8961 9.8961 10.1834 10.1834 10.3040 10.3040 10.5077 10.5077 10.5915 10.5915 11.3041 11.3041 12.5633 12.5633 13.0001 13.0001 13.1279 13.1279 13.5428 13.5428 13.7973 13.7973 14.0286 14.0286 14.2781 14.2781 14.4315 14.4315 14.7141 14.7141 15.1022 15.1022 15.1127 15.1128 15.4072 15.4072 15.6418 15.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1425 ( 9699 PWs) bands (ev): -15.9311 -15.9311 -15.9306 -15.9306 -10.2625 -10.2625 -10.2274 -10.2274 -10.1986 -10.1986 -10.1946 -10.1946 -10.0847 -10.0847 -10.0828 -10.0828 -10.0795 -10.0795 -10.0781 -10.0781 -9.2534 -9.2534 -9.2350 -9.2350 -9.1731 -9.1731 -9.1569 -9.1569 -9.1410 -9.1410 -9.1365 -9.1365 -9.0571 -9.0571 -9.0548 -9.0548 -9.0543 -9.0543 -9.0534 -9.0534 -9.0448 -9.0448 -9.0382 -9.0382 -2.6292 -2.6292 -2.6147 -2.6147 -0.7690 -0.7690 -0.7035 -0.7035 -0.5595 -0.5595 -0.5539 -0.5539 1.8777 1.8777 2.4766 2.4766 3.6217 3.6217 4.9864 4.9864 5.7185 5.7185 5.8153 5.8153 5.9235 5.9235 6.0192 6.0192 6.0602 6.0602 6.0955 6.0955 6.3281 6.3281 6.7868 6.7868 6.8189 6.8189 6.8628 6.8628 6.8699 6.8699 7.0880 7.0880 7.5005 7.5005 7.6312 7.6312 7.7177 7.7177 7.7500 7.7500 7.8381 7.8381 8.1571 8.1571 8.2133 8.2133 8.6246 8.6246 9.8945 9.8945 10.1253 10.1253 10.3057 10.3057 10.3077 10.3077 10.4649 10.4649 10.5446 10.5446 11.2947 11.2947 11.8226 11.8226 12.7628 12.7628 13.2433 13.2433 13.5619 13.5619 13.8306 13.8306 14.0297 14.0297 14.0999 14.0999 14.5073 14.5073 14.8443 14.8443 14.9779 14.9779 15.2376 15.2376 15.4872 15.4872 15.6396 15.6396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 = 0.0000 0.2000-0.0000 ( 9734 PWs) bands (ev): -15.9288 -15.9288 -15.9281 -15.9281 -10.2574 -10.2574 -10.2289 -10.2289 -10.1983 -10.1983 -10.1949 -10.1949 -10.0852 -10.0852 -10.0834 -10.0834 -10.0792 -10.0792 -10.0781 -10.0781 -9.2459 -9.2459 -9.2287 -9.2287 -9.1699 -9.1699 -9.1636 -9.1636 -9.1529 -9.1529 -9.1402 -9.1402 -9.0569 -9.0569 -9.0553 -9.0553 -9.0545 -9.0545 -9.0534 -9.0534 -9.0444 -9.0444 -9.0393 -9.0393 -2.6437 -2.6437 -2.6227 -2.6227 -0.7859 -0.7859 -0.6967 -0.6967 -0.5988 -0.5988 -0.5944 -0.5944 2.0565 2.0565 2.8426 2.8426 3.6274 3.6274 4.6517 4.6517 5.7566 5.7566 5.9287 5.9287 6.0147 6.0147 6.0467 6.0467 6.1029 6.1029 6.1819 6.1819 6.3140 6.3140 6.6542 6.6542 6.7909 6.7909 6.9480 6.9480 7.0887 7.0887 7.1236 7.1236 7.4934 7.4934 7.5804 7.5804 7.6486 7.6486 7.8001 7.8001 7.8189 7.8189 7.9509 7.9509 8.2756 8.2756 8.5378 8.5378 8.8089 8.8089 9.0877 9.0877 9.5525 9.5525 10.4451 10.4451 11.0255 11.0255 11.3262 11.3262 11.5205 11.5205 12.5577 12.5577 12.7101 12.7101 12.8449 12.8449 13.1564 13.1564 13.8021 13.8021 13.8483 13.8483 13.9062 13.9063 14.4978 14.4978 14.6956 14.6956 14.8280 14.8280 15.1986 15.1986 15.2624 15.2624 15.3733 15.3733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1425 ( 9747 PWs) bands (ev): -15.9287 -15.9287 -15.9283 -15.9283 -10.2574 -10.2574 -10.2289 -10.2289 -10.1983 -10.1983 -10.1949 -10.1949 -10.0852 -10.0852 -10.0834 -10.0834 -10.0792 -10.0792 -10.0781 -10.0781 -9.2459 -9.2459 -9.2287 -9.2287 -9.1699 -9.1699 -9.1636 -9.1636 -9.1529 -9.1529 -9.1402 -9.1402 -9.0569 -9.0569 -9.0553 -9.0553 -9.0545 -9.0545 -9.0534 -9.0534 -9.0444 -9.0444 -9.0393 -9.0393 -2.6385 -2.6385 -2.6279 -2.6279 -0.7662 -0.7662 -0.7211 -0.7211 -0.5986 -0.5986 -0.5930 -0.5930 2.1437 2.1437 2.6977 2.6977 3.6879 3.6879 4.6477 4.6477 5.7627 5.7627 5.8601 5.8601 5.9913 5.9913 6.0691 6.0691 6.1419 6.1419 6.1929 6.1929 6.3652 6.3652 6.6407 6.6407 6.8062 6.8062 6.9504 6.9504 7.0693 7.0693 7.1235 7.1235 7.4971 7.4971 7.5660 7.5660 7.6422 7.6422 7.7985 7.7985 7.8313 7.8313 7.9574 7.9574 8.2587 8.2587 8.3426 8.3426 8.8363 8.8363 9.0589 9.0589 10.1690 10.1690 10.4568 10.4568 10.9256 10.9256 11.2060 11.2060 11.5218 11.5218 11.9741 11.9741 12.6420 12.6420 12.8312 12.8312 13.1698 13.1698 13.7788 13.7788 13.8884 13.8884 14.0248 14.0248 14.3522 14.3522 14.7009 14.7009 14.9316 14.9316 15.2440 15.2441 15.6746 15.6746 15.8658 15.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 9754 PWs) bands (ev): -15.9248 -15.9248 -15.9245 -15.9245 -10.2457 -10.2457 -10.2348 -10.2348 -10.1973 -10.1973 -10.1959 -10.1959 -10.0856 -10.0856 -10.0848 -10.0848 -10.0787 -10.0787 -10.0783 -10.0783 -9.2258 -9.2258 -9.2154 -9.2154 -9.1802 -9.1802 -9.1779 -9.1779 -9.1611 -9.1611 -9.1497 -9.1497 -9.0565 -9.0565 -9.0557 -9.0557 -9.0548 -9.0548 -9.0539 -9.0539 -9.0433 -9.0433 -9.0414 -9.0414 -2.6569 -2.6569 -2.6503 -2.6503 -0.7995 -0.7995 -0.7831 -0.7831 -0.6163 -0.6163 -0.6027 -0.6027 2.8021 2.8021 3.2846 3.2846 3.6195 3.6195 3.8240 3.8240 5.8677 5.8677 5.9377 5.9377 6.1159 6.1159 6.1495 6.1495 6.2417 6.2417 6.3323 6.3323 6.4733 6.4733 6.5638 6.5638 6.9002 6.9002 7.0443 7.0443 7.0761 7.0761 7.1967 7.1967 7.3460 7.3460 7.5068 7.5068 7.6691 7.6691 7.6972 7.6972 7.7042 7.7042 7.8321 7.8321 7.8834 7.8834 7.9499 7.9499 8.1887 8.1887 8.6785 8.6785 9.8942 9.8942 10.6474 10.6474 10.9410 10.9410 11.2677 11.2677 11.7036 11.7036 11.9610 11.9610 12.0969 12.0969 12.2171 12.2171 13.0029 13.0029 13.2906 13.2906 13.6900 13.6900 14.1270 14.1270 14.6339 14.6339 15.3129 15.3129 15.3638 15.3638 15.6040 15.6040 15.6354 15.6354 15.6625 15.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4660 0.4660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1425 ( 9749 PWs) bands (ev): -15.9247 -15.9247 -15.9246 -15.9246 -10.2457 -10.2457 -10.2348 -10.2348 -10.1973 -10.1973 -10.1959 -10.1959 -10.0856 -10.0856 -10.0848 -10.0848 -10.0787 -10.0787 -10.0783 -10.0783 -9.2258 -9.2258 -9.2154 -9.2154 -9.1802 -9.1802 -9.1778 -9.1778 -9.1611 -9.1611 -9.1497 -9.1497 -9.0565 -9.0565 -9.0557 -9.0557 -9.0548 -9.0548 -9.0539 -9.0539 -9.0433 -9.0433 -9.0414 -9.0414 -2.6554 -2.6554 -2.6520 -2.6520 -0.7973 -0.7973 -0.7886 -0.7886 -0.6111 -0.6111 -0.6038 -0.6038 2.8353 2.8353 3.2354 3.2354 3.6525 3.6525 3.7968 3.7968 5.8581 5.8581 5.9034 5.9034 6.1255 6.1255 6.1795 6.1795 6.2585 6.2585 6.3172 6.3172 6.4250 6.4250 6.5244 6.5244 6.8969 6.8969 7.0330 7.0330 7.1343 7.1343 7.2414 7.2414 7.3664 7.3664 7.5204 7.5204 7.6446 7.6446 7.6830 7.6830 7.7403 7.7403 7.8337 7.8337 7.8925 7.8925 7.9576 7.9576 8.3137 8.3137 8.8048 8.8048 9.5490 9.5490 10.1823 10.1823 10.9095 10.9095 11.4234 11.4234 11.7013 11.7013 12.1731 12.1731 12.6300 12.6300 12.7331 12.7331 12.9852 12.9852 13.3115 13.3115 13.7003 13.7003 13.8193 13.8193 14.1198 14.1198 14.5007 14.5007 14.7303 14.7303 15.2287 15.2287 15.8125 15.8125 15.9038 15.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5070 0.5070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 9780 PWs) bands (ev): -15.9265 -15.9265 -15.9260 -15.9260 -10.2542 -10.2542 -10.2310 -10.2310 -10.1978 -10.1978 -10.1950 -10.1950 -10.0859 -10.0859 -10.0838 -10.0838 -10.0791 -10.0791 -10.0779 -10.0779 -9.2412 -9.2412 -9.2248 -9.2248 -9.1714 -9.1714 -9.1663 -9.1663 -9.1623 -9.1623 -9.1381 -9.1381 -9.0573 -9.0573 -9.0561 -9.0561 -9.0542 -9.0542 -9.0529 -9.0529 -9.0442 -9.0442 -9.0401 -9.0401 -2.6498 -2.6498 -2.6343 -2.6343 -0.7641 -0.7641 -0.6959 -0.6959 -0.6433 -0.6433 -0.6426 -0.6426 2.3191 2.3191 3.0008 3.0008 3.6882 3.6882 4.5230 4.5230 5.7520 5.7520 5.8920 5.8920 6.0324 6.0324 6.0653 6.0653 6.1456 6.1456 6.2726 6.2726 6.4229 6.4229 6.6693 6.6693 6.7274 6.7274 6.9412 6.9412 7.1055 7.1055 7.2508 7.2508 7.4455 7.4455 7.5198 7.5198 7.6150 7.6150 7.6981 7.6981 7.8177 7.8177 7.8355 7.8355 8.1256 8.1256 8.5484 8.5484 8.8589 8.8589 9.0132 9.0132 9.2723 9.2723 9.4928 9.4928 10.9434 10.9434 11.2428 11.2428 11.5976 11.5976 12.1846 12.1846 12.3574 12.3574 12.5863 12.5863 12.6842 12.6842 13.9452 13.9452 14.0090 14.0090 14.1641 14.1641 15.0166 15.0166 15.0434 15.0434 15.1927 15.1927 15.2153 15.2153 15.6437 15.6438 15.9153 15.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1425 ( 9747 PWs) bands (ev): -15.9264 -15.9264 -15.9261 -15.9261 -10.2542 -10.2542 -10.2310 -10.2310 -10.1978 -10.1978 -10.1950 -10.1950 -10.0858 -10.0858 -10.0838 -10.0838 -10.0791 -10.0791 -10.0779 -10.0779 -9.2412 -9.2412 -9.2248 -9.2248 -9.1714 -9.1714 -9.1663 -9.1663 -9.1623 -9.1623 -9.1381 -9.1381 -9.0573 -9.0573 -9.0562 -9.0562 -9.0542 -9.0542 -9.0529 -9.0529 -9.0442 -9.0442 -9.0401 -9.0401 -2.6461 -2.6461 -2.6381 -2.6381 -0.7501 -0.7501 -0.7160 -0.7160 -0.6421 -0.6421 -0.6390 -0.6390 2.3828 2.3828 2.8931 2.8931 3.7387 3.7387 4.5231 4.5231 5.7394 5.7394 5.8423 5.8423 6.0291 6.0291 6.1052 6.1052 6.1674 6.1674 6.2526 6.2526 6.4322 6.4322 6.6443 6.6443 6.7256 6.7256 6.9644 6.9644 7.1277 7.1277 7.2047 7.2047 7.4395 7.4395 7.5194 7.5194 7.6122 7.6122 7.6884 7.6884 7.7773 7.7773 7.8894 7.8894 8.1214 8.1214 8.3442 8.3442 8.8794 8.8794 9.3590 9.3590 9.4012 9.4012 9.7945 9.7945 10.4123 10.4123 11.1273 11.1273 11.6550 11.6550 11.9934 11.9934 12.1570 12.1570 12.6151 12.6151 12.6950 12.6950 14.0012 14.0012 14.1529 14.1529 14.5948 14.5948 14.8685 14.8685 15.0314 15.0314 15.1498 15.1498 15.2165 15.2165 15.7191 15.7191 16.1453 16.1454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.9687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 9775 PWs) bands (ev): -15.9227 -15.9227 -15.9225 -15.9225 -10.2462 -10.2462 -10.2372 -10.2372 -10.1966 -10.1966 -10.1954 -10.1954 -10.0866 -10.0866 -10.0850 -10.0850 -10.0788 -10.0788 -10.0777 -10.0777 -9.2286 -9.2286 -9.2192 -9.2192 -9.1835 -9.1835 -9.1808 -9.1808 -9.1537 -9.1537 -9.1431 -9.1431 -9.0577 -9.0577 -9.0571 -9.0571 -9.0539 -9.0539 -9.0532 -9.0532 -9.0431 -9.0431 -9.0414 -9.0414 -2.6614 -2.6614 -2.6551 -2.6551 -0.7697 -0.7697 -0.7604 -0.7604 -0.6616 -0.6616 -0.6463 -0.6463 2.9931 2.9931 3.4071 3.4071 3.6647 3.6647 3.9319 3.9319 5.8372 5.8372 5.8725 5.8725 6.0571 6.0571 6.0925 6.0925 6.2680 6.2680 6.3432 6.3432 6.4875 6.4875 6.5305 6.5305 6.7714 6.7714 6.9746 6.9746 7.0376 7.0376 7.1867 7.1867 7.4661 7.4661 7.6085 7.6085 7.6643 7.6643 7.7165 7.7165 7.7893 7.7893 7.8757 7.8757 7.9745 7.9745 8.1348 8.1348 8.3179 8.3179 8.6304 8.6304 9.2879 9.2879 10.0528 10.0528 10.1274 10.1274 10.9080 10.9080 11.1434 11.1434 11.2107 11.2107 11.5973 11.5973 11.7986 11.7986 13.7842 13.7842 14.2690 14.2690 14.4663 14.4663 14.6671 14.6671 14.8215 14.8215 15.2555 15.2555 15.4368 15.4368 15.8881 15.8881 15.9674 15.9674 16.0741 16.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1425 ( 9782 PWs) bands (ev): -15.9226 -15.9226 -15.9225 -15.9225 -10.2462 -10.2462 -10.2372 -10.2372 -10.1966 -10.1966 -10.1954 -10.1954 -10.0866 -10.0866 -10.0850 -10.0850 -10.0788 -10.0788 -10.0777 -10.0777 -9.2286 -9.2286 -9.2192 -9.2192 -9.1835 -9.1835 -9.1808 -9.1808 -9.1537 -9.1537 -9.1431 -9.1431 -9.0577 -9.0577 -9.0571 -9.0571 -9.0539 -9.0539 -9.0532 -9.0532 -9.0431 -9.0431 -9.0414 -9.0414 -2.6607 -2.6607 -2.6560 -2.6560 -0.7696 -0.7696 -0.7638 -0.7638 -0.6568 -0.6568 -0.6473 -0.6473 3.0233 3.0233 3.3542 3.3542 3.7076 3.7076 3.9135 3.9135 5.7911 5.7911 5.8775 5.8775 6.0530 6.0530 6.1122 6.1122 6.2432 6.2432 6.3679 6.3679 6.4533 6.4533 6.5194 6.5194 6.7738 6.7738 6.9932 6.9932 7.0321 7.0321 7.2005 7.2005 7.4912 7.4912 7.5861 7.5861 7.6444 7.6444 7.7184 7.7184 7.7735 7.7735 7.8758 7.8758 7.9688 7.9688 8.1768 8.1768 8.3875 8.3875 8.7665 8.7665 9.3275 9.3275 9.8081 9.8081 10.1681 10.1681 10.7526 10.7526 10.9487 10.9487 11.4594 11.4594 11.6798 11.6798 11.9206 11.9206 13.7160 13.7160 14.0180 14.0180 14.2154 14.2154 14.6444 14.6444 15.1523 15.1523 15.3456 15.3456 15.5226 15.5226 15.7952 15.7952 16.0867 16.0867 16.2040 16.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8331 0.8331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 9778 PWs) bands (ev): -15.9192 -15.9192 -15.9192 -15.9192 -10.2458 -10.2458 -10.2423 -10.2423 -10.1955 -10.1955 -10.1949 -10.1949 -10.0875 -10.0875 -10.0863 -10.0863 -10.0782 -10.0782 -10.0773 -10.0773 -9.2309 -9.2309 -9.2270 -9.2270 -9.1858 -9.1858 -9.1840 -9.1840 -9.1420 -9.1420 -9.1374 -9.1374 -9.0589 -9.0589 -9.0587 -9.0587 -9.0534 -9.0534 -9.0531 -9.0531 -9.0423 -9.0423 -9.0414 -9.0414 -2.6695 -2.6695 -2.6657 -2.6657 -0.7436 -0.7436 -0.7374 -0.7374 -0.7083 -0.7083 -0.6935 -0.6935 3.4500 3.4500 3.6726 3.6726 3.7099 3.7099 3.9997 3.9997 5.7191 5.7191 5.7801 5.7801 5.8633 5.8633 5.9464 5.9464 6.3184 6.3184 6.4282 6.4282 6.4997 6.4997 6.6429 6.6429 6.6554 6.6554 6.8427 6.8427 6.9351 6.9351 7.0976 7.0976 7.6048 7.6048 7.7026 7.7026 7.7493 7.7493 7.7982 7.7982 7.9197 7.9197 8.0035 8.0035 8.0846 8.0846 8.1575 8.1575 8.3554 8.3554 8.4791 8.4791 9.1689 9.1689 9.3517 9.3517 9.4272 9.4272 10.2646 10.2646 10.4897 10.4897 10.5759 10.5759 10.9070 10.9070 10.9858 10.9858 14.5279 14.5279 14.8396 14.8396 14.9225 14.9225 15.3462 15.3462 15.6709 15.6709 15.8413 15.8413 15.9256 15.9256 16.3864 16.3864 16.4762 16.4763 16.8488 16.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1425 ( 9769 PWs) bands (ev): -15.9192 -15.9192 -15.9192 -15.9192 -10.2458 -10.2458 -10.2423 -10.2423 -10.1955 -10.1955 -10.1949 -10.1949 -10.0875 -10.0875 -10.0863 -10.0863 -10.0782 -10.0782 -10.0773 -10.0773 -9.2309 -9.2309 -9.2270 -9.2270 -9.1858 -9.1858 -9.1840 -9.1840 -9.1420 -9.1420 -9.1374 -9.1374 -9.0589 -9.0589 -9.0587 -9.0587 -9.0534 -9.0534 -9.0531 -9.0531 -9.0423 -9.0423 -9.0414 -9.0414 -2.6694 -2.6694 -2.6658 -2.6658 -0.7434 -0.7434 -0.7385 -0.7385 -0.7044 -0.7044 -0.6967 -0.6967 3.4778 3.4778 3.5917 3.5917 3.7782 3.7782 4.0036 4.0036 5.6350 5.6350 5.7889 5.7889 5.8809 5.8809 5.9788 5.9788 6.3166 6.3166 6.4320 6.4320 6.5076 6.5076 6.5909 6.5909 6.6610 6.6610 6.8659 6.8659 6.9119 6.9119 7.0895 7.0895 7.5956 7.5956 7.6434 7.6434 7.7588 7.7588 7.8208 7.8208 7.9173 7.9173 8.0165 8.0165 8.0866 8.0866 8.1551 8.1551 8.3303 8.3303 8.5423 8.5423 9.1449 9.1449 9.3090 9.3090 9.7342 9.7342 10.2005 10.2005 10.4791 10.4791 10.6067 10.6067 10.8815 10.8815 10.9970 10.9970 14.0097 14.0097 14.1714 14.1714 15.1456 15.1456 15.4279 15.4279 15.8236 15.8236 15.9046 15.9046 16.1030 16.1030 16.4294 16.4294 16.5932 16.5932 16.7599 16.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7017 ev ! total energy = -1118.07199711 Ry Harris-Foulkes estimate = -1118.07199711 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.98812141 Ry hartree contribution = 231.35859313 Ry xc contribution = -360.32132809 Ry ewald contribution = -722.12069432 Ry smearing contrib. (-TS) = -0.00044642 Ry convergence has been achieved in 12 iterations Writing output data file BaxSnAux2.save init_run : 3.07s CPU 3.34s WALL ( 1 calls) electrons : 112.72s CPU 118.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.16s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 94.96s CPU 96.14s WALL ( 13 calls) sum_band : 13.82s CPU 16.47s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 3.90s CPU 6.47s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.32s WALL ( 324 calls) cegterg : 89.41s CPU 90.47s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.91s WALL ( 156 calls) addusdens : 2.73s CPU 5.31s WALL ( 13 calls) Called by *egterg: h_psi : 45.00s CPU 45.41s WALL ( 785 calls) s_psi : 6.88s CPU 6.90s WALL ( 785 calls) g_psi : 0.14s CPU 0.13s WALL ( 617 calls) cdiaghg : 26.03s CPU 26.30s WALL ( 761 calls) cegterg:over : 4.70s CPU 4.71s WALL ( 617 calls) cegterg:upda : 4.10s CPU 4.14s WALL ( 617 calls) cegterg:last : 1.46s CPU 1.47s WALL ( 156 calls) cdiaghg:chol : 1.67s CPU 1.66s WALL ( 761 calls) cdiaghg:inve : 1.22s CPU 1.29s WALL ( 761 calls) cdiaghg:para : 2.36s CPU 2.37s WALL ( 1522 calls) Called by h_psi: h_psi:vloc : 32.18s CPU 32.61s WALL ( 785 calls) h_psi:vnl : 12.56s CPU 12.59s WALL ( 785 calls) add_vuspsi : 6.78s CPU 6.78s WALL ( 785 calls) General routines calbec : 7.91s CPU 7.92s WALL ( 941 calls) fft : 0.32s CPU 0.37s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 34.81s CPU 35.24s WALL ( 286644 calls) interpolate : 0.11s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 12.93s CPU 13.23s WALL ( 287145 calls) PWSCF : 2m 1.17s CPU 2m 9.87s WALL This run was terminated on: 19:45:56 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=