Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:51:37 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 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 16 4 1806 1040 148 Max 25 17 5 1814 1059 167 Sum 1741 1201 341 130357 75679 11247 bravais-lattice index = 14 lattice parameter (alat) = 8.8628 a.u. unit-cell volume = 1681.7913 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 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)= 8.862815 celldm(2)= 1.000000 celldm(3)= 2.415778 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 2.415778 ) 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 0.413945 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 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 0.1379818), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1379818), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1379818), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1379818), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1379818), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1379818), 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: 130357 G-vectors FFT dimensions: ( 48, 48, 120) Smooth grid: 75679 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 264, 148) NL pseudopotentials 0.69 Mb ( 132, 342) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1814) G-vector shells 0.01 Mb ( 919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 264, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.54 Mb ( 342, 2, 148) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.94787, renormalised to 124.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 7.8 total cpu time spent up to now is 30.0 secs total energy = -1370.76057898 Ry Harris-Foulkes estimate = -1370.82987450 Ry estimated scf accuracy < 0.10776865 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 4.9 total cpu time spent up to now is 42.6 secs total energy = -1370.65566292 Ry Harris-Foulkes estimate = -1370.97394820 Ry estimated scf accuracy < 1.37946926 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 5.2 total cpu time spent up to now is 53.2 secs total energy = -1370.79832121 Ry Harris-Foulkes estimate = -1370.82659372 Ry estimated scf accuracy < 0.11279800 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 2.3 total cpu time spent up to now is 60.6 secs total energy = -1370.81378709 Ry Harris-Foulkes estimate = -1370.81704039 Ry estimated scf accuracy < 0.01609036 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 2.9 total cpu time spent up to now is 68.4 secs total energy = -1370.81536170 Ry Harris-Foulkes estimate = -1370.81569611 Ry estimated scf accuracy < 0.00081235 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 6.9 total cpu time spent up to now is 80.0 secs total energy = -1370.81554517 Ry Harris-Foulkes estimate = -1370.81561517 Ry estimated scf accuracy < 0.00023535 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 87.2 secs total energy = -1370.81557199 Ry Harris-Foulkes estimate = -1370.81557725 Ry estimated scf accuracy < 0.00001421 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs total energy = -1370.81557528 Ry Harris-Foulkes estimate = -1370.81557591 Ry estimated scf accuracy < 0.00000187 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.8 secs total energy = -1370.81557559 Ry Harris-Foulkes estimate = -1370.81557586 Ry estimated scf accuracy < 0.00000095 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 111.2 secs total energy = -1370.81557572 Ry Harris-Foulkes estimate = -1370.81557573 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 3.7 total cpu time spent up to now is 121.2 secs total energy = -1370.81557573 Ry Harris-Foulkes estimate = -1370.81557573 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 3.8 total cpu time spent up to now is 129.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9403 PWs) bands (ev): -17.3892 -17.3892 -17.3885 -17.3885 -11.4464 -11.4464 -11.4101 -11.4101 -11.3541 -11.3541 -11.3499 -11.3499 -11.1065 -11.1065 -11.1057 -11.1057 -11.1052 -11.1052 -11.1031 -11.1031 -10.4427 -10.4427 -10.4201 -10.4201 -10.3318 -10.3318 -10.3160 -10.3160 -10.3014 -10.3014 -10.2855 -10.2855 -10.0774 -10.0774 -10.0749 -10.0749 -10.0722 -10.0722 -10.0703 -10.0703 -10.0695 -10.0695 -10.0686 -10.0686 -4.0944 -4.0944 -4.0627 -4.0627 -2.2648 -2.2648 -2.1311 -2.1311 -2.0045 -2.0045 -1.9970 -1.9970 0.2048 0.2048 1.5894 1.5894 2.3947 2.3947 2.5288 2.5288 2.7334 2.7334 2.7548 2.7548 2.7956 2.7956 3.0232 3.0232 3.0306 3.0306 3.0724 3.0724 3.0911 3.0911 3.0950 3.0950 3.1103 3.1103 3.1449 3.1449 3.1793 3.1793 3.1819 3.1819 3.2638 3.2638 3.4570 3.4570 3.4799 3.4799 3.5288 3.5288 3.5624 3.5624 3.5659 3.5659 3.7270 3.7270 6.0530 6.0530 6.4531 6.4531 6.6037 6.6037 7.5144 7.5144 7.7185 7.7185 8.6945 8.6945 8.8790 8.8790 9.2586 9.2586 10.3034 10.3034 10.5765 10.5765 10.6874 10.6874 11.0372 11.0372 11.3589 11.3589 11.9689 11.9689 12.0949 12.0949 12.2185 12.2185 12.4542 12.4542 12.8136 12.8136 12.8807 12.8807 13.4351 13.4351 13.7669 13.7669 13.9420 13.9420 14.0431 14.0431 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 0.4896 0.4896 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 9447 PWs) bands (ev): -17.3890 -17.3890 -17.3887 -17.3887 -11.4464 -11.4464 -11.4101 -11.4101 -11.3542 -11.3542 -11.3499 -11.3499 -11.1065 -11.1065 -11.1057 -11.1057 -11.1052 -11.1052 -11.1031 -11.1031 -10.4427 -10.4427 -10.4201 -10.4201 -10.3318 -10.3318 -10.3160 -10.3160 -10.3014 -10.3014 -10.2855 -10.2855 -10.0774 -10.0774 -10.0749 -10.0749 -10.0722 -10.0722 -10.0703 -10.0703 -10.0695 -10.0695 -10.0686 -10.0686 -4.0875 -4.0875 -4.0695 -4.0695 -2.2410 -2.2410 -2.1607 -2.1607 -2.0035 -2.0035 -1.9981 -1.9981 0.2545 0.2545 1.4746 1.4746 2.4289 2.4289 2.5288 2.5288 2.7406 2.7406 2.7546 2.7546 2.7853 2.7853 3.0219 3.0219 3.0307 3.0307 3.0722 3.0722 3.0962 3.0962 3.0971 3.0971 3.1082 3.1082 3.1426 3.1426 3.1448 3.1448 3.1816 3.1816 3.2813 3.2813 3.4570 3.4570 3.4644 3.4644 3.5287 3.5287 3.5623 3.5623 3.6020 3.6020 3.9324 3.9324 5.3293 5.3293 6.4535 6.4535 7.5163 7.5163 7.6565 7.6565 7.7202 7.7202 8.6875 8.6875 8.8682 8.8682 9.1835 9.1835 9.3570 9.3570 10.6907 10.6907 10.8163 10.8163 11.0458 11.0458 11.4256 11.4256 11.6204 11.6204 11.9946 11.9946 12.0354 12.0354 12.1686 12.1686 13.3252 13.3252 13.5417 13.5417 13.7666 13.7666 13.9626 13.9626 14.0138 14.0138 14.2563 14.2563 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9449 PWs) bands (ev): -17.3860 -17.3860 -17.3855 -17.3855 -11.4400 -11.4400 -11.4104 -11.4104 -11.3532 -11.3532 -11.3499 -11.3499 -11.1063 -11.1063 -11.1055 -11.1055 -11.1050 -11.1050 -11.1031 -11.1031 -10.4349 -10.4349 -10.4129 -10.4129 -10.3277 -10.3277 -10.3242 -10.3242 -10.3153 -10.3153 -10.2901 -10.2901 -10.0768 -10.0768 -10.0744 -10.0744 -10.0725 -10.0725 -10.0703 -10.0703 -10.0693 -10.0693 -10.0685 -10.0685 -4.1037 -4.1037 -4.0802 -4.0802 -2.2554 -2.2554 -2.1614 -2.1614 -2.0494 -2.0494 -2.0391 -2.0391 0.4809 0.4809 1.7705 1.7705 2.4515 2.4515 2.4645 2.4645 2.7419 2.7419 2.7683 2.7683 2.8103 2.8103 3.0092 3.0092 3.0449 3.0449 3.0855 3.0855 3.1020 3.1020 3.1084 3.1084 3.1299 3.1299 3.1496 3.1496 3.1618 3.1618 3.1978 3.1978 3.2908 3.2908 3.4438 3.4438 3.4708 3.4708 3.5234 3.5234 3.5269 3.5269 3.5840 3.5840 3.9069 3.9069 4.9442 4.9442 6.0431 6.0431 6.7497 6.7497 7.3880 7.3880 7.8873 7.8873 8.6852 8.6852 8.9661 8.9661 9.3341 9.3341 10.0436 10.0436 10.4875 10.4875 10.5962 10.5962 10.8141 10.8141 11.6115 11.6115 11.8523 11.8523 11.9960 11.9960 12.2795 12.2795 12.4517 12.4517 12.7079 12.7079 12.7583 12.7583 12.8329 12.8329 13.2332 13.2332 14.2359 14.2359 14.2871 14.2871 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 0.9985 0.9985 0.1832 0.1832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 9433 PWs) bands (ev): -17.3859 -17.3859 -17.3856 -17.3856 -11.4400 -11.4400 -11.4104 -11.4104 -11.3532 -11.3532 -11.3499 -11.3499 -11.1063 -11.1063 -11.1055 -11.1055 -11.1050 -11.1050 -11.1031 -11.1031 -10.4349 -10.4349 -10.4129 -10.4129 -10.3277 -10.3277 -10.3242 -10.3242 -10.3153 -10.3153 -10.2901 -10.2901 -10.0768 -10.0768 -10.0744 -10.0744 -10.0725 -10.0725 -10.0703 -10.0703 -10.0693 -10.0693 -10.0685 -10.0685 -4.0986 -4.0986 -4.0852 -4.0852 -2.2383 -2.2383 -2.1819 -2.1819 -2.0472 -2.0472 -2.0402 -2.0402 0.5115 0.5115 1.7032 1.7032 2.4428 2.4428 2.4874 2.4874 2.7479 2.7479 2.7671 2.7671 2.7996 2.7996 3.0096 3.0096 3.0440 3.0440 3.0857 3.0857 3.0985 3.0985 3.1100 3.1100 3.1312 3.1312 3.1444 3.1444 3.1563 3.1563 3.1857 3.1857 3.2964 3.2964 3.4475 3.4475 3.4669 3.4669 3.5242 3.5242 3.5261 3.5261 3.5840 3.5840 4.0772 4.0772 4.8596 4.8596 5.7076 5.7076 7.0637 7.0637 7.7256 7.7256 7.8900 7.8900 8.6840 8.6840 8.9485 8.9485 9.1304 9.1304 9.6653 9.6653 10.4132 10.4132 10.5848 10.5848 10.7511 10.7511 11.5345 11.5345 11.7614 11.7614 11.8714 11.8714 12.2662 12.2662 12.4734 12.4734 12.8736 12.8736 13.0796 13.0796 13.7151 13.7151 13.7483 13.7483 13.9760 13.9760 14.1413 14.1413 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 0.3415 0.3415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9470 PWs) bands (ev): -17.3808 -17.3808 -17.3806 -17.3806 -11.4258 -11.4258 -11.4144 -11.4144 -11.3514 -11.3514 -11.3502 -11.3502 -11.1060 -11.1060 -11.1056 -11.1056 -11.1041 -11.1041 -11.1033 -11.1033 -10.4135 -10.4135 -10.4003 -10.4003 -10.3445 -10.3445 -10.3408 -10.3408 -10.3165 -10.3165 -10.3021 -10.3021 -10.0757 -10.0757 -10.0743 -10.0743 -10.0726 -10.0726 -10.0720 -10.0720 -10.0680 -10.0680 -10.0676 -10.0676 -4.1206 -4.1206 -4.1129 -4.1129 -2.2761 -2.2761 -2.2560 -2.2560 -2.0627 -2.0627 -2.0474 -2.0474 1.1981 1.1981 2.0454 2.0454 2.2183 2.2183 2.4926 2.4926 2.7639 2.7639 2.7826 2.7826 2.8684 2.8684 2.9621 2.9621 3.0722 3.0722 3.0944 3.0944 3.1280 3.1280 3.1397 3.1397 3.1574 3.1574 3.1663 3.1663 3.1813 3.1813 3.2550 3.2550 3.3025 3.3025 3.4628 3.4628 3.4768 3.4768 3.4999 3.4999 3.5199 3.5199 3.5787 3.5787 3.6285 3.6285 4.0159 4.0159 5.7431 5.7431 6.4927 6.4927 7.4366 7.4366 8.4531 8.4531 8.6698 8.6698 8.7749 8.7749 9.5126 9.5126 9.5534 9.5534 9.6476 9.6476 9.8154 9.8154 10.6125 10.6125 10.7862 10.7862 11.4684 11.4684 12.1916 12.1916 12.4338 12.4338 13.0145 13.0145 13.1085 13.1085 13.3308 13.3308 13.5552 13.5552 13.7990 13.7990 13.9990 13.9990 14.1882 14.1882 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 0.0634 0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1380 ( 9444 PWs) bands (ev): -17.3807 -17.3807 -17.3806 -17.3806 -11.4258 -11.4258 -11.4144 -11.4144 -11.3514 -11.3514 -11.3502 -11.3502 -11.1060 -11.1060 -11.1056 -11.1056 -11.1041 -11.1041 -11.1033 -11.1033 -10.4135 -10.4135 -10.4003 -10.4003 -10.3445 -10.3445 -10.3408 -10.3408 -10.3165 -10.3165 -10.3021 -10.3021 -10.0757 -10.0757 -10.0743 -10.0743 -10.0726 -10.0726 -10.0720 -10.0720 -10.0680 -10.0680 -10.0676 -10.0676 -4.1190 -4.1190 -4.1146 -4.1146 -2.2732 -2.2732 -2.2610 -2.2610 -2.0582 -2.0582 -2.0489 -2.0489 1.2029 1.2029 2.0414 2.0414 2.2160 2.2160 2.4953 2.4953 2.7664 2.7664 2.7782 2.7782 2.8637 2.8637 2.9632 2.9632 3.0709 3.0709 3.0929 3.0929 3.1274 3.1274 3.1381 3.1381 3.1618 3.1618 3.1683 3.1683 3.1820 3.1820 3.2440 3.2440 3.3018 3.3018 3.4629 3.4629 3.4770 3.4770 3.4983 3.4983 3.5201 3.5201 3.5604 3.5604 3.6250 3.6250 4.0108 4.0108 6.0030 6.0030 6.5250 6.5250 7.1577 7.1577 7.8569 7.8569 8.6452 8.6452 9.2382 9.2382 9.3953 9.3953 9.7431 9.7431 10.0535 10.0535 10.2949 10.2949 10.5924 10.5924 10.7054 10.7054 11.4078 11.4078 11.5664 11.5664 12.1855 12.1855 12.3960 12.3960 12.4226 12.4226 13.0375 13.0375 14.1963 14.1963 14.2285 14.2285 14.3014 14.3014 14.5713 14.5713 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 0.2287 0.2287 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 k = 0.2000 0.2000-0.0000 ( 9424 PWs) bands (ev): -17.3829 -17.3829 -17.3825 -17.3825 -11.4359 -11.4359 -11.4115 -11.4115 -11.3523 -11.3523 -11.3500 -11.3500 -11.1058 -11.1058 -11.1054 -11.1054 -11.1046 -11.1046 -11.1033 -11.1033 -10.4296 -10.4296 -10.4091 -10.4091 -10.3328 -10.3328 -10.3288 -10.3288 -10.3195 -10.3195 -10.2888 -10.2888 -10.0766 -10.0766 -10.0739 -10.0739 -10.0718 -10.0718 -10.0712 -10.0712 -10.0686 -10.0686 -10.0683 -10.0683 -4.1115 -4.1115 -4.0938 -4.0938 -2.2319 -2.2319 -2.1574 -2.1574 -2.1017 -2.1017 -2.0974 -2.0974 0.7348 0.7348 1.9332 1.9332 2.4207 2.4207 2.4984 2.4984 2.7517 2.7517 2.7773 2.7773 2.8241 2.8241 3.0103 3.0103 3.0555 3.0555 3.0785 3.0785 3.1114 3.1114 3.1268 3.1268 3.1393 3.1393 3.1603 3.1603 3.1634 3.1634 3.2073 3.2073 3.3107 3.3107 3.4391 3.4391 3.4710 3.4710 3.5097 3.5097 3.5340 3.5340 3.5662 3.5662 4.0272 4.0272 4.8830 4.8830 5.4997 5.4997 6.7020 6.7020 6.9597 6.9597 7.0628 7.0628 8.6714 8.6714 9.2070 9.2070 9.4217 9.4217 9.5986 9.5986 9.9876 9.9876 10.2642 10.2642 10.4714 10.4714 11.6892 11.6892 11.9506 11.9506 12.0634 12.0634 12.8067 12.8067 12.8242 12.8242 13.0992 13.0992 13.2181 13.2181 13.7885 13.7885 13.9530 13.9530 14.1427 14.1427 14.4618 14.4618 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 0.9995 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 k = 0.2000 0.2000 0.1380 ( 9444 PWs) bands (ev): -17.3828 -17.3828 -17.3826 -17.3826 -11.4359 -11.4359 -11.4115 -11.4115 -11.3523 -11.3523 -11.3500 -11.3500 -11.1058 -11.1058 -11.1054 -11.1054 -11.1046 -11.1046 -11.1033 -11.1033 -10.4296 -10.4296 -10.4091 -10.4091 -10.3328 -10.3328 -10.3288 -10.3288 -10.3195 -10.3195 -10.2888 -10.2888 -10.0767 -10.0767 -10.0739 -10.0739 -10.0718 -10.0718 -10.0712 -10.0712 -10.0686 -10.0686 -10.0683 -10.0683 -4.1078 -4.1078 -4.0975 -4.0975 -2.2191 -2.2191 -2.1752 -2.1752 -2.0992 -2.0992 -2.0959 -2.0959 0.7542 0.7542 1.8945 1.8945 2.4156 2.4156 2.5111 2.5111 2.7577 2.7577 2.7766 2.7766 2.8134 2.8134 3.0096 3.0096 3.0545 3.0545 3.0787 3.0787 3.1097 3.1097 3.1288 3.1288 3.1387 3.1387 3.1555 3.1555 3.1634 3.1634 3.1973 3.1973 3.3091 3.3091 3.4433 3.4433 3.4680 3.4680 3.5089 3.5089 3.5302 3.5302 3.5651 3.5651 4.1590 4.1590 4.8831 4.8831 5.1952 5.1952 6.9464 6.9464 7.0002 7.0002 7.4785 7.4785 8.2614 8.2614 8.8156 8.8156 9.5183 9.5183 9.6716 9.6716 9.8078 9.8078 10.2280 10.2280 10.5002 10.5002 11.7912 11.7912 12.1337 12.1337 12.4747 12.4747 12.7376 12.7376 12.8683 12.8683 12.9379 12.9379 13.3554 13.3554 13.4968 13.4968 14.0265 14.0266 14.2125 14.2125 14.5552 14.5553 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9409 PWs) bands (ev): -17.3779 -17.3779 -17.3778 -17.3778 -11.4262 -11.4262 -11.4166 -11.4166 -11.3510 -11.3510 -11.3500 -11.3500 -11.1056 -11.1056 -11.1051 -11.1051 -11.1042 -11.1042 -11.1031 -11.1031 -10.4161 -10.4161 -10.4054 -10.4054 -10.3470 -10.3470 -10.3433 -10.3433 -10.3079 -10.3079 -10.2950 -10.2950 -10.0761 -10.0761 -10.0746 -10.0746 -10.0722 -10.0722 -10.0704 -10.0704 -10.0682 -10.0682 -10.0669 -10.0669 -4.1260 -4.1260 -4.1196 -4.1196 -2.2435 -2.2435 -2.2311 -2.2311 -2.1177 -2.1177 -2.1028 -2.1028 1.4070 1.4070 2.1397 2.1397 2.2978 2.2978 2.5035 2.5035 2.7753 2.7753 2.7888 2.7888 2.8793 2.8793 2.9808 2.9808 3.0805 3.0805 3.0975 3.0975 3.1064 3.1064 3.1299 3.1299 3.1617 3.1617 3.1674 3.1674 3.2237 3.2237 3.2793 3.2793 3.3246 3.3246 3.4414 3.4414 3.4725 3.4725 3.5139 3.5139 3.5304 3.5304 3.6413 3.6413 3.7224 3.7224 4.0782 4.0782 5.7048 5.7048 6.2491 6.2491 6.4718 6.4718 7.6229 7.6229 7.7676 7.7676 8.7871 8.7871 8.8638 8.8638 8.9240 8.9240 9.3646 9.3646 9.4768 9.4768 11.8138 11.8138 11.9724 11.9724 12.1925 12.1925 12.4264 12.4264 12.7511 12.7511 13.1437 13.1437 13.3131 13.3131 13.7164 13.7164 13.7983 13.7983 14.0924 14.0924 14.3454 14.3454 14.9586 14.9586 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1380 ( 9454 PWs) bands (ev): -17.3779 -17.3779 -17.3778 -17.3778 -11.4262 -11.4262 -11.4166 -11.4166 -11.3510 -11.3510 -11.3500 -11.3500 -11.1056 -11.1056 -11.1051 -11.1051 -11.1042 -11.1042 -11.1031 -11.1031 -10.4161 -10.4161 -10.4054 -10.4054 -10.3470 -10.3470 -10.3433 -10.3433 -10.3079 -10.3079 -10.2950 -10.2950 -10.0761 -10.0761 -10.0746 -10.0746 -10.0722 -10.0722 -10.0704 -10.0704 -10.0682 -10.0682 -10.0669 -10.0669 -4.1250 -4.1250 -4.1206 -4.1206 -2.2423 -2.2423 -2.2345 -2.2345 -2.1134 -2.1134 -2.1043 -2.1043 1.4110 1.4110 2.1415 2.1415 2.2941 2.2941 2.5070 2.5070 2.7771 2.7771 2.7864 2.7864 2.8759 2.8759 2.9809 2.9809 3.0793 3.0793 3.0961 3.0961 3.1084 3.1084 3.1280 3.1280 3.1646 3.1646 3.1719 3.1719 3.2244 3.2244 3.2753 3.2753 3.3181 3.3181 3.4409 3.4409 3.4729 3.4729 3.5133 3.5133 3.5299 3.5299 3.6236 3.6236 3.7254 3.7254 4.0677 4.0677 5.6656 5.6656 6.2381 6.2381 6.8215 6.8215 7.3910 7.3910 7.7272 7.7272 8.5425 8.5425 8.6762 8.6762 9.2721 9.2721 9.4202 9.4202 9.6233 9.6233 11.4370 11.4370 11.8727 11.8727 12.0146 12.0146 12.6439 12.6439 12.9586 12.9586 13.3187 13.3187 13.4638 13.4638 13.5876 13.5876 13.8885 13.8885 14.3651 14.3651 14.4650 14.4650 14.4925 14.4925 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9468 PWs) bands (ev): -17.3733 -17.3733 -17.3733 -17.3733 -11.4254 -11.4254 -11.4215 -11.4215 -11.3502 -11.3502 -11.3497 -11.3497 -11.1052 -11.1052 -11.1047 -11.1047 -11.1036 -11.1036 -11.1027 -11.1027 -10.4185 -10.4185 -10.4145 -10.4145 -10.3484 -10.3484 -10.3465 -10.3465 -10.2937 -10.2937 -10.2883 -10.2883 -10.0766 -10.0766 -10.0759 -10.0759 -10.0705 -10.0705 -10.0690 -10.0690 -10.0674 -10.0674 -10.0661 -10.0661 -4.1368 -4.1368 -4.1336 -4.1336 -2.2168 -2.2168 -2.2126 -2.2126 -2.1718 -2.1718 -2.1583 -2.1583 1.9074 1.9074 2.2197 2.2197 2.4228 2.4228 2.4905 2.4905 2.7962 2.7962 2.8013 2.8013 2.9277 2.9277 2.9987 2.9987 3.0800 3.0800 3.0937 3.0937 3.1011 3.1011 3.1189 3.1189 3.1698 3.1698 3.1721 3.1721 3.3010 3.3010 3.3538 3.3538 3.4211 3.4211 3.4381 3.4381 3.4512 3.4512 3.5426 3.5426 3.5490 3.5490 3.8636 3.8636 3.9701 3.9701 4.0162 4.0162 4.8916 4.8916 5.5185 5.5185 6.0369 6.0369 6.2840 6.2840 7.6032 7.6032 8.2260 8.2260 8.6349 8.6349 8.6908 8.6908 8.9078 8.9078 9.0014 9.0014 11.8401 11.8401 12.3265 12.3265 12.5489 12.5489 13.1487 13.1487 13.4378 13.4378 13.5921 13.5921 14.2235 14.2235 14.6081 14.6081 14.8293 14.8293 14.9976 14.9976 15.0500 15.0500 15.4130 15.4134 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1380 ( 9448 PWs) bands (ev): -17.3733 -17.3733 -17.3733 -17.3733 -11.4254 -11.4254 -11.4215 -11.4215 -11.3502 -11.3502 -11.3497 -11.3497 -11.1052 -11.1052 -11.1047 -11.1047 -11.1036 -11.1036 -11.1027 -11.1027 -10.4185 -10.4185 -10.4145 -10.4145 -10.3484 -10.3484 -10.3465 -10.3465 -10.2937 -10.2937 -10.2883 -10.2883 -10.0766 -10.0766 -10.0759 -10.0759 -10.0705 -10.0705 -10.0690 -10.0690 -10.0674 -10.0674 -10.0661 -10.0661 -4.1366 -4.1366 -4.1339 -4.1339 -2.2163 -2.2163 -2.2142 -2.2142 -2.1685 -2.1685 -2.1607 -2.1607 1.9088 1.9088 2.2211 2.2211 2.4217 2.4217 2.4974 2.4974 2.7953 2.7953 2.8026 2.8026 2.9265 2.9265 2.9982 2.9982 3.0803 3.0803 3.0948 3.0948 3.1039 3.1039 3.1201 3.1201 3.1712 3.1712 3.1763 3.1763 3.2995 3.2995 3.3519 3.3519 3.4211 3.4211 3.4404 3.4404 3.4552 3.4552 3.5426 3.5426 3.5492 3.5492 3.8229 3.8229 4.0108 4.0108 4.0475 4.0475 4.7024 4.7024 5.6170 5.6170 6.0319 6.0319 6.2807 6.2807 7.8662 7.8662 8.2478 8.2478 8.5924 8.5924 8.7067 8.7067 8.8292 8.8292 8.9828 8.9828 11.4491 11.4491 11.6602 11.6602 12.8961 12.8961 13.3410 13.3410 13.7719 13.7719 13.8601 13.8601 14.3207 14.3207 14.4757 14.4757 14.5300 14.5300 15.1198 15.1198 15.4225 15.4225 15.6484 15.6485 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5759 ev ! total energy = -1370.81557573 Ry Harris-Foulkes estimate = -1370.81557573 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -588.05247414 Ry hartree contribution = 409.42680331 Ry xc contribution = -421.97755600 Ry ewald contribution = -770.21199540 Ry smearing contrib. (-TS) = -0.00035349 Ry convergence has been achieved in 12 iterations Writing output data file BaxZnSnx2.save init_run : 2.93s CPU 3.09s WALL ( 1 calls) electrons : 120.72s CPU 121.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.35s CPU 2.41s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 104.87s CPU 105.86s WALL ( 13 calls) sum_band : 13.72s CPU 13.91s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 2.09s CPU 2.11s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 324 calls) cegterg : 102.70s CPU 103.56s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.94s WALL ( 156 calls) addusdens : 0.99s CPU 1.00s WALL ( 13 calls) Called by *egterg: h_psi : 55.13s CPU 55.97s WALL ( 809 calls) s_psi : 5.66s CPU 5.62s WALL ( 809 calls) g_psi : 0.04s CPU 0.06s WALL ( 641 calls) cdiaghg : 34.16s CPU 34.27s WALL ( 785 calls) cegterg:over : 4.05s CPU 4.00s WALL ( 641 calls) cegterg:upda : 2.56s CPU 2.56s WALL ( 641 calls) cegterg:last : 1.03s CPU 0.99s WALL ( 156 calls) cdiaghg:chol : 1.40s CPU 1.44s WALL ( 785 calls) cdiaghg:inve : 1.21s CPU 1.16s WALL ( 785 calls) cdiaghg:para : 2.41s CPU 2.48s WALL ( 1570 calls) Called by h_psi: h_psi:vloc : 45.31s CPU 46.17s WALL ( 809 calls) h_psi:vnl : 9.67s CPU 9.68s WALL ( 809 calls) add_vuspsi : 5.05s CPU 5.07s WALL ( 809 calls) General routines calbec : 6.31s CPU 6.33s WALL ( 965 calls) fft : 0.22s CPU 0.21s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 52.48s CPU 53.44s WALL ( 286636 calls) interpolate : 0.10s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 38.18s CPU 38.65s WALL ( 287137 calls) PWSCF : 2m10.68s CPU 2m14.58s WALL This run was terminated on: 23:53:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=