Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:51:39 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 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 44 34 9 1544 1034 149 Max 45 35 10 1551 1045 156 Sum 3217 2479 673 111437 74943 10895 bravais-lattice index = 14 lattice parameter (alat) = 13.6588 a.u. unit-cell volume = 1669.7803 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 13.658750 celldm(2)= 1.000000 celldm(3)= 0.756651 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.756651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.321613 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3783257 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3783257 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2643225), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5286451), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2643225), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5286451), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2643225), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5286451), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2643225), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5286451), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 111437 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 74943 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 270, 124) NL pseudopotentials 0.56 Mb ( 135, 274) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1546) G-vector shells 0.01 Mb ( 778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 270, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.04 Mb ( 274, 2, 124) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.95936, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 7.9 total cpu time spent up to now is 27.6 secs total energy = -1103.31042141 Ry Harris-Foulkes estimate = -1103.36740901 Ry estimated scf accuracy < 0.08432887 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-05, avg # of iterations = 4.4 total cpu time spent up to now is 38.2 secs total energy = -1103.31591172 Ry Harris-Foulkes estimate = -1103.38164195 Ry estimated scf accuracy < 0.14792708 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-05, avg # of iterations = 3.8 total cpu time spent up to now is 46.5 secs total energy = -1103.34571300 Ry Harris-Foulkes estimate = -1103.34672995 Ry estimated scf accuracy < 0.00300622 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 5.2 total cpu time spent up to now is 56.2 secs total energy = -1103.34662851 Ry Harris-Foulkes estimate = -1103.34667402 Ry estimated scf accuracy < 0.00021186 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 63.1 secs total energy = -1103.34666468 Ry Harris-Foulkes estimate = -1103.34666604 Ry estimated scf accuracy < 0.00000645 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 3.6 total cpu time spent up to now is 72.3 secs total energy = -1103.34666765 Ry Harris-Foulkes estimate = -1103.34666769 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 2.5 total cpu time spent up to now is 80.9 secs total energy = -1103.34666775 Ry Harris-Foulkes estimate = -1103.34666776 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 2.9 total cpu time spent up to now is 88.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9371 PWs) bands (ev): -17.6910 -17.6910 -17.6795 -17.6795 -11.6382 -11.6382 -11.6256 -11.6256 -11.6222 -11.6222 -11.6208 -11.6208 -11.6093 -11.6093 -11.6053 -11.6053 -11.5978 -11.5978 -11.5922 -11.5922 -11.5887 -11.5887 -11.5849 -11.5849 -11.5712 -11.5712 -11.5712 -11.5712 -10.6216 -10.6216 -10.6210 -10.6210 -10.6174 -10.6174 -10.6164 -10.6164 -10.5980 -10.5980 -10.5977 -10.5977 -10.5832 -10.5832 -10.5815 -10.5815 -10.5789 -10.5789 -10.5763 -10.5763 -10.5588 -10.5588 -10.5425 -10.5425 -10.5388 -10.5388 -10.4988 -10.4988 -10.4960 -10.4960 -10.4894 -10.4894 -10.4747 -10.4747 -10.4508 -10.4508 -4.4349 -4.4349 -4.3721 -4.3721 -2.5103 -2.5103 -2.4561 -2.4561 -2.4116 -2.4116 -2.3545 -2.3545 -0.2537 -0.2537 2.8683 2.8683 2.9131 2.9131 3.8772 3.8772 5.4729 5.4729 5.5007 5.5007 6.3478 6.3478 6.4977 6.4977 7.9206 7.9206 8.7369 8.7369 8.7817 8.7817 8.9244 8.9244 8.9431 8.9431 10.2327 10.2327 10.5112 10.5112 10.6173 10.6173 10.6357 10.6357 11.5705 11.5705 12.4750 12.4750 12.5331 12.5331 12.6191 12.6191 13.5078 13.5078 13.5927 13.5927 13.8110 13.8110 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2643 ( 9359 PWs) bands (ev): -17.6895 -17.6895 -17.6803 -17.6803 -11.6343 -11.6343 -11.6254 -11.6254 -11.6252 -11.6252 -11.6196 -11.6196 -11.6128 -11.6128 -11.6043 -11.6043 -11.6020 -11.6020 -11.5944 -11.5944 -11.5868 -11.5868 -11.5805 -11.5805 -11.5726 -11.5726 -11.5708 -11.5708 -10.6367 -10.6367 -10.6258 -10.6258 -10.6146 -10.6146 -10.6141 -10.6141 -10.6052 -10.6052 -10.5937 -10.5937 -10.5882 -10.5882 -10.5704 -10.5704 -10.5681 -10.5681 -10.5652 -10.5652 -10.5583 -10.5583 -10.5472 -10.5472 -10.5358 -10.5358 -10.5068 -10.5068 -10.5034 -10.5034 -10.4804 -10.4804 -10.4705 -10.4705 -10.4528 -10.4528 -4.4330 -4.4330 -4.3825 -4.3825 -2.4937 -2.4937 -2.4701 -2.4701 -2.4134 -2.4134 -2.3930 -2.3930 -0.0151 -0.0151 3.0034 3.0034 3.0319 3.0319 3.0697 3.0697 5.1065 5.1065 5.1183 5.1183 6.6128 6.6128 7.2757 7.2757 7.8536 7.8536 7.8607 7.8607 8.4536 8.4536 9.0428 9.0428 9.1988 9.1988 10.6511 10.6511 10.6575 10.6575 11.8085 11.8085 12.1597 12.1597 12.2960 12.2960 12.6405 12.6405 12.7042 12.7042 12.8252 12.8252 13.0183 13.0183 13.4724 13.4724 13.7316 13.7316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5286 ( 9358 PWs) bands (ev): -17.6861 -17.6861 -17.6825 -17.6825 -11.6262 -11.6262 -11.6241 -11.6241 -11.6234 -11.6234 -11.6227 -11.6227 -11.6191 -11.6191 -11.6117 -11.6117 -11.6017 -11.6017 -11.5983 -11.5983 -11.5819 -11.5819 -11.5769 -11.5769 -11.5740 -11.5740 -11.5711 -11.5711 -10.6363 -10.6363 -10.6329 -10.6329 -10.6274 -10.6274 -10.6221 -10.6221 -10.6045 -10.6045 -10.5943 -10.5943 -10.5758 -10.5758 -10.5635 -10.5635 -10.5609 -10.5609 -10.5560 -10.5560 -10.5557 -10.5557 -10.5430 -10.5430 -10.5426 -10.5426 -10.5228 -10.5228 -10.4899 -10.4899 -10.4703 -10.4703 -10.4664 -10.4664 -10.4656 -10.4656 -4.4244 -4.4244 -4.4053 -4.4053 -2.4844 -2.4844 -2.4576 -2.4576 -2.4570 -2.4570 -2.4261 -2.4261 0.6613 0.6613 1.7084 1.7084 3.5179 3.5179 3.5389 3.5389 4.2816 4.2816 4.2886 4.2886 7.2573 7.2573 7.7358 7.7358 7.7448 7.7448 7.7809 7.7809 8.1719 8.1719 8.2634 8.2634 9.8925 9.8925 11.7506 11.7506 12.3820 12.3820 12.5489 12.5489 12.6591 12.6591 13.1452 13.1452 13.2528 13.2528 13.2697 13.2697 13.3075 13.3076 13.3497 13.3497 13.3630 13.3630 13.5060 13.5060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 9364 PWs) bands (ev): -17.6893 -17.6893 -17.6807 -17.6807 -11.6378 -11.6378 -11.6253 -11.6253 -11.6217 -11.6217 -11.6196 -11.6196 -11.6086 -11.6086 -11.6051 -11.6051 -11.5975 -11.5975 -11.5921 -11.5921 -11.5889 -11.5889 -11.5849 -11.5849 -11.5729 -11.5729 -11.5717 -11.5717 -10.6208 -10.6208 -10.6202 -10.6202 -10.6170 -10.6170 -10.6155 -10.6155 -10.5975 -10.5975 -10.5960 -10.5960 -10.5835 -10.5835 -10.5810 -10.5810 -10.5787 -10.5787 -10.5764 -10.5764 -10.5599 -10.5599 -10.5423 -10.5423 -10.5398 -10.5398 -10.5002 -10.5002 -10.4989 -10.4989 -10.4896 -10.4896 -10.4768 -10.4768 -10.4528 -10.4528 -4.4283 -4.4283 -4.3838 -4.3838 -2.5179 -2.5179 -2.4887 -2.4887 -2.4097 -2.4097 -2.3570 -2.3570 -0.0606 -0.0606 2.5923 2.5923 2.9469 2.9469 4.0163 4.0163 5.0494 5.0494 5.5696 5.5696 6.4217 6.4217 7.0432 7.0432 8.3243 8.3243 8.4999 8.4999 8.6700 8.6700 8.7696 8.7696 8.8956 8.8956 9.8535 9.8535 9.9424 9.9424 10.9344 10.9344 11.1802 11.1802 11.2952 11.2952 12.4386 12.4386 12.6545 12.6545 13.2611 13.2611 13.4498 13.4498 13.4721 13.4721 13.8402 13.8402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2643 ( 9364 PWs) bands (ev): -17.6881 -17.6881 -17.6812 -17.6812 -11.6339 -11.6339 -11.6251 -11.6251 -11.6247 -11.6247 -11.6186 -11.6186 -11.6122 -11.6122 -11.6041 -11.6041 -11.6017 -11.6017 -11.5942 -11.5942 -11.5870 -11.5870 -11.5812 -11.5812 -11.5736 -11.5736 -11.5714 -11.5714 -10.6358 -10.6358 -10.6249 -10.6249 -10.6143 -10.6143 -10.6136 -10.6136 -10.6038 -10.6038 -10.5927 -10.5927 -10.5879 -10.5879 -10.5710 -10.5710 -10.5683 -10.5683 -10.5649 -10.5649 -10.5585 -10.5585 -10.5474 -10.5474 -10.5368 -10.5368 -10.5081 -10.5081 -10.5049 -10.5049 -10.4822 -10.4822 -10.4724 -10.4724 -10.4548 -10.4548 -4.4278 -4.4278 -4.3919 -4.3919 -2.5230 -2.5230 -2.4704 -2.4704 -2.4368 -2.4368 -2.3708 -2.3708 0.1499 0.1499 2.7871 2.7871 3.0780 3.0780 3.1077 3.1077 4.8137 4.8137 5.1646 5.1646 7.1163 7.1163 7.5146 7.5146 7.7112 7.7112 7.8620 7.8620 8.5378 8.5378 9.1046 9.1046 9.3420 9.3420 10.2725 10.2725 10.4585 10.4585 10.7856 10.7856 11.8223 11.8223 12.5288 12.5288 12.6510 12.6510 12.7478 12.7478 12.9124 12.9124 13.0258 13.0258 13.4510 13.4510 13.6549 13.6550 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 0.9485 0.9485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5286 ( 9378 PWs) bands (ev): -17.6854 -17.6854 -17.6827 -17.6827 -11.6256 -11.6256 -11.6237 -11.6237 -11.6231 -11.6231 -11.6218 -11.6218 -11.6186 -11.6186 -11.6114 -11.6114 -11.6014 -11.6014 -11.5980 -11.5980 -11.5823 -11.5823 -11.5780 -11.5780 -11.5743 -11.5743 -11.5719 -11.5719 -10.6355 -10.6355 -10.6319 -10.6319 -10.6265 -10.6265 -10.6212 -10.6212 -10.6039 -10.6039 -10.5937 -10.5937 -10.5748 -10.5748 -10.5630 -10.5630 -10.5619 -10.5619 -10.5568 -10.5568 -10.5558 -10.5558 -10.5437 -10.5437 -10.5430 -10.5430 -10.5236 -10.5236 -10.4918 -10.4918 -10.4722 -10.4722 -10.4685 -10.4685 -10.4671 -10.4671 -4.4231 -4.4231 -4.4096 -4.4096 -2.5214 -2.5214 -2.4915 -2.4915 -2.4315 -2.4315 -2.3973 -2.3973 0.7696 0.7696 1.7743 1.7743 3.3463 3.3463 3.5672 3.5672 4.1414 4.1414 4.3157 4.3157 7.2520 7.2520 7.8421 7.8421 7.8881 7.8881 7.9166 7.9166 8.3808 8.3808 8.4515 8.4515 10.0781 10.0781 10.9239 10.9239 11.7039 11.7039 11.8370 11.8370 12.3225 12.3225 12.4710 12.4710 12.6123 12.6123 12.7811 12.7811 13.0284 13.0284 13.2925 13.2925 13.4607 13.4607 13.7981 13.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 9390 PWs) bands (ev): -17.6867 -17.6867 -17.6829 -17.6829 -11.6374 -11.6374 -11.6251 -11.6251 -11.6213 -11.6213 -11.6184 -11.6184 -11.6078 -11.6078 -11.6049 -11.6049 -11.5973 -11.5973 -11.5920 -11.5920 -11.5891 -11.5891 -11.5850 -11.5850 -11.5747 -11.5747 -11.5723 -11.5723 -10.6202 -10.6202 -10.6191 -10.6191 -10.6165 -10.6165 -10.6147 -10.6147 -10.5971 -10.5971 -10.5941 -10.5941 -10.5839 -10.5839 -10.5806 -10.5806 -10.5785 -10.5785 -10.5764 -10.5764 -10.5611 -10.5611 -10.5424 -10.5424 -10.5405 -10.5405 -10.5018 -10.5018 -10.5014 -10.5014 -10.4900 -10.4900 -10.4790 -10.4790 -10.4549 -10.4549 -4.4164 -4.4164 -4.4007 -4.4007 -2.5353 -2.5353 -2.5187 -2.5187 -2.3993 -2.3993 -2.3547 -2.3547 0.1480 0.1480 2.3217 2.3217 3.0052 3.0052 4.2315 4.2315 4.6364 4.6364 5.6679 5.6679 6.3456 6.3456 7.7041 7.7041 8.3022 8.3022 8.5260 8.5260 8.5642 8.5642 8.6754 8.6754 8.9733 8.9733 9.1360 9.1360 10.3730 10.3730 11.4051 11.4051 11.5210 11.5210 11.6141 11.6141 11.9422 11.9422 12.2934 12.2934 12.7729 12.7729 13.1337 13.1338 13.1551 13.1551 13.2034 13.2034 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 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2643 ( 9386 PWs) bands (ev): -17.6859 -17.6859 -17.6829 -17.6829 -11.6335 -11.6335 -11.6249 -11.6249 -11.6240 -11.6240 -11.6175 -11.6175 -11.6116 -11.6116 -11.6040 -11.6040 -11.6013 -11.6013 -11.5940 -11.5940 -11.5873 -11.5873 -11.5821 -11.5821 -11.5746 -11.5746 -11.5721 -11.5721 -10.6350 -10.6350 -10.6240 -10.6240 -10.6139 -10.6139 -10.6130 -10.6130 -10.6023 -10.6023 -10.5916 -10.5916 -10.5875 -10.5875 -10.5718 -10.5718 -10.5684 -10.5684 -10.5647 -10.5647 -10.5585 -10.5585 -10.5478 -10.5478 -10.5378 -10.5378 -10.5095 -10.5095 -10.5065 -10.5065 -10.4839 -10.4839 -10.4743 -10.4743 -10.4568 -10.4568 -4.4184 -4.4184 -4.4055 -4.4055 -2.5516 -2.5516 -2.4827 -2.4827 -2.4351 -2.4351 -2.3591 -2.3591 0.3301 0.3301 2.5413 2.5413 3.1446 3.1446 3.1836 3.1836 4.5787 4.5787 5.2216 5.2216 6.9201 6.9201 7.7692 7.7692 7.9367 7.9367 8.3572 8.3572 8.5179 8.5179 9.0746 9.0746 9.8170 9.8170 10.0990 10.0990 10.3659 10.3659 10.5772 10.5772 10.7072 10.7072 11.8124 11.8124 11.9579 11.9579 12.8644 12.8644 13.0095 13.0095 13.1793 13.1793 13.3499 13.3499 13.3905 13.3905 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 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5286 ( 9372 PWs) bands (ev): -17.6844 -17.6844 -17.6832 -17.6832 -11.6250 -11.6250 -11.6235 -11.6235 -11.6227 -11.6227 -11.6209 -11.6209 -11.6181 -11.6181 -11.6111 -11.6111 -11.6010 -11.6010 -11.5976 -11.5976 -11.5827 -11.5827 -11.5792 -11.5792 -11.5747 -11.5747 -11.5727 -11.5727 -10.6348 -10.6348 -10.6308 -10.6308 -10.6257 -10.6257 -10.6202 -10.6202 -10.6033 -10.6033 -10.5930 -10.5930 -10.5738 -10.5738 -10.5635 -10.5635 -10.5619 -10.5619 -10.5573 -10.5573 -10.5560 -10.5560 -10.5443 -10.5443 -10.5434 -10.5434 -10.5244 -10.5244 -10.4937 -10.4937 -10.4742 -10.4742 -10.4710 -10.4710 -10.4684 -10.4684 -4.4203 -4.4203 -4.4153 -4.4153 -2.5459 -2.5459 -2.5063 -2.5063 -2.4235 -2.4235 -2.3831 -2.3831 0.8901 0.8901 1.8463 1.8463 3.1689 3.1689 3.6057 3.6057 4.0078 4.0078 4.3472 4.3472 6.9098 6.9098 7.6809 7.6809 8.0967 8.0967 8.6235 8.6235 8.7410 8.7410 9.2056 9.2056 10.1733 10.1733 10.3364 10.3364 10.7602 10.7602 11.0122 11.0122 11.2601 11.2601 11.9940 11.9940 12.6417 12.6417 12.7835 12.7835 12.9069 12.9069 12.9992 12.9992 13.2462 13.2462 13.5307 13.5307 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 0.1435 0.1435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 9407 PWs) bands (ev): -17.6867 -17.6867 -17.6829 -17.6829 -11.6374 -11.6374 -11.6251 -11.6251 -11.6213 -11.6213 -11.6183 -11.6183 -11.6078 -11.6078 -11.6049 -11.6049 -11.5973 -11.5973 -11.5920 -11.5920 -11.5890 -11.5890 -11.5850 -11.5850 -11.5746 -11.5746 -11.5723 -11.5723 -10.6202 -10.6202 -10.6190 -10.6190 -10.6165 -10.6165 -10.6147 -10.6147 -10.5968 -10.5968 -10.5945 -10.5945 -10.5841 -10.5841 -10.5807 -10.5807 -10.5782 -10.5782 -10.5765 -10.5765 -10.5610 -10.5610 -10.5420 -10.5420 -10.5407 -10.5407 -10.5018 -10.5018 -10.5015 -10.5015 -10.4899 -10.4899 -10.4789 -10.4789 -10.4549 -10.4549 -4.4182 -4.4182 -4.3989 -4.3989 -2.5588 -2.5588 -2.4867 -2.4867 -2.4083 -2.4083 -2.3531 -2.3531 0.1393 0.1393 2.4646 2.4646 2.8110 2.8110 4.2153 4.2153 4.9102 4.9102 5.3777 5.3777 6.3432 6.3432 7.9777 7.9777 8.1631 8.1631 8.4706 8.4706 8.5984 8.5984 8.7464 8.7464 9.0426 9.0426 9.4171 9.4171 9.8187 9.8187 10.7521 10.7521 11.8046 11.8046 11.9301 11.9301 12.0150 12.0150 12.1923 12.1923 12.6593 12.6593 12.7505 12.7505 13.4086 13.4086 13.5878 13.5878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2643 ( 9390 PWs) bands (ev): -17.6859 -17.6859 -17.6829 -17.6829 -11.6335 -11.6335 -11.6248 -11.6248 -11.6242 -11.6242 -11.6174 -11.6174 -11.6116 -11.6116 -11.6039 -11.6039 -11.6014 -11.6014 -11.5940 -11.5940 -11.5873 -11.5873 -11.5821 -11.5821 -11.5746 -11.5746 -11.5720 -11.5720 -10.6350 -10.6350 -10.6240 -10.6240 -10.6138 -10.6138 -10.6131 -10.6131 -10.6024 -10.6024 -10.5916 -10.5916 -10.5876 -10.5876 -10.5719 -10.5719 -10.5684 -10.5684 -10.5646 -10.5646 -10.5587 -10.5587 -10.5476 -10.5476 -10.5378 -10.5378 -10.5095 -10.5095 -10.5065 -10.5065 -10.4839 -10.4839 -10.4742 -10.4742 -10.4569 -10.4569 -4.4196 -4.4196 -4.4043 -4.4043 -2.5571 -2.5571 -2.4771 -2.4771 -2.4320 -2.4320 -2.3619 -2.3619 0.3244 0.3244 2.6749 2.6749 2.9785 2.9785 3.1722 3.1722 4.7389 4.7389 5.0523 5.0523 7.2516 7.2516 7.5254 7.5254 7.8190 7.8190 8.3144 8.3144 8.8144 8.8144 9.0044 9.0044 9.7311 9.7311 10.0026 10.0026 10.2934 10.2934 10.3674 10.3674 11.2974 11.2974 11.4767 11.4767 12.0939 12.0939 12.5554 12.5554 12.9335 12.9335 13.1239 13.1239 13.3343 13.3343 13.7192 13.7192 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 0.7982 0.7982 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5286 ( 9359 PWs) bands (ev): -17.6844 -17.6844 -17.6832 -17.6832 -11.6249 -11.6249 -11.6234 -11.6234 -11.6229 -11.6229 -11.6209 -11.6209 -11.6181 -11.6181 -11.6112 -11.6112 -11.6010 -11.6010 -11.5976 -11.5976 -11.5827 -11.5827 -11.5792 -11.5792 -11.5747 -11.5747 -11.5727 -11.5727 -10.6349 -10.6349 -10.6308 -10.6308 -10.6257 -10.6257 -10.6202 -10.6202 -10.6034 -10.6034 -10.5930 -10.5930 -10.5740 -10.5740 -10.5636 -10.5636 -10.5620 -10.5620 -10.5567 -10.5567 -10.5561 -10.5561 -10.5442 -10.5442 -10.5435 -10.5435 -10.5243 -10.5243 -10.4937 -10.4937 -10.4742 -10.4742 -10.4703 -10.4703 -10.4690 -10.4690 -4.4207 -4.4207 -4.4148 -4.4148 -2.5515 -2.5515 -2.4876 -2.4876 -2.4453 -2.4453 -2.3747 -2.3747 0.8899 0.8899 1.8520 1.8520 3.2599 3.2599 3.4767 3.4767 4.0806 4.0806 4.2461 4.2461 7.2992 7.2992 7.6820 7.6820 8.0772 8.0772 8.3350 8.3350 8.5825 8.5825 9.0542 9.0542 10.1024 10.1024 10.2542 10.2542 10.8704 10.8704 11.4797 11.4797 11.8136 11.8136 12.1190 12.1190 12.3095 12.3095 12.4018 12.4018 12.4276 12.4276 12.8374 12.8374 13.5505 13.5505 13.8127 13.8127 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 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3121 ev ! total energy = -1103.34666776 Ry Harris-Foulkes estimate = -1103.34666776 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -419.27708385 Ry hartree contribution = 278.65300085 Ry xc contribution = -329.28721560 Ry ewald contribution = -633.43502869 Ry smearing contrib. (-TS) = -0.00034047 Ry convergence has been achieved in 8 iterations Writing output data file BaSn3.save init_run : 2.55s CPU 2.66s WALL ( 1 calls) electrons : 81.62s CPU 82.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.25s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 71.56s CPU 72.20s WALL ( 9 calls) sum_band : 9.01s CPU 9.13s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 1.03s CPU 1.05s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 228 calls) cegterg : 70.30s CPU 70.90s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.05s WALL ( 108 calls) addusdens : 0.40s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 40.84s CPU 41.36s WALL ( 588 calls) s_psi : 2.44s CPU 2.40s WALL ( 588 calls) g_psi : 0.03s CPU 0.04s WALL ( 468 calls) cdiaghg : 22.38s CPU 22.50s WALL ( 564 calls) cegterg:over : 2.70s CPU 2.69s WALL ( 468 calls) cegterg:upda : 1.71s CPU 1.72s WALL ( 468 calls) cegterg:last : 0.61s CPU 0.61s WALL ( 108 calls) cdiaghg:chol : 0.83s CPU 0.86s WALL ( 564 calls) cdiaghg:inve : 0.68s CPU 0.67s WALL ( 564 calls) cdiaghg:para : 1.47s CPU 1.55s WALL ( 1128 calls) Called by h_psi: h_psi:vloc : 35.66s CPU 36.13s WALL ( 588 calls) h_psi:vnl : 5.10s CPU 5.17s WALL ( 588 calls) add_vuspsi : 2.68s CPU 2.67s WALL ( 588 calls) General routines calbec : 3.32s CPU 3.41s WALL ( 696 calls) fft : 0.13s CPU 0.14s WALL ( 273 calls) ffts : 0.07s CPU 0.07s WALL ( 72 calls) fftw : 40.94s CPU 41.43s WALL ( 176112 calls) interpolate : 0.10s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 29.32s CPU 29.35s WALL ( 176457 calls) PWSCF : 1m30.44s CPU 1m33.31s WALL This run was terminated on: 23:53:12 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=