Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 1:31 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 90 34 10 3246 748 116 Max 91 35 11 3250 767 120 Sum 3241 1237 361 116887 27213 4253 bravais-lattice index = 14 lattice parameter (alat) = 10.4029 a.u. unit-cell volume = 768.1238 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.402942 celldm(2)= 1.000000 celldm(3)= 0.787829 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 0.787829 ) 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 1.269311 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2538621), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5077242), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2538621), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5077242), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2538621), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5077242), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2538621), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5077242), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2538621), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5077242), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 116887 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 27213 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 196, 72) NL pseudopotentials 0.31 Mb ( 98, 205) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3250) G-vector shells 0.01 Mb ( 1464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 196, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 205, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.98209, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 6.3 secs total energy = -388.40834285 Ry Harris-Foulkes estimate = -389.03178525 Ry estimated scf accuracy < 0.84976697 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.0 secs total energy = -388.33693828 Ry Harris-Foulkes estimate = -389.28994616 Ry estimated scf accuracy < 2.30135746 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.1 total cpu time spent up to now is 11.4 secs total energy = -388.76444355 Ry Harris-Foulkes estimate = -388.97310049 Ry estimated scf accuracy < 0.66976548 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.1 total cpu time spent up to now is 13.2 secs total energy = -388.84814137 Ry Harris-Foulkes estimate = -388.85126797 Ry estimated scf accuracy < 0.00941201 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 4.4 total cpu time spent up to now is 16.9 secs total energy = -388.85626266 Ry Harris-Foulkes estimate = -388.85884650 Ry estimated scf accuracy < 0.00591648 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -388.85748174 Ry Harris-Foulkes estimate = -388.85750261 Ry estimated scf accuracy < 0.00017992 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -388.85753018 Ry Harris-Foulkes estimate = -388.85757500 Ry estimated scf accuracy < 0.00014461 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 1.1 total cpu time spent up to now is 24.2 secs total energy = -388.85753209 Ry Harris-Foulkes estimate = -388.85754112 Ry estimated scf accuracy < 0.00001899 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 27.0 secs total energy = -388.85753975 Ry Harris-Foulkes estimate = -388.85754084 Ry estimated scf accuracy < 0.00000392 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 1.7 total cpu time spent up to now is 28.9 secs total energy = -388.85753988 Ry Harris-Foulkes estimate = -388.85754012 Ry estimated scf accuracy < 0.00000061 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs total energy = -388.85754008 Ry Harris-Foulkes estimate = -388.85754008 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 4.0 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3437 PWs) bands (ev): -11.7177 -11.7177 1.4538 1.4538 3.2469 3.2469 3.5205 3.5205 5.6854 5.6854 8.3375 8.3375 9.2316 9.2316 9.3041 9.3041 9.4133 9.4133 9.4954 9.4954 9.5460 9.5460 9.8355 9.8355 9.9973 9.9973 10.1266 10.1266 10.3372 10.3372 11.0422 11.0422 11.2231 11.2231 11.9435 11.9435 12.3744 12.3744 12.3745 12.3745 12.8981 12.8981 12.9021 12.9021 13.0122 13.0122 13.2402 13.2402 13.4646 13.4646 13.4760 13.4760 14.1233 14.1233 14.9416 14.9416 15.1680 15.1680 15.4959 15.4959 15.5638 15.5638 16.3324 16.3324 17.0087 17.0087 17.4617 17.4617 17.5617 17.5617 18.1003 18.1003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2539 ( 3407 PWs) bands (ev): -11.7086 -11.7086 1.4155 1.4155 3.2417 3.2417 3.3471 3.3471 6.1409 6.1409 8.4628 8.4628 8.5888 8.5888 9.1033 9.1033 9.1963 9.1963 9.5434 9.5434 9.6343 9.6343 9.9003 9.9003 9.9746 9.9746 10.3670 10.3670 11.3407 11.3407 11.4843 11.4843 11.6706 11.6706 12.0020 12.0020 12.0907 12.0907 12.4910 12.4910 12.7851 12.7851 12.9331 12.9331 13.4483 13.4483 13.4845 13.4845 13.5183 13.5183 13.7566 13.7566 14.0723 14.0723 14.1344 14.1344 14.3861 14.3861 14.5557 14.5557 15.1783 15.1783 15.3231 15.3231 16.7161 16.7161 17.2295 17.2295 17.2993 17.2993 17.5392 17.5392 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 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 0.5077 ( 3418 PWs) bands (ev): -11.6938 -11.6938 1.3468 1.3468 3.1204 3.1204 3.2335 3.2335 7.0985 7.0985 7.7251 7.7251 8.6666 8.6666 8.7614 8.7614 9.2259 9.2259 10.1478 10.1478 10.2029 10.2029 10.4619 10.4619 10.5255 10.5255 10.7393 10.7393 11.1782 11.1782 11.2044 11.2044 11.7345 11.7345 11.8356 11.8356 12.0394 12.0394 12.0752 12.0752 12.5846 12.5846 12.8491 12.8491 12.9627 12.9627 13.0451 13.0451 13.3557 13.3557 13.6472 13.6472 14.1220 14.1220 14.2287 14.2287 14.7057 14.7057 14.8663 14.8663 15.1235 15.1235 15.2598 15.2598 15.8412 15.8412 16.2491 16.2491 16.6207 16.6207 16.6464 16.6464 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 0.2490 0.2490 0.0000 0.0000 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 0.2309-0.0000 ( 3430 PWs) bands (ev): -11.7148 -11.7148 1.4277 1.4277 3.1660 3.1660 3.4915 3.4915 6.0718 6.0718 8.6601 8.6601 9.2293 9.2293 9.3258 9.3258 9.4076 9.4076 9.5608 9.5608 9.6701 9.6701 9.8158 9.8158 9.9171 9.9171 10.2501 10.2501 10.3373 10.3373 10.8611 10.8611 11.1322 11.1322 12.0529 12.0529 12.3506 12.3506 12.3762 12.3762 12.8459 12.8459 12.8863 12.8863 12.9925 12.9925 13.1986 13.1986 13.3962 13.3962 13.4320 13.4320 14.0555 14.0555 14.1748 14.1748 14.4787 14.4787 14.5432 14.5432 15.4556 15.4556 16.5051 16.5051 16.9819 16.9819 17.3616 17.3616 18.4356 18.4356 18.5331 18.5331 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 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 0.2309 0.2539 ( 3414 PWs) bands (ev): -11.7061 -11.7061 1.4007 1.4007 3.1771 3.1771 3.3523 3.3523 6.4747 6.4747 8.3741 8.3741 8.9132 8.9132 9.2403 9.2403 9.3521 9.3521 9.5730 9.5730 9.7001 9.7001 9.9402 9.9402 10.0748 10.0748 10.5352 10.5352 11.0551 11.0551 11.3609 11.3609 11.5634 11.5634 11.6780 11.6780 11.9692 11.9692 12.4596 12.4596 12.6644 12.6644 12.7851 12.7851 13.1460 13.1460 13.2680 13.2680 13.3713 13.3713 13.5475 13.5475 13.8633 13.8633 14.0322 14.0322 14.1836 14.1836 14.5040 14.5040 14.9882 14.9882 15.4779 15.4779 16.8146 16.8146 17.0658 17.0658 18.1103 18.1103 18.4661 18.4661 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 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 0.2309 0.5077 ( 3401 PWs) bands (ev): -11.6921 -11.6921 1.3495 1.3495 3.1324 3.1324 3.2249 3.2249 7.3725 7.3725 7.8402 7.8402 8.7701 8.7701 8.8762 8.8762 9.5076 9.5076 10.0393 10.0393 10.1970 10.1970 10.3143 10.3143 10.6154 10.6154 10.8108 10.8108 10.9907 10.9907 11.1658 11.1658 11.2626 11.2626 11.7398 11.7398 12.0823 12.0823 12.1830 12.1830 12.5093 12.5093 12.5739 12.5739 12.8083 12.8083 12.9691 12.9691 13.2842 13.2842 13.5238 13.5238 13.9066 13.9066 14.1116 14.1116 14.1456 14.1456 14.5648 14.5648 14.8736 14.8736 15.1122 15.1122 16.3348 16.3348 16.8097 16.8097 17.1503 17.1503 17.4111 17.4111 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3400 PWs) bands (ev): -11.7100 -11.7100 1.3879 1.3879 3.0605 3.0605 3.4613 3.4613 6.8999 6.8999 8.3460 8.3460 9.3247 9.3247 9.3936 9.3936 9.5550 9.5550 9.7391 9.7391 9.8458 9.8458 9.8788 9.8788 10.1343 10.1343 10.2734 10.2734 10.7303 10.7303 10.7862 10.7862 11.1126 11.1126 11.8036 11.8036 12.2133 12.2133 12.4685 12.4685 12.5320 12.5320 12.8091 12.8091 12.8959 12.8959 12.9818 12.9818 13.1222 13.1222 13.2707 13.2707 13.4692 13.4692 13.6495 13.6495 13.8342 13.8342 14.1053 14.1053 15.4246 15.4246 15.6209 15.6209 17.1363 17.1363 18.0339 18.0339 18.6473 18.6473 19.1082 19.1082 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 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 0.4619 0.2539 ( 3398 PWs) bands (ev): -11.7021 -11.7021 1.3787 1.3787 3.1000 3.1000 3.3543 3.3543 7.1818 7.1818 8.1266 8.1266 9.3558 9.3558 9.4474 9.4474 9.6609 9.6609 9.7488 9.7488 9.9768 9.9768 10.0440 10.0440 10.3277 10.3277 10.4413 10.4413 10.8550 10.8550 11.0345 11.0345 11.0881 11.0881 11.5559 11.5559 11.8442 11.8442 12.0551 12.0551 12.3858 12.3858 12.4523 12.4523 12.6937 12.6937 12.9114 12.9114 13.1627 13.1627 13.3986 13.3986 13.6252 13.6252 13.7331 13.7331 13.9172 13.9172 14.5167 14.5167 14.8201 14.8201 16.2379 16.2379 16.9935 16.9935 17.1992 17.1992 18.6320 18.6320 19.1379 19.1379 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5077 ( 3400 PWs) bands (ev): -11.6893 -11.6893 1.3549 1.3549 3.1367 3.1367 3.2365 3.2365 7.8664 7.8664 8.0948 8.0948 9.0225 9.0225 9.2377 9.2377 9.5853 9.5853 9.8934 9.8934 10.1595 10.1595 10.3539 10.3539 10.4879 10.4879 10.7886 10.7886 10.9011 10.9011 10.9859 10.9859 11.2036 11.2036 11.4462 11.4462 11.6324 11.6324 11.8630 11.8630 12.1197 12.1197 12.3905 12.3905 12.6048 12.6048 12.9133 12.9133 13.2667 13.2667 13.4135 13.4135 13.4783 13.4783 13.7869 13.7869 14.1177 14.1177 14.3299 14.3299 15.1157 15.1157 15.1638 15.1638 16.4679 16.4679 17.4173 17.4173 17.8896 17.8896 18.3994 18.3994 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 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 0.3464-0.0000 ( 3421 PWs) bands (ev): -11.7109 -11.7109 1.3971 1.3971 3.0835 3.0835 3.4588 3.4588 6.6863 6.6863 8.6232 8.6232 9.1003 9.1003 9.4245 9.4245 9.5225 9.5225 9.6363 9.6363 9.8150 9.8150 9.8723 9.8723 10.1501 10.1501 10.2965 10.2965 10.4775 10.4775 10.8119 10.8119 11.1210 11.1210 12.0010 12.0010 12.2357 12.2357 12.3730 12.3730 12.6245 12.6245 12.8351 12.8351 12.9903 12.9903 13.1283 13.1283 13.2431 13.2431 13.2569 13.2569 13.5532 13.5532 13.6959 13.6959 13.9860 13.9860 14.3159 14.3159 15.2107 15.2107 15.4450 15.4450 17.5513 17.5513 17.9667 17.9667 18.2014 18.2014 19.2013 19.2013 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 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 0.3464 0.2539 ( 3396 PWs) bands (ev): -11.7029 -11.7029 1.3839 1.3839 3.1195 3.1195 3.3467 3.3467 7.0126 7.0126 8.2103 8.2103 9.2494 9.2494 9.4083 9.4083 9.6119 9.6119 9.6671 9.6671 9.8370 9.8370 10.0905 10.0905 10.2507 10.2507 10.5774 10.5774 10.7672 10.7672 11.0404 11.0404 11.2397 11.2397 11.6294 11.6294 11.8393 11.8393 12.1905 12.1905 12.3563 12.3563 12.5750 12.5750 12.8570 12.8570 12.9588 12.9588 13.3161 13.3161 13.4420 13.4420 13.6225 13.6225 13.9946 13.9946 14.0850 14.0850 14.3917 14.3917 14.8668 14.8668 15.3552 15.3552 16.8671 16.8671 17.7512 17.7512 18.3060 18.3060 19.4072 19.4072 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 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 0.3464 0.5077 ( 3400 PWs) bands (ev): -11.6899 -11.6899 1.3543 1.3543 3.1459 3.1459 3.2237 3.2237 7.8116 7.8116 8.0350 8.0350 8.9456 8.9456 9.0888 9.0888 9.5680 9.5680 10.0001 10.0001 10.1203 10.1203 10.2252 10.2252 10.5380 10.5380 10.7096 10.7096 10.8709 10.8709 11.0072 11.0072 11.3908 11.3908 11.5180 11.5180 11.7401 11.7401 12.0131 12.0131 12.2288 12.2288 12.5447 12.5447 12.6228 12.6228 12.9376 12.9376 13.2925 13.2925 13.3967 13.3967 13.6330 13.6330 13.8221 13.8221 14.2234 14.2234 14.3959 14.3959 14.7816 14.7816 15.0576 15.0576 16.5444 16.5444 16.9434 16.9434 17.7649 17.7649 18.3482 18.3482 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3396 PWs) bands (ev): -11.7085 -11.7085 1.3811 1.3811 3.0449 3.0449 3.4361 3.4361 7.3517 7.3517 7.9998 7.9998 9.3306 9.3306 9.4746 9.4746 9.5040 9.5040 9.6990 9.6990 9.8248 9.8248 10.0276 10.0276 10.1555 10.1555 10.2016 10.2016 10.8998 10.8998 11.2051 11.2051 11.3664 11.3664 11.6634 11.6634 11.9656 11.9656 12.0499 12.0499 12.5855 12.5855 12.6942 12.6942 12.8974 12.8974 12.9733 12.9733 13.0241 13.0241 13.2163 13.2163 13.5025 13.5025 13.6007 13.6007 13.9113 13.9113 14.0838 14.0838 14.7680 14.7680 15.3912 15.3912 17.5409 17.5409 18.3983 18.3983 18.5124 18.5124 18.7810 18.7810 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2539 ( 3400 PWs) bands (ev): -11.7009 -11.7009 1.3757 1.3757 3.0966 3.0966 3.3363 3.3363 7.5468 7.5468 7.9740 7.9740 9.3808 9.3808 9.4672 9.4672 9.6168 9.6168 9.9062 9.9062 9.9956 9.9956 10.1184 10.1184 10.3446 10.3446 10.5083 10.5083 10.7987 10.7987 10.9456 10.9456 11.0289 11.0289 11.4738 11.4738 11.7805 11.7805 11.9720 11.9720 12.1426 12.1426 12.4242 12.4242 12.6654 12.6654 13.1081 13.1081 13.1541 13.1541 13.4076 13.4076 13.6116 13.6116 13.7550 13.7550 14.0471 14.0471 14.3092 14.3092 14.8232 14.8232 15.1951 15.1951 17.5573 17.5573 17.7639 17.7639 18.6221 18.6221 18.8532 18.8532 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.5077 ( 3402 PWs) bands (ev): -11.6885 -11.6885 1.3584 1.3584 3.1609 3.1609 3.2205 3.2205 8.1435 8.1435 8.2356 8.2356 9.1371 9.1371 9.2824 9.2824 9.4506 9.4506 9.8997 9.8997 10.0279 10.0279 10.0859 10.0859 10.2717 10.2717 10.5877 10.5877 10.6773 10.6773 11.0658 11.0658 11.3455 11.3455 11.5012 11.5012 11.7494 11.7494 12.0300 12.0300 12.1809 12.1809 12.4041 12.4041 12.6558 12.6558 13.0698 13.0698 13.1820 13.1820 13.3074 13.3074 13.5182 13.5182 13.7465 13.7465 14.0493 14.0493 14.2421 14.2421 14.6886 14.6886 15.7422 15.7422 16.0896 16.0896 16.8962 16.8962 18.0564 18.0564 19.1418 19.1418 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 0.5389 0.5389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6907 ev ! total energy = -388.85754009 Ry Harris-Foulkes estimate = -388.85754009 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 41.66872122 Ry hartree contribution = 41.45238745 Ry xc contribution = -139.00422803 Ry ewald contribution = -332.97426572 Ry smearing contrib. (-TS) = -0.00015500 Ry convergence has been achieved in 12 iterations Writing output data file BaPt5.save init_run : 1.14s CPU 1.23s WALL ( 1 calls) electrons : 31.03s CPU 31.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.28s CPU 24.69s WALL ( 12 calls) sum_band : 5.00s CPU 5.03s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.70s CPU 1.73s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 375 calls) cegterg : 23.23s CPU 23.54s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.21s WALL ( 180 calls) addusdens : 1.13s CPU 1.13s WALL ( 12 calls) Called by *egterg: h_psi : 13.46s CPU 13.61s WALL ( 709 calls) s_psi : 1.64s CPU 1.70s WALL ( 709 calls) g_psi : 0.04s CPU 0.03s WALL ( 514 calls) cdiaghg : 6.54s CPU 6.62s WALL ( 694 calls) cegterg:over : 0.88s CPU 0.85s WALL ( 514 calls) cegterg:upda : 0.54s CPU 0.58s WALL ( 514 calls) cegterg:last : 0.30s CPU 0.26s WALL ( 192 calls) cdiaghg:chol : 0.44s CPU 0.39s WALL ( 694 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 694 calls) cdiaghg:para : 0.48s CPU 0.47s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 10.34s CPU 10.51s WALL ( 709 calls) h_psi:vnl : 3.08s CPU 3.06s WALL ( 709 calls) add_vuspsi : 1.78s CPU 1.71s WALL ( 709 calls) General routines calbec : 1.74s CPU 1.80s WALL ( 889 calls) fft : 0.18s CPU 0.17s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 10.87s CPU 11.04s WALL ( 177588 calls) interpolate : 0.04s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 4.53s CPU 4.68s WALL ( 178075 calls) PWSCF : 34.90s CPU 36.54s WALL This run was terminated on: 14: 2: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=