Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 0:59 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 112 48 13 4572 1294 195 Max 113 49 14 4577 1319 198 Sum 4045 1759 499 164629 47027 7083 bravais-lattice index = 14 lattice parameter (alat) = 10.3822 a.u. unit-cell volume = 766.2920 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 10.382155 celldm(2)= 1.000000 celldm(3)= 0.790681 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 0.790681 ) 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 1.264733 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 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 0.2529466), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5058932), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2529466), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5058932), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2529466), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5058932), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2529466), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5058932), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2529466), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5058932), 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: 164629 G-vectors FFT dimensions: ( 80, 80, 64) Smooth grid: 47027 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 332, 120) NL pseudopotentials 0.52 Mb ( 166, 205) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4574) G-vector shells 0.02 Mb ( 2070) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 332, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.75 Mb ( 205, 2, 120) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.98105, renormalised to 100.00000 Starting wfc are 110 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 1.3 total cpu time spent up to now is 16.1 secs total energy = -1360.12153528 Ry Harris-Foulkes estimate = -1360.45322635 Ry estimated scf accuracy < 0.42878739 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.5 total cpu time spent up to now is 23.8 secs total energy = -1360.01274587 Ry Harris-Foulkes estimate = -1360.66292608 Ry estimated scf accuracy < 1.78734209 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 2.6 total cpu time spent up to now is 30.4 secs total energy = -1360.34194652 Ry Harris-Foulkes estimate = -1360.35449001 Ry estimated scf accuracy < 0.03684335 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 2.2 total cpu time spent up to now is 36.2 secs total energy = -1360.34356285 Ry Harris-Foulkes estimate = -1360.35382498 Ry estimated scf accuracy < 0.03844816 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 1.3 total cpu time spent up to now is 41.1 secs total energy = -1360.34856923 Ry Harris-Foulkes estimate = -1360.34862851 Ry estimated scf accuracy < 0.00017558 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.3 total cpu time spent up to now is 48.4 secs total energy = -1360.34864009 Ry Harris-Foulkes estimate = -1360.34864550 Ry estimated scf accuracy < 0.00002159 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.8 secs total energy = -1360.34864272 Ry Harris-Foulkes estimate = -1360.34864287 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 3.1 total cpu time spent up to now is 60.9 secs total energy = -1360.34864288 Ry Harris-Foulkes estimate = -1360.34864291 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.3 total cpu time spent up to now is 65.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5805 PWs) bands (ev): -67.9841 -67.9841 -67.9488 -67.9488 -67.9488 -67.9488 -67.8476 -67.8476 -67.8440 -67.8440 -36.8120 -36.8120 -36.8050 -36.8050 -36.7889 -36.7889 -36.6900 -36.6900 -36.6223 -36.6223 -32.4808 -32.4808 -32.4673 -32.4673 -32.3494 -32.3494 -32.3320 -32.3320 -32.2810 -32.2810 -32.2010 -32.2010 -32.1937 -32.1937 -32.1739 -32.1739 -32.1219 -32.1219 -32.1185 -32.1185 -10.6458 -10.6458 2.5955 2.5955 4.4513 4.4513 4.6648 4.6648 9.7315 9.7315 11.2217 11.2217 11.8635 11.8635 11.8868 11.8868 12.1529 12.1529 12.1563 12.1563 12.1965 12.1965 12.4942 12.4942 12.5013 12.5013 12.5605 12.5605 13.0851 13.0851 13.3909 13.3909 13.3983 13.3983 14.0432 14.0432 14.1505 14.1505 14.2525 14.2525 14.3692 14.3692 14.4357 14.4357 14.6378 14.6378 14.7670 14.7670 14.8634 14.8634 14.9882 14.9882 15.2154 15.2154 16.1336 16.1336 16.3423 16.3423 16.3486 16.3486 17.7615 17.7615 18.4645 18.4645 18.5970 18.5970 18.8446 18.8446 19.4019 19.4019 19.7590 19.7590 19.8052 19.8052 21.9904 21.9904 22.0635 22.0635 25.3240 25.3240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2529 ( 5852 PWs) bands (ev): -67.9818 -67.9818 -67.9488 -67.9488 -67.9488 -67.9488 -67.8476 -67.8476 -67.8464 -67.8464 -36.8130 -36.8130 -36.8051 -36.8051 -36.7746 -36.7746 -36.6912 -36.6912 -36.6359 -36.6359 -32.4886 -32.4886 -32.4384 -32.4384 -32.3670 -32.3670 -32.3312 -32.3312 -32.2907 -32.2907 -32.1955 -32.1955 -32.1797 -32.1797 -32.1543 -32.1543 -32.1491 -32.1491 -32.1235 -32.1235 -10.6376 -10.6376 2.5641 2.5641 4.4542 4.4542 4.5382 4.5382 10.0914 10.0914 11.4810 11.4810 11.4887 11.4887 11.9919 11.9919 12.0210 12.0210 12.1253 12.1253 12.1490 12.1490 12.3951 12.3951 12.4428 12.4428 12.7193 12.7193 13.5873 13.5873 13.6790 13.6790 13.7309 13.7309 13.8682 13.8682 14.1438 14.1438 14.2001 14.2001 14.6402 14.6402 14.6562 14.6562 14.8499 14.8499 14.8661 14.8661 14.8738 14.8738 15.2124 15.2124 15.3285 15.3285 15.6398 15.6398 15.7157 15.7157 16.2233 16.2233 17.0286 17.0286 17.8072 17.8072 18.1974 18.1974 18.3188 18.3188 18.9748 18.9748 18.9855 18.9855 20.4236 20.4236 23.3632 23.3632 23.4485 23.4485 24.4258 24.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5059 ( 5888 PWs) bands (ev): -67.9778 -67.9778 -67.9489 -67.9489 -67.9489 -67.9489 -67.8505 -67.8505 -67.8476 -67.8476 -36.8147 -36.8147 -36.8054 -36.8054 -36.7417 -36.7417 -36.6931 -36.6931 -36.6676 -36.6676 -32.5008 -32.5008 -32.3907 -32.3907 -32.3749 -32.3749 -32.3174 -32.3174 -32.2993 -32.2993 -32.2358 -32.2358 -32.1882 -32.1882 -32.1530 -32.1530 -32.1383 -32.1383 -32.1172 -32.1172 -10.6243 -10.6243 2.5074 2.5074 4.3597 4.3597 4.4589 4.4589 10.7949 10.7949 10.9255 10.9255 11.6426 11.6426 11.6799 11.6799 12.2582 12.2582 12.6775 12.6775 12.6791 12.6791 12.8282 12.8282 12.8288 12.8288 13.0519 13.0519 13.4406 13.4406 13.4619 13.4619 13.7152 13.7152 13.8077 13.8077 13.8302 13.8302 14.3969 14.3969 14.4201 14.4201 14.6203 14.6203 14.7374 14.7374 14.8055 14.8055 14.8871 14.8871 15.2847 15.2847 15.3474 15.3474 15.3591 15.3591 15.9548 15.9548 16.0112 16.0112 16.2136 16.2136 17.4888 17.4888 17.5872 17.5872 17.9309 17.9309 18.1358 18.1358 18.1437 18.1437 22.2367 22.2367 23.1483 23.1483 23.5448 23.5448 23.6534 23.6534 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 0.4465 0.4465 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5848 PWs) bands (ev): -67.9813 -67.9813 -67.9520 -67.9520 -67.9488 -67.9488 -67.8471 -67.8471 -67.8442 -67.8442 -36.8104 -36.8104 -36.8041 -36.8041 -36.7901 -36.7901 -36.6847 -36.6847 -36.6282 -36.6282 -32.4752 -32.4752 -32.4617 -32.4617 -32.3633 -32.3633 -32.3228 -32.3228 -32.2684 -32.2684 -32.2055 -32.2055 -32.1994 -32.1994 -32.1723 -32.1723 -32.1305 -32.1305 -32.1222 -32.1222 -10.6436 -10.6436 2.5819 2.5819 4.4174 4.4174 4.6499 4.6499 10.0267 10.0267 11.5132 11.5132 11.9480 11.9480 11.9849 11.9849 12.2041 12.2041 12.2193 12.2193 12.2999 12.2999 12.3476 12.3476 12.5788 12.5788 12.6615 12.6615 12.9214 12.9214 13.1571 13.1571 13.3363 13.3363 14.0603 14.0603 14.2042 14.2042 14.2910 14.2910 14.3593 14.3593 14.5182 14.5182 14.6314 14.6314 14.7408 14.7408 14.8520 14.8520 14.9535 14.9535 15.1828 15.1828 15.6765 15.6765 15.8105 15.8105 16.3126 16.3126 16.4253 16.4253 18.2957 18.2957 18.5336 18.5336 19.0885 19.0885 20.0452 20.0452 20.1331 20.1331 20.7665 20.7665 21.8845 21.8845 22.4956 22.4956 24.7645 24.7645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2529 ( 5855 PWs) bands (ev): -67.9791 -67.9791 -67.9517 -67.9517 -67.9488 -67.9488 -67.8474 -67.8474 -67.8464 -67.8464 -36.8109 -36.8109 -36.8032 -36.8032 -36.7768 -36.7768 -36.6872 -36.6872 -36.6410 -36.6410 -32.4798 -32.4798 -32.4375 -32.4375 -32.3711 -32.3711 -32.3223 -32.3223 -32.2863 -32.2863 -32.2070 -32.2070 -32.1827 -32.1827 -32.1631 -32.1631 -32.1479 -32.1479 -32.1220 -32.1220 -10.6358 -10.6358 2.5560 2.5560 4.4274 4.4274 4.5367 4.5367 10.3514 10.3514 11.4712 11.4712 11.7734 11.7734 12.0311 12.0311 12.0746 12.0746 12.1793 12.1793 12.2739 12.2739 12.4417 12.4417 12.5177 12.5177 12.8754 12.8754 13.4165 13.4165 13.5861 13.5861 13.6618 13.6618 13.8382 13.8382 13.8646 13.8646 14.2062 14.2062 14.4157 14.4157 14.6457 14.6457 14.7447 14.7447 14.8460 14.8460 14.8915 14.8915 15.1686 15.1686 15.2950 15.2950 15.3790 15.3790 15.5566 15.5566 16.0018 16.0018 16.3340 16.3340 17.4358 17.4358 18.3542 18.3542 18.5348 18.5348 19.4230 19.4230 20.0294 20.0294 21.1208 21.1208 22.6708 22.6708 22.9331 22.9331 23.6304 23.6304 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 0.0249 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5059 ( 5875 PWs) bands (ev): -67.9754 -67.9754 -67.9513 -67.9513 -67.9488 -67.9488 -67.8502 -67.8502 -67.8478 -67.8478 -36.8118 -36.8118 -36.8017 -36.8017 -36.7468 -36.7468 -36.6914 -36.6914 -36.6702 -36.6702 -32.4887 -32.4887 -32.3893 -32.3893 -32.3774 -32.3774 -32.3121 -32.3121 -32.3006 -32.3006 -32.2433 -32.2433 -32.1938 -32.1938 -32.1606 -32.1606 -32.1339 -32.1339 -32.1176 -32.1176 -10.6230 -10.6230 2.5082 2.5082 4.3666 4.3666 4.4531 4.4531 11.0218 11.0218 11.0373 11.0373 11.7188 11.7188 11.7653 11.7653 12.4659 12.4659 12.5320 12.5320 12.6556 12.6556 12.7869 12.7869 12.9855 12.9855 13.1624 13.1624 13.1990 13.1990 13.3443 13.3443 13.6287 13.6287 13.7967 13.7967 13.9599 13.9599 14.0993 14.0993 14.3679 14.3679 14.4096 14.4096 14.5007 14.5007 14.7816 14.7816 14.9113 14.9113 15.1421 15.1421 15.2413 15.2413 15.5478 15.5478 15.7554 15.7554 15.9111 15.9111 16.1084 16.1084 16.6912 16.6912 18.0318 18.0318 18.3946 18.3946 18.6373 18.6373 18.6682 18.6682 22.3174 22.3174 23.4312 23.4312 23.6086 23.6086 23.8518 23.8518 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 0.9525 0.9525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5898 PWs) bands (ev): -67.9747 -67.9747 -67.9591 -67.9591 -67.9489 -67.9489 -67.8462 -67.8462 -67.8447 -67.8447 -36.8083 -36.8083 -36.8011 -36.8011 -36.7932 -36.7932 -36.6720 -36.6720 -36.6419 -36.6419 -32.4729 -32.4729 -32.4390 -32.4390 -32.3889 -32.3889 -32.2968 -32.2968 -32.2632 -32.2632 -32.2154 -32.2154 -32.2032 -32.2032 -32.1688 -32.1688 -32.1488 -32.1488 -32.1270 -32.1270 -10.6400 -10.6400 2.5605 2.5605 4.3654 4.3654 4.6309 4.6309 10.6657 10.6657 11.7702 11.7702 12.0259 12.0259 12.1287 12.1287 12.1761 12.1761 12.2773 12.2773 12.3712 12.3712 12.4473 12.4473 12.6402 12.6402 12.7064 12.7064 13.0837 13.0837 13.1542 13.1542 13.3042 13.3042 13.9883 13.9883 14.2291 14.2291 14.3057 14.3057 14.4102 14.4102 14.5229 14.5229 14.5916 14.5916 14.6435 14.6435 14.7225 14.7225 14.8905 14.8905 14.9194 14.9194 15.0217 15.0217 15.1265 15.1265 15.4640 15.4640 16.3078 16.3078 17.3965 17.3965 18.7788 18.7788 19.3483 19.3483 20.0210 20.0210 20.3704 20.3704 21.6870 21.6870 23.1135 23.1135 23.2502 23.2502 24.1085 24.1085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2529 ( 5873 PWs) bands (ev): -67.9729 -67.9729 -67.9583 -67.9583 -67.9488 -67.9488 -67.8470 -67.8470 -67.8465 -67.8465 -36.8089 -36.8089 -36.7968 -36.7968 -36.7823 -36.7823 -36.6774 -36.6774 -36.6527 -36.6527 -32.4660 -32.4660 -32.4318 -32.4318 -32.3812 -32.3812 -32.2992 -32.2992 -32.2779 -32.2779 -32.2364 -32.2364 -32.1910 -32.1910 -32.1715 -32.1715 -32.1462 -32.1462 -32.1212 -32.1212 -10.6327 -10.6327 2.5436 2.5436 4.3881 4.3881 4.5351 4.5351 10.8795 10.8795 11.4049 11.4049 12.0570 12.0570 12.1168 12.1168 12.2759 12.2759 12.3769 12.3769 12.5425 12.5425 12.5997 12.5997 12.8041 12.8041 13.0540 13.0540 13.1807 13.1807 13.3038 13.3038 13.4110 13.4110 13.6166 13.6166 13.9045 13.9045 14.0972 14.0972 14.2254 14.2254 14.4313 14.4313 14.5446 14.5446 14.5671 14.5671 14.8358 14.8358 14.9027 14.9027 14.9548 14.9548 15.1188 15.1188 15.3660 15.3660 15.6709 15.6709 15.9110 15.9110 17.9436 17.9436 18.4638 18.4638 18.7284 18.7284 20.0570 20.0570 20.2573 20.2573 21.3318 21.3318 21.5933 21.5933 23.2125 23.2125 24.3182 24.3182 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 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5059 ( 5860 PWs) bands (ev): -67.9698 -67.9698 -67.9570 -67.9570 -67.9488 -67.9488 -67.8496 -67.8496 -67.8484 -67.8484 -36.8097 -36.8097 -36.7890 -36.7890 -36.7591 -36.7591 -36.6870 -36.6870 -36.6759 -36.6759 -32.4635 -32.4635 -32.4000 -32.4000 -32.3716 -32.3716 -32.3084 -32.3084 -32.2960 -32.2960 -32.2593 -32.2593 -32.2041 -32.2041 -32.1697 -32.1697 -32.1290 -32.1290 -32.1185 -32.1185 -10.6208 -10.6208 2.5099 2.5099 4.3736 4.3736 4.4514 4.4514 11.2732 11.2732 11.3891 11.3891 11.8699 11.8699 12.0731 12.0731 12.3131 12.3131 12.4919 12.4919 12.6469 12.6469 12.8177 12.8177 13.0018 13.0018 13.1292 13.1292 13.2860 13.2860 13.3461 13.3461 13.4877 13.4877 13.6841 13.6841 13.7803 13.7803 13.9351 13.9351 14.1611 14.1611 14.2435 14.2435 14.3698 14.3698 14.6839 14.6839 14.8334 14.8334 14.9465 14.9465 15.0344 15.0344 15.1666 15.1666 15.3530 15.3530 16.0360 16.0360 16.1392 16.1392 16.7728 16.7728 18.1119 18.1119 18.8922 18.8922 19.3877 19.3877 19.6572 19.6572 21.5635 21.5635 21.8935 21.8935 22.9878 22.9878 24.0371 24.0371 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5855 PWs) bands (ev): -67.9763 -67.9763 -67.9574 -67.9574 -67.9488 -67.9488 -67.8464 -67.8464 -67.8445 -67.8445 -36.8086 -36.8086 -36.8020 -36.8020 -36.7923 -36.7923 -36.6752 -36.6752 -36.6385 -36.6385 -32.4732 -32.4732 -32.4453 -32.4453 -32.3807 -32.3807 -32.3086 -32.3086 -32.2582 -32.2582 -32.2155 -32.2155 -32.2008 -32.2008 -32.1704 -32.1704 -32.1431 -32.1431 -32.1277 -32.1277 -10.6407 -10.6407 2.5650 2.5650 4.3772 4.3772 4.6315 4.6315 10.5118 10.5118 11.8900 11.8900 12.0013 12.0013 12.0582 12.0582 12.1166 12.1166 12.1946 12.1946 12.3470 12.3470 12.4210 12.4210 12.6809 12.6809 12.7736 12.7736 12.8414 12.8414 13.1786 13.1786 13.3319 13.3319 14.0163 14.0163 14.2278 14.2278 14.3377 14.3377 14.4172 14.4172 14.5351 14.5351 14.6263 14.6263 14.6597 14.6597 14.7497 14.7497 14.8721 14.8721 15.0184 15.0184 15.1689 15.1689 15.1938 15.1938 15.9110 15.9110 16.3047 16.3047 17.0335 17.0335 18.8870 18.8870 19.3935 19.3935 20.0877 20.0877 20.3702 20.3702 21.3825 21.3825 22.5828 22.5828 23.4739 23.4739 24.0896 24.0896 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 0.9530 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2529 ( 5864 PWs) bands (ev): -67.9744 -67.9744 -67.9567 -67.9567 -67.9488 -67.9488 -67.8471 -67.8471 -67.8465 -67.8465 -36.8091 -36.8091 -36.7986 -36.7986 -36.7808 -36.7808 -36.6799 -36.6799 -36.6498 -36.6498 -32.4686 -32.4686 -32.4334 -32.4334 -32.3780 -32.3780 -32.3080 -32.3080 -32.2786 -32.2786 -32.2280 -32.2280 -32.1868 -32.1868 -32.1725 -32.1725 -32.1465 -32.1465 -32.1215 -32.1215 -10.6333 -10.6333 2.5463 2.5463 4.3985 4.3985 4.5320 4.5320 10.7688 10.7688 11.4359 11.4359 11.9917 11.9917 12.1061 12.1061 12.1925 12.1925 12.3168 12.3168 12.4691 12.4691 12.5843 12.5843 12.6862 12.6862 13.0419 13.0419 13.2232 13.2232 13.3943 13.3943 13.4934 13.4934 13.5914 13.5914 13.8755 13.8755 14.1438 14.1438 14.3464 14.3464 14.4231 14.4231 14.5972 14.5972 14.6989 14.6989 14.7863 14.7863 14.9581 14.9581 14.9998 14.9998 15.3586 15.3586 15.4747 15.4747 15.8331 15.8331 15.9559 15.9559 17.1764 17.1764 18.3562 18.3562 19.0918 19.0918 19.6520 19.6520 20.9308 20.9308 20.9605 20.9605 22.4147 22.4147 22.6245 22.6245 24.0787 24.0787 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 0.9998 0.9998 0.4271 0.4271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5059 ( 5881 PWs) bands (ev): -67.9712 -67.9712 -67.9555 -67.9555 -67.9488 -67.9488 -67.8498 -67.8498 -67.8482 -67.8482 -36.8099 -36.8099 -36.7925 -36.7925 -36.7560 -36.7560 -36.6881 -36.6881 -36.6745 -36.6745 -32.4689 -32.4689 -32.3982 -32.3982 -32.3724 -32.3724 -32.3063 -32.3063 -32.3008 -32.3008 -32.2551 -32.2551 -32.2001 -32.2001 -32.1702 -32.1702 -32.1294 -32.1294 -32.1183 -32.1183 -10.6212 -10.6212 2.5097 2.5097 4.3760 4.3760 4.4479 4.4479 11.2229 11.2229 11.3779 11.3779 11.8616 11.8616 11.9141 11.9141 12.3890 12.3890 12.4932 12.4932 12.5846 12.5846 12.7648 12.7648 12.9520 12.9520 13.0138 13.0138 13.2687 13.2687 13.3380 13.3380 13.5974 13.5974 13.7405 13.7405 13.9139 13.9139 13.9984 13.9984 14.1950 14.1950 14.3033 14.3033 14.4193 14.4193 14.6829 14.6829 14.8005 14.8005 15.0583 15.0583 15.1542 15.1542 15.2560 15.2560 15.7074 15.7074 15.7607 15.7607 16.2228 16.2228 16.4630 16.4630 18.3057 18.3057 18.4258 18.4258 19.0880 19.0880 19.7043 19.7043 21.6779 21.6779 22.6074 22.6074 22.8667 22.8667 24.1855 24.1855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 5840 PWs) bands (ev): -67.9706 -67.9706 -67.9633 -67.9633 -67.9488 -67.9488 -67.8457 -67.8457 -67.8450 -67.8450 -36.8077 -36.8077 -36.7992 -36.7992 -36.7949 -36.7949 -36.6641 -36.6641 -36.6501 -36.6501 -32.4730 -32.4730 -32.4282 -32.4282 -32.3955 -32.3955 -32.2949 -32.2949 -32.2641 -32.2641 -32.2139 -32.2139 -32.2005 -32.2005 -32.1715 -32.1715 -32.1514 -32.1514 -32.1317 -32.1317 -10.6389 -10.6389 2.5553 2.5553 4.3555 4.3555 4.6195 4.6195 11.0333 11.0333 11.6080 11.6080 11.9990 11.9990 12.1058 12.1058 12.1115 12.1115 12.2968 12.2968 12.3286 12.3286 12.5471 12.5471 12.5858 12.5858 12.6760 12.6760 13.3634 13.3634 13.4322 13.4322 13.5723 13.5723 13.9630 13.9630 14.0520 14.0520 14.0775 14.0775 14.2941 14.2941 14.4934 14.4934 14.5957 14.5957 14.6916 14.6916 14.6992 14.6992 14.7428 14.7428 14.8514 14.8514 14.9238 14.9238 15.3082 15.3082 15.4233 15.4233 16.2969 16.2969 16.4861 16.4861 18.9373 18.9373 19.7215 19.7215 20.0735 20.0735 20.2361 20.2361 20.8788 20.8788 24.1096 24.1096 24.1872 24.1872 24.2372 24.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2529 ( 5860 PWs) bands (ev): -67.9690 -67.9690 -67.9622 -67.9622 -67.9488 -67.9488 -67.8468 -67.8468 -67.8466 -67.8466 -36.8084 -36.8084 -36.7929 -36.7929 -36.7857 -36.7857 -36.6711 -36.6711 -36.6596 -36.6596 -32.4630 -32.4630 -32.4269 -32.4269 -32.3841 -32.3841 -32.2967 -32.2967 -32.2696 -32.2696 -32.2481 -32.2481 -32.1896 -32.1896 -32.1782 -32.1782 -32.1454 -32.1454 -32.1216 -32.1216 -10.6318 -10.6318 2.5408 2.5408 4.3849 4.3849 4.5266 4.5266 11.1489 11.1489 11.3792 11.3792 12.0296 12.0296 12.1193 12.1193 12.1708 12.1708 12.4489 12.4489 12.6762 12.6762 12.7620 12.7620 12.8966 12.8966 12.9412 12.9412 13.1712 13.1712 13.2876 13.2876 13.3405 13.3405 13.7423 13.7423 13.8352 13.8352 13.9312 13.9312 13.9855 13.9855 14.3502 14.3502 14.4900 14.4900 14.6987 14.6987 14.7503 14.7503 14.9369 14.9369 15.0867 15.0867 15.2289 15.2289 15.4022 15.4022 15.5206 15.5206 15.9269 15.9269 16.9202 16.9202 18.9467 18.9467 19.0316 19.0316 19.9519 19.9519 20.4492 20.4492 20.5795 20.5795 22.2834 22.2834 23.2833 23.2833 24.6788 24.6788 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 0.8629 0.8629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.5059 ( 5869 PWs) bands (ev): -67.9664 -67.9664 -67.9604 -67.9604 -67.9488 -67.9488 -67.8493 -67.8493 -67.8487 -67.8487 -36.8092 -36.8092 -36.7811 -36.7811 -36.7668 -36.7668 -36.6842 -36.6842 -36.6790 -36.6790 -32.4500 -32.4500 -32.4119 -32.4119 -32.3664 -32.3664 -32.3070 -32.3070 -32.2961 -32.2961 -32.2637 -32.2637 -32.2032 -32.2032 -32.1770 -32.1770 -32.1268 -32.1268 -32.1189 -32.1189 -10.6201 -10.6201 2.5110 2.5110 4.3843 4.3843 4.4437 4.4437 11.4388 11.4388 11.5557 11.5557 11.9597 11.9597 12.2157 12.2157 12.2456 12.2456 12.4551 12.4551 12.5299 12.5299 12.6144 12.6144 12.7340 12.7340 12.9860 12.9860 13.1418 13.1418 13.2906 13.2906 13.5258 13.5258 13.7509 13.7509 13.8887 13.8887 14.0930 14.0930 14.1825 14.1825 14.3615 14.3615 14.4936 14.4936 14.7148 14.7148 14.8562 14.8562 14.8931 14.8931 15.0122 15.0122 15.1615 15.1615 15.5012 15.5012 15.6561 15.6561 15.9022 15.9022 17.4444 17.4444 17.6407 17.6407 18.5245 18.5245 19.4357 19.4357 20.4507 20.4507 21.2337 21.2337 21.7822 21.7822 22.4778 22.4778 23.5264 23.5264 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 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.9519 ev ! total energy = -1360.34864289 Ry Harris-Foulkes estimate = -1360.34864289 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -644.33647184 Ry hartree contribution = 377.03456167 Ry xc contribution = -174.77790186 Ry ewald contribution = -918.26845931 Ry smearing contrib. (-TS) = -0.00037154 Ry convergence has been achieved in 9 iterations Writing output data file BaPd5.save init_run : 2.12s CPU 2.24s WALL ( 1 calls) electrons : 58.52s CPU 61.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.27s CPU 49.66s WALL ( 10 calls) sum_band : 8.81s CPU 9.59s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.44s CPU 2.30s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 315 calls) cegterg : 46.38s CPU 47.59s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 150 calls) addusdens : 0.95s CPU 1.66s WALL ( 10 calls) Called by *egterg: h_psi : 30.81s CPU 31.29s WALL ( 539 calls) s_psi : 2.39s CPU 2.44s WALL ( 539 calls) g_psi : 0.06s CPU 0.05s WALL ( 374 calls) cdiaghg : 9.96s CPU 10.10s WALL ( 509 calls) cegterg:over : 1.67s CPU 1.68s WALL ( 374 calls) cegterg:upda : 1.17s CPU 1.18s WALL ( 374 calls) cegterg:last : 0.55s CPU 0.57s WALL ( 150 calls) cdiaghg:chol : 0.59s CPU 0.62s WALL ( 509 calls) cdiaghg:inve : 0.44s CPU 0.44s WALL ( 509 calls) cdiaghg:para : 0.89s CPU 0.83s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 26.62s CPU 26.93s WALL ( 539 calls) h_psi:vnl : 4.11s CPU 4.28s WALL ( 539 calls) add_vuspsi : 2.31s CPU 2.38s WALL ( 539 calls) General routines calbec : 2.54s CPU 2.64s WALL ( 689 calls) fft : 0.24s CPU 0.23s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 29.72s CPU 29.95s WALL ( 215416 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 8.77s CPU 8.90s WALL ( 215800 calls) PWSCF : 1m 4.36s CPU 1m 8.69s WALL This run was terminated on: 14: 2: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=