Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:42:22 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 38 23 6 3630 1723 248 Max 40 24 7 3638 1750 259 Sum 2741 1685 465 261691 125027 18067 bravais-lattice index = 14 lattice parameter (alat) = 9.4486 a.u. unit-cell volume = 2043.0578 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.448630 celldm(2)= 1.000000 celldm(3)= 2.422000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.422000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.412882 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Pb 14.00 207.20000 Pb( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1376273), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1376273), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1376273), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1376273), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1376273), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1376273), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 261691 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 125027 G-vectors FFT dimensions: ( 48, 48, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 444, 140) NL pseudopotentials 0.89 Mb ( 222, 262) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3630) G-vector shells 0.01 Mb ( 1834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.79 Mb ( 444, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.12 Mb ( 262, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 115.95811, renormalised to 116.00000 Starting wfc are 132 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 8.1 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.68E-05, avg # of iterations = 7.2 total cpu time spent up to now is 28.1 secs total energy = -1172.78500655 Ry Harris-Foulkes estimate = -1172.84665728 Ry estimated scf accuracy < 0.11591477 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 5.2 total cpu time spent up to now is 38.5 secs total energy = -1172.79725026 Ry Harris-Foulkes estimate = -1172.84333122 Ry estimated scf accuracy < 0.09045737 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 4.9 total cpu time spent up to now is 47.5 secs total energy = -1172.81013838 Ry Harris-Foulkes estimate = -1172.82398426 Ry estimated scf accuracy < 0.02935327 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 5.4 total cpu time spent up to now is 57.1 secs total energy = -1172.80612530 Ry Harris-Foulkes estimate = -1172.83469232 Ry estimated scf accuracy < 0.15519718 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 5.4 total cpu time spent up to now is 66.0 secs total energy = -1172.82038475 Ry Harris-Foulkes estimate = -1172.82087936 Ry estimated scf accuracy < 0.00197422 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 5.3 total cpu time spent up to now is 74.7 secs total energy = -1172.82056666 Ry Harris-Foulkes estimate = -1172.82061355 Ry estimated scf accuracy < 0.00025836 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.2 total cpu time spent up to now is 81.3 secs total energy = -1172.82058795 Ry Harris-Foulkes estimate = -1172.82059050 Ry estimated scf accuracy < 0.00001380 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.6 total cpu time spent up to now is 89.2 secs total energy = -1172.82059047 Ry Harris-Foulkes estimate = -1172.82059054 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 98.6 secs total energy = -1172.82059059 Ry Harris-Foulkes estimate = -1172.82059064 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 105.6 secs total energy = -1172.82059061 Ry Harris-Foulkes estimate = -1172.82059062 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 2.1 total cpu time spent up to now is 112.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15699 PWs) bands (ev): -67.7626 -67.7626 -67.7622 -67.7622 -67.5992 -67.5992 -67.5992 -67.5992 -34.7035 -34.7035 -34.7009 -34.7009 -34.5399 -34.5399 -34.5398 -34.5398 -34.4160 -34.4160 -34.4152 -34.4152 -34.4143 -34.4143 -34.4114 -34.4114 -34.2543 -34.2543 -34.2542 -34.2542 -34.2499 -34.2499 -34.2498 -34.2498 -19.7598 -19.7598 -19.7596 -19.7596 -9.3060 -9.3060 -9.2586 -9.2586 -9.2258 -9.2258 -9.2204 -9.2204 -9.1704 -9.1704 -9.1671 -9.1671 -9.1451 -9.1451 -9.1434 -9.1434 -6.8136 -6.8136 -6.8090 -6.8090 -6.6949 -6.6949 -6.6483 -6.6483 -6.6441 -6.6441 -6.6417 -6.6417 -6.6304 -6.6304 -6.6194 -6.6194 -6.6122 -6.6122 -6.6104 -6.6104 -6.5871 -6.5871 -6.5841 -6.5841 -6.3824 -6.3824 -6.3475 -6.3475 -4.4540 -4.4540 -4.4032 -4.4032 -4.3344 -4.3344 -4.3277 -4.3277 -1.3180 -1.3180 -0.4279 -0.4279 0.2526 0.2526 2.0966 2.0966 4.8707 4.8707 5.0137 5.0137 5.8371 5.8371 6.7677 6.7677 6.8599 6.8599 7.4657 7.4657 7.6160 7.6160 8.3044 8.3044 8.6529 8.6529 8.7300 8.7300 9.0779 9.0779 9.1551 9.1551 9.2119 9.2119 10.4750 10.4750 10.5706 10.5706 10.7360 10.7360 10.9101 10.9101 10.9783 10.9783 11.1067 11.1067 11.3995 11.3995 11.4929 11.4929 11.9478 11.9478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1376 ( 15696 PWs) bands (ev): -67.7626 -67.7626 -67.7623 -67.7623 -67.5992 -67.5992 -67.5992 -67.5992 -34.7035 -34.7035 -34.7009 -34.7009 -34.5398 -34.5398 -34.5398 -34.5398 -34.4160 -34.4160 -34.4152 -34.4152 -34.4143 -34.4143 -34.4114 -34.4114 -34.2543 -34.2543 -34.2543 -34.2543 -34.2499 -34.2499 -34.2498 -34.2498 -19.7598 -19.7598 -19.7597 -19.7597 -9.3059 -9.3059 -9.2587 -9.2587 -9.2257 -9.2257 -9.2205 -9.2205 -9.1705 -9.1705 -9.1670 -9.1670 -9.1452 -9.1452 -9.1434 -9.1434 -6.8134 -6.8134 -6.8090 -6.8090 -6.6948 -6.6948 -6.6510 -6.6510 -6.6426 -6.6426 -6.6416 -6.6416 -6.6306 -6.6306 -6.6189 -6.6189 -6.6123 -6.6123 -6.6106 -6.6106 -6.5871 -6.5871 -6.5842 -6.5842 -6.3746 -6.3746 -6.3544 -6.3544 -4.4452 -4.4452 -4.4126 -4.4126 -4.3333 -4.3333 -4.3288 -4.3288 -1.2959 -1.2959 -0.4916 -0.4916 0.3042 0.3042 2.0966 2.0966 4.4408 4.4408 5.7939 5.7939 5.8376 5.8376 6.7689 6.7689 6.8271 6.8271 7.0546 7.0546 7.4603 7.4603 8.1717 8.1717 8.2853 8.2853 9.1268 9.1268 9.1733 9.1733 9.2073 9.2073 9.9737 9.9737 10.0854 10.0854 10.2988 10.2988 10.4653 10.4653 10.5915 10.5915 11.0450 11.0450 11.4188 11.4188 11.4633 11.4633 11.6932 11.6932 11.8524 11.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 15653 PWs) bands (ev): -67.7626 -67.7626 -67.7623 -67.7623 -67.5992 -67.5992 -67.5992 -67.5992 -34.7033 -34.7033 -34.7011 -34.7011 -34.5398 -34.5398 -34.5398 -34.5398 -34.4155 -34.4155 -34.4151 -34.4151 -34.4143 -34.4143 -34.4118 -34.4118 -34.2543 -34.2543 -34.2542 -34.2542 -34.2499 -34.2499 -34.2498 -34.2498 -19.7586 -19.7586 -19.7585 -19.7585 -9.2993 -9.2993 -9.2611 -9.2611 -9.2245 -9.2245 -9.2205 -9.2205 -9.1698 -9.1698 -9.1672 -9.1672 -9.1446 -9.1446 -9.1433 -9.1433 -6.7983 -6.7983 -6.7950 -6.7950 -6.6908 -6.6908 -6.6591 -6.6591 -6.6511 -6.6511 -6.6403 -6.6403 -6.6313 -6.6313 -6.6305 -6.6305 -6.6176 -6.6176 -6.6104 -6.6104 -6.5939 -6.5939 -6.5901 -6.5901 -6.3816 -6.3816 -6.3515 -6.3515 -4.4519 -4.4519 -4.4146 -4.4146 -4.3556 -4.3556 -4.3479 -4.3479 -1.0954 -1.0954 -0.2905 -0.2905 0.3118 0.3118 1.5592 1.5592 4.8494 4.8494 5.1410 5.1410 6.0901 6.0901 6.3487 6.3487 7.0526 7.0526 7.1084 7.1084 7.3014 7.3014 7.9901 7.9901 8.2528 8.2528 8.5797 8.5797 9.3152 9.3152 9.7231 9.7231 9.9530 9.9530 10.0352 10.0352 10.2452 10.2452 10.2853 10.2853 10.5310 10.5310 10.8860 10.8860 10.8883 10.8883 11.2787 11.2787 11.7800 11.7800 12.0423 12.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2533 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1376 ( 15641 PWs) bands (ev): -67.7626 -67.7626 -67.7623 -67.7623 -67.5992 -67.5992 -67.5992 -67.5992 -34.7033 -34.7033 -34.7011 -34.7011 -34.5398 -34.5398 -34.5398 -34.5398 -34.4155 -34.4155 -34.4151 -34.4151 -34.4143 -34.4143 -34.4118 -34.4118 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7586 -19.7586 -19.7585 -19.7585 -9.2992 -9.2992 -9.2611 -9.2611 -9.2245 -9.2245 -9.2204 -9.2204 -9.1698 -9.1698 -9.1671 -9.1671 -9.1446 -9.1446 -9.1433 -9.1433 -6.7980 -6.7980 -6.7950 -6.7950 -6.6905 -6.6905 -6.6585 -6.6585 -6.6549 -6.6549 -6.6387 -6.6387 -6.6322 -6.6322 -6.6292 -6.6292 -6.6175 -6.6175 -6.6103 -6.6103 -6.5938 -6.5938 -6.5901 -6.5901 -6.3767 -6.3767 -6.3560 -6.3560 -4.4455 -4.4455 -4.4216 -4.4216 -4.3544 -4.3544 -4.3488 -4.3488 -1.0788 -1.0788 -0.3370 -0.3370 0.3454 0.3454 1.5591 1.5591 4.6203 4.6203 5.5863 5.5863 6.0685 6.0685 6.2166 6.2166 6.9897 6.9897 7.1405 7.1405 7.3095 7.3095 7.7984 7.7984 8.2428 8.2428 8.6440 8.6440 9.1872 9.1872 9.6129 9.6129 9.8667 9.8667 10.0780 10.0780 10.3161 10.3161 10.5047 10.5047 10.7649 10.7649 10.8966 10.8966 11.2484 11.2484 11.3173 11.3173 11.5420 11.5420 11.8783 11.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 15613 PWs) bands (ev): -67.7625 -67.7625 -67.7624 -67.7624 -67.5992 -67.5992 -67.5991 -67.5991 -34.7026 -34.7026 -34.7018 -34.7018 -34.5398 -34.5398 -34.5398 -34.5398 -34.4149 -34.4149 -34.4146 -34.4146 -34.4144 -34.4144 -34.4130 -34.4130 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7566 -19.7566 -19.7566 -19.7566 -9.2841 -9.2841 -9.2694 -9.2694 -9.2222 -9.2222 -9.2208 -9.2208 -9.1685 -9.1685 -9.1676 -9.1676 -9.1437 -9.1437 -9.1434 -9.1434 -6.7588 -6.7588 -6.7573 -6.7573 -6.6981 -6.6981 -6.6941 -6.6941 -6.6765 -6.6765 -6.6581 -6.6581 -6.6328 -6.6328 -6.6235 -6.6235 -6.6140 -6.6140 -6.6110 -6.6110 -6.6074 -6.6074 -6.5999 -6.5999 -6.3758 -6.3758 -6.3633 -6.3633 -4.4690 -4.4690 -4.4598 -4.4598 -4.3611 -4.3611 -4.3541 -4.3541 -0.4630 -0.4630 0.0423 0.0423 0.3042 0.3042 0.5055 0.5055 4.7683 4.7683 5.0337 5.0337 6.1240 6.1240 6.6695 6.6695 6.8060 6.8060 7.2965 7.2965 7.5201 7.5201 7.7102 7.7102 7.7882 7.7882 8.0228 8.0228 8.5460 8.5460 9.0469 9.0469 9.6982 9.6982 10.1198 10.1198 10.1636 10.1636 10.7351 10.7351 10.8504 10.8504 11.0573 11.0573 11.2652 11.2652 11.3818 11.3818 11.5535 11.5535 11.7256 11.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1376 ( 15621 PWs) bands (ev): -67.7625 -67.7625 -67.7624 -67.7624 -67.5992 -67.5992 -67.5992 -67.5992 -34.7026 -34.7026 -34.7018 -34.7018 -34.5398 -34.5398 -34.5398 -34.5398 -34.4149 -34.4149 -34.4146 -34.4146 -34.4144 -34.4144 -34.4130 -34.4130 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7566 -19.7566 -19.7566 -19.7566 -9.2841 -9.2841 -9.2694 -9.2694 -9.2223 -9.2223 -9.2208 -9.2208 -9.1686 -9.1686 -9.1676 -9.1676 -9.1438 -9.1438 -9.1433 -9.1433 -6.7586 -6.7586 -6.7573 -6.7573 -6.6977 -6.6977 -6.6945 -6.6945 -6.6764 -6.6764 -6.6588 -6.6588 -6.6328 -6.6328 -6.6236 -6.6236 -6.6140 -6.6140 -6.6111 -6.6111 -6.6072 -6.6072 -6.5997 -6.5997 -6.3745 -6.3745 -6.3645 -6.3645 -4.4678 -4.4678 -4.4617 -4.4617 -4.3596 -4.3596 -4.3547 -4.3547 -0.4548 -0.4548 0.0242 0.0242 0.3126 0.3126 0.5030 0.5030 4.9120 4.9120 5.1078 5.1078 5.6938 5.6938 6.3827 6.3827 7.1145 7.1145 7.3398 7.3398 7.5594 7.5594 7.7449 7.7449 7.9928 7.9928 8.3545 8.3545 8.6505 8.6505 9.0828 9.0828 9.3592 9.3592 9.7503 9.7503 10.1225 10.1225 10.2517 10.2517 10.3242 10.3242 10.8139 10.8139 11.6444 11.6444 11.7570 11.7570 11.8580 11.8580 12.1355 12.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 15628 PWs) bands (ev): -67.7626 -67.7626 -67.7623 -67.7623 -67.5992 -67.5992 -67.5992 -67.5992 -34.7031 -34.7031 -34.7013 -34.7013 -34.5398 -34.5398 -34.5398 -34.5398 -34.4157 -34.4157 -34.4146 -34.4146 -34.4145 -34.4145 -34.4120 -34.4120 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7574 -19.7574 -19.7573 -19.7573 -9.2952 -9.2952 -9.2642 -9.2642 -9.2231 -9.2231 -9.2199 -9.2199 -9.1694 -9.1694 -9.1672 -9.1672 -9.1441 -9.1441 -9.1430 -9.1430 -6.7876 -6.7876 -6.7865 -6.7865 -6.6946 -6.6946 -6.6662 -6.6662 -6.6579 -6.6579 -6.6501 -6.6501 -6.6359 -6.6359 -6.6251 -6.6251 -6.6163 -6.6163 -6.6122 -6.6122 -6.6006 -6.6006 -6.5894 -6.5894 -6.3761 -6.3761 -6.3544 -6.3544 -4.4416 -4.4416 -4.4113 -4.4113 -4.3806 -4.3806 -4.3769 -4.3769 -0.8833 -0.8833 -0.1715 -0.1715 0.3460 0.3460 1.3077 1.3077 4.8644 4.8644 5.1228 5.1228 5.5740 5.5740 6.0409 6.0409 6.8261 6.8261 7.1262 7.1262 7.5303 7.5303 7.9111 7.9111 7.9962 7.9962 8.2653 8.2653 8.5270 8.5270 9.7511 9.7511 9.9185 9.9185 10.0734 10.0734 10.5620 10.5620 10.7951 10.7951 11.0270 11.0270 11.2940 11.2940 11.3074 11.3074 11.7956 11.7956 11.8366 11.8367 11.9154 11.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9422 0.9422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1376 ( 15655 PWs) bands (ev): -67.7626 -67.7626 -67.7623 -67.7623 -67.5992 -67.5992 -67.5992 -67.5992 -34.7031 -34.7031 -34.7013 -34.7013 -34.5398 -34.5398 -34.5398 -34.5398 -34.4157 -34.4157 -34.4146 -34.4146 -34.4145 -34.4145 -34.4121 -34.4121 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7574 -19.7574 -19.7573 -19.7573 -9.2953 -9.2953 -9.2642 -9.2642 -9.2232 -9.2232 -9.2199 -9.2199 -9.1695 -9.1695 -9.1673 -9.1673 -9.1441 -9.1441 -9.1431 -9.1431 -6.7876 -6.7876 -6.7864 -6.7864 -6.6941 -6.6941 -6.6661 -6.6661 -6.6581 -6.6581 -6.6543 -6.6543 -6.6330 -6.6330 -6.6250 -6.6250 -6.6169 -6.6169 -6.6118 -6.6118 -6.6008 -6.6008 -6.5895 -6.5895 -6.3718 -6.3718 -6.3584 -6.3584 -4.4366 -4.4366 -4.4175 -4.4175 -4.3794 -4.3794 -4.3770 -4.3770 -0.8701 -0.8701 -0.2066 -0.2066 0.3691 0.3691 1.3077 1.3077 4.6305 4.6305 5.5401 5.5401 5.6900 5.6900 6.0170 6.0170 6.3857 6.3857 7.2032 7.2032 7.6409 7.6409 7.7160 7.7160 7.9797 7.9797 8.3689 8.3689 8.4888 8.4888 9.6123 9.6123 10.2042 10.2042 10.3446 10.3446 10.5548 10.5548 10.7505 10.7505 10.8378 10.8378 11.2405 11.2405 11.5352 11.5352 11.6127 11.6127 11.8562 11.8562 12.0125 12.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 15606 PWs) bands (ev): -67.7625 -67.7625 -67.7624 -67.7624 -67.5992 -67.5992 -67.5992 -67.5992 -34.7025 -34.7025 -34.7019 -34.7019 -34.5398 -34.5398 -34.5398 -34.5398 -34.4155 -34.4155 -34.4150 -34.4150 -34.4136 -34.4136 -34.4127 -34.4127 -34.2543 -34.2543 -34.2542 -34.2542 -34.2498 -34.2498 -34.2498 -34.2498 -19.7555 -19.7555 -19.7555 -19.7555 -9.2849 -9.2849 -9.2729 -9.2729 -9.2208 -9.2208 -9.2191 -9.2191 -9.1687 -9.1687 -9.1678 -9.1678 -9.1433 -9.1433 -9.1423 -9.1423 -6.7656 -6.7656 -6.7612 -6.7612 -6.7117 -6.7117 -6.7011 -6.7011 -6.6683 -6.6683 -6.6547 -6.6547 -6.6301 -6.6301 -6.6248 -6.6248 -6.6214 -6.6214 -6.6156 -6.6156 -6.5989 -6.5989 -6.5888 -6.5888 -6.3791 -6.3791 -6.3512 -6.3512 -4.4525 -4.4525 -4.4463 -4.4463 -4.3883 -4.3883 -4.3818 -4.3818 -0.2877 -0.2877 0.1097 0.1097 0.3208 0.3208 0.5706 0.5706 4.8553 4.8553 5.0229 5.0229 5.3340 5.3340 6.1135 6.1135 6.3116 6.3116 7.0012 7.0012 7.1111 7.1111 7.2371 7.2371 7.5062 7.5062 7.7629 7.7629 9.5446 9.5446 9.8612 9.8612 9.9959 9.9959 10.1383 10.1383 10.5760 10.5760 10.7232 10.7232 11.0425 11.0425 11.2841 11.2841 11.5751 11.5751 11.6993 11.6993 12.1158 12.1158 12.3579 12.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1376 ( 15638 PWs) bands (ev): -67.7625 -67.7625 -67.7624 -67.7624 -67.5992 -67.5992 -67.5992 -67.5992 -34.7025 -34.7025 -34.7019 -34.7019 -34.5398 -34.5398 -34.5398 -34.5398 -34.4155 -34.4155 -34.4150 -34.4150 -34.4136 -34.4136 -34.4127 -34.4127 -34.2543 -34.2543 -34.2543 -34.2543 -34.2498 -34.2498 -34.2498 -34.2498 -19.7555 -19.7555 -19.7555 -19.7555 -9.2850 -9.2850 -9.2729 -9.2729 -9.2209 -9.2209 -9.2192 -9.2192 -9.1688 -9.1688 -9.1679 -9.1679 -9.1434 -9.1434 -9.1423 -9.1423 -6.7658 -6.7658 -6.7612 -6.7612 -6.7114 -6.7114 -6.7013 -6.7013 -6.6687 -6.6687 -6.6551 -6.6551 -6.6297 -6.6297 -6.6246 -6.6246 -6.6222 -6.6222 -6.6154 -6.6154 -6.5990 -6.5990 -6.5888 -6.5888 -6.3788 -6.3788 -6.3515 -6.3515 -4.4518 -4.4518 -4.4477 -4.4477 -4.3869 -4.3869 -4.3824 -4.3824 -0.2795 -0.2795 0.0930 0.0930 0.3294 0.3294 0.5683 0.5683 4.7731 4.7731 5.1111 5.1111 5.4825 5.4825 5.9784 5.9784 6.2768 6.2768 6.7940 6.7940 7.0713 7.0713 7.3677 7.3677 7.6140 7.6140 7.8964 7.8964 9.4354 9.4354 9.6510 9.6510 9.8088 9.8088 10.4282 10.4282 10.6407 10.6407 10.9090 10.9090 10.9669 10.9669 11.2940 11.2940 11.5894 11.5894 11.8621 11.8621 12.0127 12.0127 12.2429 12.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 15624 PWs) bands (ev): -67.7624 -67.7624 -67.7624 -67.7624 -67.5992 -67.5992 -67.5992 -67.5992 -34.7023 -34.7023 -34.7021 -34.7021 -34.5398 -34.5398 -34.5398 -34.5398 -34.4158 -34.4158 -34.4156 -34.4156 -34.4129 -34.4129 -34.4125 -34.4125 -34.2543 -34.2543 -34.2543 -34.2543 -34.2498 -34.2498 -34.2498 -34.2498 -19.7537 -19.7537 -19.7537 -19.7537 -9.2846 -9.2846 -9.2798 -9.2798 -9.2182 -9.2182 -9.2172 -9.2172 -9.1688 -9.1688 -9.1684 -9.1684 -9.1421 -9.1421 -9.1412 -9.1412 -6.7738 -6.7738 -6.7701 -6.7701 -6.7205 -6.7205 -6.7137 -6.7137 -6.6720 -6.6720 -6.6542 -6.6542 -6.6250 -6.6250 -6.6245 -6.6245 -6.6180 -6.6180 -6.6149 -6.6149 -6.5900 -6.5900 -6.5841 -6.5841 -6.3699 -6.3699 -6.3474 -6.3474 -4.4375 -4.4375 -4.4367 -4.4367 -4.4177 -4.4177 -4.4121 -4.4121 0.1417 0.1417 0.2607 0.2607 0.3223 0.3223 0.5508 0.5508 4.4242 4.4242 4.7412 4.7412 5.0803 5.0803 5.1627 5.1627 6.0128 6.0128 6.6566 6.6566 6.9754 6.9754 7.0840 7.0840 7.2288 7.2288 7.3424 7.3424 9.7060 9.7060 10.0083 10.0083 10.1130 10.1130 10.5319 10.5319 11.0039 11.0039 11.0892 11.0892 11.5755 11.5755 12.1747 12.1747 12.2230 12.2230 12.3529 12.3529 12.4197 12.4197 12.7007 12.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1376 ( 15612 PWs) bands (ev): -67.7624 -67.7624 -67.7624 -67.7624 -67.5992 -67.5992 -67.5991 -67.5991 -34.7023 -34.7023 -34.7021 -34.7021 -34.5398 -34.5398 -34.5398 -34.5398 -34.4158 -34.4158 -34.4156 -34.4156 -34.4128 -34.4128 -34.4125 -34.4125 -34.2543 -34.2543 -34.2543 -34.2543 -34.2498 -34.2498 -34.2498 -34.2498 -19.7537 -19.7537 -19.7537 -19.7537 -9.2845 -9.2845 -9.2798 -9.2798 -9.2182 -9.2182 -9.2171 -9.2171 -9.1688 -9.1688 -9.1683 -9.1683 -9.1421 -9.1421 -9.1412 -9.1412 -6.7738 -6.7738 -6.7701 -6.7701 -6.7204 -6.7204 -6.7136 -6.7136 -6.6721 -6.6721 -6.6542 -6.6542 -6.6258 -6.6258 -6.6251 -6.6251 -6.6175 -6.6175 -6.6140 -6.6140 -6.5900 -6.5900 -6.5841 -6.5841 -6.3698 -6.3698 -6.3474 -6.3474 -4.4375 -4.4375 -4.4369 -4.4369 -4.4168 -4.4168 -4.4127 -4.4127 0.1552 0.1552 0.2394 0.2394 0.3312 0.3312 0.5509 0.5509 4.3274 4.3274 4.7807 4.7807 5.0955 5.0955 5.1857 5.1857 6.1694 6.1694 6.6729 6.6729 6.9052 6.9052 7.0702 7.0702 7.2087 7.2087 7.3507 7.3507 9.3918 9.3918 9.5607 9.5607 10.3811 10.3811 10.6721 10.6721 11.1844 11.1844 11.4728 11.4728 11.6925 11.6925 11.9170 11.9170 12.0124 12.0124 12.4706 12.4706 12.6636 12.6636 12.7004 12.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5650 ev ! total energy = -1172.82059061 Ry Harris-Foulkes estimate = -1172.82059061 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -654.35548375 Ry hartree contribution = 366.04026626 Ry xc contribution = -240.28782931 Ry ewald contribution = -644.21739401 Ry smearing contrib. (-TS) = -0.00014981 Ry convergence has been achieved in 11 iterations Writing output data file BaxMgPbx2.save init_run : 2.54s CPU 2.75s WALL ( 1 calls) electrons : 101.40s CPU 104.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.09s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 87.76s CPU 88.80s WALL ( 12 calls) sum_band : 11.81s CPU 12.67s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.72s CPU 2.51s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 300 calls) cegterg : 84.41s CPU 85.32s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.16s WALL ( 144 calls) addusdens : 0.95s CPU 1.67s WALL ( 12 calls) Called by *egterg: h_psi : 47.05s CPU 47.90s WALL ( 808 calls) s_psi : 3.64s CPU 3.68s WALL ( 808 calls) g_psi : 0.08s CPU 0.09s WALL ( 652 calls) cdiaghg : 24.25s CPU 24.29s WALL ( 784 calls) cegterg:over : 4.02s CPU 4.05s WALL ( 652 calls) cegterg:upda : 3.22s CPU 3.26s WALL ( 652 calls) cegterg:last : 1.19s CPU 1.19s WALL ( 144 calls) cdiaghg:chol : 1.11s CPU 1.16s WALL ( 784 calls) cdiaghg:inve : 0.87s CPU 0.90s WALL ( 784 calls) cdiaghg:para : 1.76s CPU 1.78s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 39.43s CPU 40.30s WALL ( 808 calls) h_psi:vnl : 7.42s CPU 7.44s WALL ( 808 calls) add_vuspsi : 3.64s CPU 3.65s WALL ( 808 calls) General routines calbec : 5.16s CPU 5.18s WALL ( 952 calls) fft : 0.34s CPU 0.35s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 45.10s CPU 46.19s WALL ( 245352 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 28.09s CPU 28.74s WALL ( 245814 calls) PWSCF : 1m50.75s CPU 1m59.01s WALL This run was terminated on: 23:44:21 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=