Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:51 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 5 2168 1082 151 Max 35 22 6 2178 1100 162 Sum 2449 1549 429 156551 78433 11429 bravais-lattice index = 14 lattice parameter (alat) = 9.8455 a.u. unit-cell volume = 1641.2697 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.845472 celldm(2)= 1.000000 celldm(3)= 1.719770 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 1.719770 ) 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 0.581473 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8598848 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8598848 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8598848 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8598848 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8598848 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8598848 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8598848 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8598848 ) 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 0.1938244), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1938244), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1938244), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1938244), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1938244), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1938244), 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: 156551 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 78433 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 296, 158) NL pseudopotentials 0.69 Mb ( 148, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2178) G-vector shells 0.01 Mb ( 1106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 296, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.47 Mb ( 304, 2, 158) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.98274, renormalised to 132.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 17.8 secs total energy = -993.72141029 Ry Harris-Foulkes estimate = -996.60183288 Ry estimated scf accuracy < 3.65644379 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.1 secs total energy = -993.75351971 Ry Harris-Foulkes estimate = -997.51798105 Ry estimated scf accuracy < 8.88598550 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.4 secs total energy = -995.54117979 Ry Harris-Foulkes estimate = -995.71610472 Ry estimated scf accuracy < 0.50108859 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.5 total cpu time spent up to now is 46.1 secs total energy = -995.56776519 Ry Harris-Foulkes estimate = -995.60180721 Ry estimated scf accuracy < 0.07183912 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 7.2 total cpu time spent up to now is 57.4 secs total energy = -995.54334266 Ry Harris-Foulkes estimate = -995.63925717 Ry estimated scf accuracy < 0.73912757 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 64.6 secs total energy = -995.58611528 Ry Harris-Foulkes estimate = -995.58868400 Ry estimated scf accuracy < 0.01121174 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 4.5 total cpu time spent up to now is 72.7 secs total energy = -995.58746453 Ry Harris-Foulkes estimate = -995.58781591 Ry estimated scf accuracy < 0.00254923 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 4.0 total cpu time spent up to now is 80.6 secs total energy = -995.58766050 Ry Harris-Foulkes estimate = -995.58765988 Ry estimated scf accuracy < 0.00000605 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 4.2 total cpu time spent up to now is 92.6 secs total energy = -995.58766358 Ry Harris-Foulkes estimate = -995.58766860 Ry estimated scf accuracy < 0.00002540 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.5 secs total energy = -995.58766651 Ry Harris-Foulkes estimate = -995.58766738 Ry estimated scf accuracy < 0.00000816 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 105.7 secs total energy = -995.58766683 Ry Harris-Foulkes estimate = -995.58766687 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs total energy = -995.58766685 Ry Harris-Foulkes estimate = -995.58766686 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 1.5 total cpu time spent up to now is 119.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9823 PWs) bands (ev): -27.9472 -27.9472 -27.9371 -27.9371 -18.0174 -18.0174 -18.0050 -18.0050 -17.8675 -17.8675 -17.7542 -17.7542 -16.9127 -16.9127 -16.8987 -16.8987 -16.8938 -16.8938 -16.8819 -16.8819 -16.2497 -16.2497 -16.2475 -16.2475 -14.6635 -14.6635 -14.6545 -14.6545 -12.7617 -12.7617 -12.5498 -12.5498 -12.5036 -12.5036 -12.4997 -12.4997 -10.7166 -10.7166 -10.7119 -10.7119 -10.3035 -10.3035 -10.1188 -10.1188 -10.0957 -10.0957 -9.9256 -9.9256 -9.9132 -9.9132 -9.9107 -9.9107 -9.6807 -9.6807 -9.5783 -9.5783 -9.5041 -9.5041 -9.3976 -9.3976 -3.9891 -3.9891 -2.9926 -2.9926 -1.0853 -1.0853 -0.1090 -0.1090 0.0064 0.0064 0.0328 0.0328 0.1595 0.1595 0.2675 0.2675 0.2732 0.2732 0.6429 0.6429 0.7017 0.7017 0.9701 0.9701 1.0157 1.0157 1.1607 1.1607 1.1857 1.1857 1.2523 1.2523 1.5815 1.5815 1.5885 1.5885 1.9826 1.9826 2.0057 2.0057 2.3612 2.3612 2.4780 2.4780 3.1357 3.1357 3.1659 3.1659 3.2217 3.2217 3.2258 3.2258 3.2906 3.2906 3.6223 3.6223 3.6255 3.6255 3.8489 3.8489 3.8506 3.8506 3.9783 3.9783 4.2614 4.2614 4.2905 4.2905 4.2915 4.2915 4.3193 4.3193 4.3197 4.3197 5.1126 5.1126 8.8035 8.8035 9.4857 9.4857 10.4444 10.4444 10.9226 10.9226 11.8287 11.8287 11.9923 11.9923 12.0959 12.0959 12.6669 12.6669 12.6729 12.6729 13.0664 13.0664 13.2489 13.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9930 0.9930 0.9924 0.9924 0.9445 0.9445 0.9428 0.9428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9786 PWs) bands (ev): -27.9447 -27.9447 -27.9396 -27.9396 -17.9903 -17.9903 -17.9902 -17.9902 -17.8658 -17.8658 -17.8032 -17.8032 -16.9080 -16.9080 -16.8985 -16.8985 -16.8944 -16.8944 -16.8861 -16.8861 -16.2491 -16.2491 -16.2480 -16.2480 -14.6614 -14.6614 -14.6569 -14.6569 -12.7032 -12.7032 -12.5975 -12.5975 -12.5026 -12.5026 -12.5006 -12.5006 -10.7134 -10.7134 -10.7111 -10.7111 -10.2170 -10.2170 -10.1129 -10.1129 -10.1013 -10.1013 -10.0306 -10.0306 -9.9126 -9.9126 -9.9113 -9.9113 -9.6504 -9.6504 -9.6011 -9.6011 -9.4758 -9.4758 -9.4234 -9.4234 -3.8436 -3.8436 -3.3974 -3.3974 -0.4923 -0.4923 -0.0572 -0.0572 -0.0518 -0.0518 0.0589 0.0589 0.1216 0.1216 0.2746 0.2746 0.2828 0.2828 0.4018 0.4018 0.7744 0.7744 1.0083 1.0083 1.0406 1.0406 1.0628 1.0628 1.1334 1.1334 1.1524 1.1524 1.6857 1.6857 1.6969 1.6969 1.8874 1.8874 1.9067 1.9067 2.3898 2.3898 2.4481 2.4481 3.1717 3.1717 3.1938 3.1938 3.2536 3.2536 3.2791 3.2791 3.5150 3.5150 3.6231 3.6231 3.6247 3.6247 3.8518 3.8518 3.8525 3.8525 4.0195 4.0195 4.2046 4.2046 4.2908 4.2908 4.2909 4.2909 4.3125 4.3125 4.3131 4.3131 4.4986 4.4986 9.2464 9.2464 9.5334 9.5334 10.4831 10.4831 10.7239 10.7239 12.0258 12.0258 12.1299 12.1299 12.2324 12.2324 12.4533 12.4533 12.5165 12.5165 12.6637 12.6637 13.3900 13.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.9928 0.9928 0.9656 0.9656 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9790 PWs) bands (ev): -27.9469 -27.9469 -27.9368 -27.9368 -17.9979 -17.9979 -17.9643 -17.9643 -17.8456 -17.8456 -17.7528 -17.7528 -16.9642 -16.9642 -16.9499 -16.9499 -16.9464 -16.9464 -16.9334 -16.9334 -16.1851 -16.1851 -16.1824 -16.1824 -14.6860 -14.6860 -14.6648 -14.6648 -12.7552 -12.7552 -12.5453 -12.5453 -12.5193 -12.5193 -12.5164 -12.5164 -10.7173 -10.7173 -10.6961 -10.6961 -10.2927 -10.2927 -10.1169 -10.1169 -10.0954 -10.0954 -9.9388 -9.9388 -9.9362 -9.9362 -9.9155 -9.9155 -9.6783 -9.6783 -9.5664 -9.5664 -9.4820 -9.4820 -9.3780 -9.3780 -3.8646 -3.8646 -2.7924 -2.7924 -1.0822 -1.0822 -0.3421 -0.3421 -0.3182 -0.3182 0.1957 0.1957 0.3296 0.3296 0.3464 0.3464 0.3642 0.3642 0.6401 0.6401 0.9022 0.9022 0.9941 0.9941 1.1085 1.1085 1.1460 1.1460 1.1818 1.1818 1.2660 1.2660 1.5472 1.5472 1.5876 1.5876 1.8987 1.8987 1.9399 1.9399 2.4054 2.4054 2.4125 2.4125 2.4750 2.4750 2.9224 2.9224 3.0995 3.0995 3.1045 3.1045 3.4434 3.4434 3.4985 3.4985 3.5886 3.5886 3.8596 3.8596 4.0216 4.0216 4.0467 4.0467 4.1756 4.1756 4.2143 4.2143 4.2521 4.2521 4.2723 4.2723 4.3515 4.3515 5.4036 5.4036 9.0015 9.0015 9.6365 9.6365 10.5244 10.5244 10.9199 10.9199 11.8431 11.8431 11.9654 11.9654 12.1195 12.1195 12.7021 12.7021 12.8165 12.8165 13.2426 13.2426 13.2978 13.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9982 0.9982 0.6158 0.6158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9797 PWs) bands (ev): -27.9444 -27.9444 -27.9393 -27.9393 -17.9606 -17.9606 -17.9489 -17.9489 -17.8541 -17.8541 -17.8027 -17.8027 -16.9597 -16.9597 -16.9508 -16.9508 -16.9458 -16.9458 -16.9376 -16.9376 -16.1845 -16.1845 -16.1831 -16.1831 -14.6857 -14.6857 -14.6654 -14.6654 -12.6971 -12.6971 -12.5924 -12.5924 -12.5186 -12.5186 -12.5172 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6639 0.6639 0.3832 0.3832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9784 PWs) bands (ev): -27.9464 -27.9464 -27.9362 -27.9362 -17.9739 -17.9739 -17.8878 -17.8878 -17.7908 -17.7908 -17.7504 -17.7504 -17.0659 -17.0659 -17.0489 -17.0489 -17.0130 -17.0130 -16.9968 -16.9968 -16.0928 -16.0928 -16.0898 -16.0898 -14.7273 -14.7273 -14.6758 -14.6758 -12.7451 -12.7451 -12.5458 -12.5458 -12.5455 -12.5455 -12.5373 -12.5373 -10.7208 -10.7208 -10.6715 -10.6715 -10.2756 -10.2756 -10.1144 -10.1144 -10.0951 -10.0951 -9.9798 -9.9798 -9.9724 -9.9724 -9.9003 -9.9003 -9.6768 -9.6768 -9.5556 -9.5556 -9.4599 -9.4599 -9.3207 -9.3207 -3.6285 -3.6285 -2.3026 -2.3026 -1.1461 -1.1461 -0.9204 -0.9204 -0.8091 -0.8091 0.4378 0.4378 0.5012 0.5012 0.6394 0.6394 0.6661 0.6661 0.9632 0.9632 1.0116 1.0116 1.0448 1.0448 1.1582 1.1582 1.1921 1.1921 1.3025 1.3025 1.3851 1.3851 1.4731 1.4731 1.5930 1.5930 1.6672 1.6672 1.8620 1.8620 2.0117 2.0117 2.4099 2.4099 2.4531 2.4531 2.4701 2.4701 2.5323 2.5323 2.5859 2.5859 3.2945 3.2945 3.3966 3.3966 3.4999 3.4999 3.8451 3.8451 3.8797 3.8797 4.0561 4.0561 4.1070 4.1070 4.1104 4.1104 4.2424 4.2424 4.3550 4.3550 4.7961 4.7961 5.7961 5.7961 9.3716 9.3716 9.6632 9.6632 10.9106 10.9106 11.0623 11.0623 11.8237 11.8237 11.8781 11.8781 12.3614 12.3614 12.7280 12.7280 12.8858 12.8858 12.9495 12.9496 13.1311 13.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5523 0.5523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9797 PWs) bands (ev): -27.9439 -27.9439 -27.9387 -27.9387 -17.9231 -17.9231 -17.8679 -17.8679 -17.8132 -17.8132 -17.8051 -17.8051 -17.0618 -17.0618 -17.0526 -17.0526 -17.0089 -17.0089 -17.0008 -17.0008 -16.0921 -16.0921 -16.0906 -16.0906 -14.7272 -14.7272 -14.6760 -14.6760 -12.6876 -12.6876 -12.5845 -12.5845 -12.5456 -12.5456 -12.5448 -12.5448 -10.7176 -10.7176 -10.6705 -10.6705 -10.1866 -10.1866 -10.1095 -10.1095 -10.0998 -10.0998 -10.0029 -10.0029 -9.9757 -9.9757 -9.9712 -9.9712 -9.6489 -9.6489 -9.5822 -9.5822 -9.4540 -9.4540 -9.3332 -9.3332 -3.4416 -3.4416 -2.8795 -2.8795 -1.0321 -1.0321 -0.8892 -0.8892 -0.1875 -0.1875 0.4477 0.4477 0.5162 0.5162 0.6695 0.6695 0.7130 0.7130 0.7472 0.7472 0.8613 0.8613 1.0262 1.0262 1.0964 1.0964 1.1685 1.1685 1.3374 1.3374 1.4174 1.4174 1.5708 1.5708 1.6625 1.6625 1.6754 1.6754 1.7970 1.7970 2.0686 2.0686 2.3334 2.3334 2.3986 2.3986 2.4409 2.4409 2.5199 2.5199 2.5788 2.5788 3.2887 3.2887 3.3994 3.3994 3.4978 3.4978 3.8322 3.8322 3.8757 3.8757 4.0555 4.0555 4.1098 4.1098 4.1170 4.1170 4.2347 4.2347 4.3557 4.3557 4.9265 4.9265 5.3791 5.3791 9.6309 9.6309 9.9641 9.9641 10.6510 10.6510 11.1631 11.1631 11.7548 11.7548 11.9291 11.9291 12.4235 12.4235 12.5360 12.5360 12.9553 12.9553 13.0142 13.0142 13.1501 13.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5405 0.5405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9796 PWs) bands (ev): -27.9466 -27.9466 -27.9365 -27.9365 -17.9864 -17.9864 -17.9409 -17.9409 -17.8321 -17.8321 -17.7514 -17.7514 -17.0347 -17.0347 -17.0188 -17.0188 -16.9151 -16.9151 -16.8949 -16.8949 -16.1746 -16.1746 -16.1724 -16.1724 -14.6946 -14.6946 -14.6893 -14.6893 -12.7490 -12.7490 -12.5406 -12.5406 -12.5357 -12.5357 -12.5317 -12.5317 -10.7051 -10.7051 -10.6929 -10.6929 -10.2841 -10.2841 -10.1163 -10.1163 -10.0953 -10.0953 -9.9685 -9.9685 -9.9602 -9.9602 -9.9072 -9.9072 -9.6748 -9.6748 -9.5519 -9.5519 -9.4564 -9.4564 -9.3573 -9.3573 -3.7426 -3.7426 -2.5924 -2.5924 -1.0721 -1.0721 -0.2482 -0.2482 -0.2462 -0.2462 0.0671 0.0671 0.1853 0.1853 0.4258 0.4258 0.4463 0.4463 0.6538 0.6538 1.0245 1.0245 1.0523 1.0523 1.1028 1.1028 1.1459 1.1459 1.2002 1.2002 1.2807 1.2807 1.5431 1.5431 1.5586 1.5586 1.7811 1.7811 1.9790 1.9790 2.1292 2.1292 2.3812 2.3812 2.4612 2.4612 2.7540 2.7540 3.0002 3.0002 3.0137 3.0137 3.1716 3.1716 3.1935 3.1935 3.5758 3.5758 3.6673 3.6673 4.0372 4.0372 4.0933 4.0933 4.1161 4.1161 4.1365 4.1365 4.2606 4.2606 4.2824 4.2824 4.6161 4.6161 5.6666 5.6666 9.1828 9.1828 9.8364 9.8364 10.5634 10.5634 10.9884 10.9884 11.7603 11.7603 11.9737 11.9737 12.1703 12.1703 12.7557 12.7557 12.8881 12.8881 13.0787 13.0787 13.3029 13.3029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9796 PWs) bands (ev): -27.9440 -27.9440 -27.9390 -27.9390 -17.9433 -17.9433 -17.9240 -17.9240 -17.8464 -17.8464 -17.8028 -17.8028 -17.0306 -17.0306 -17.0227 -17.0227 -16.9101 -16.9101 -16.9000 -16.9000 -16.1740 -16.1740 -16.1729 -16.1729 -14.6934 -14.6934 -14.6907 -14.6907 -12.6911 -12.6911 -12.5870 -12.5870 -12.5348 -12.5348 -12.5330 -12.5330 -10.7003 -10.7003 -10.6937 -10.6937 -10.1958 -10.1958 -10.1109 -10.1109 -10.1005 -10.1005 -10.0085 -10.0085 -9.9681 -9.9681 -9.9611 -9.9611 -9.6415 -9.6415 -9.5808 -9.5808 -9.4330 -9.4330 -9.3834 -9.3834 -3.5756 -3.5756 -3.0724 -3.0724 -0.6004 -0.6004 -0.3323 -0.3323 -0.0169 -0.0169 0.1275 0.1275 0.1447 0.1447 0.4421 0.4421 0.4489 0.4489 0.6678 0.6678 0.8053 0.8053 0.9684 0.9684 1.0924 1.0924 1.1561 1.1561 1.2253 1.2253 1.2779 1.2779 1.6263 1.6263 1.6634 1.6634 1.7408 1.7408 1.8831 1.8831 2.2375 2.2375 2.3900 2.3900 2.4445 2.4445 2.5794 2.5794 2.9965 2.9965 3.0049 3.0049 3.1795 3.1795 3.1911 3.1911 3.6020 3.6020 3.6468 3.6468 4.0359 4.0359 4.0610 4.0610 4.1491 4.1491 4.1831 4.1831 4.2372 4.2372 4.2602 4.2602 4.7510 4.7510 5.2283 5.2283 9.6298 9.6298 9.9037 9.9037 10.5380 10.5380 10.8458 10.8458 11.8440 11.8440 12.0090 12.0090 12.3152 12.3152 12.5943 12.5943 12.7865 12.7865 12.9321 12.9321 13.2740 13.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9813 PWs) bands (ev): -27.9460 -27.9460 -27.9359 -27.9359 -17.9704 -17.9704 -17.9016 -17.9016 -17.8062 -17.8062 -17.7490 -17.7490 -17.0517 -17.0517 -17.0338 -17.0338 -16.9664 -16.9664 -16.9464 -16.9464 -16.1476 -16.1476 -16.1448 -16.1448 -14.7338 -14.7338 -14.7025 -14.7025 -12.7391 -12.7391 -12.5631 -12.5631 -12.5584 -12.5584 -12.5322 -12.5322 -10.7036 -10.7036 -10.6726 -10.6726 -10.2701 -10.2701 -10.1174 -10.1174 -10.0955 -10.0955 -10.0140 -10.0140 -9.9967 -9.9967 -9.8918 -9.8918 -9.6723 -9.6723 -9.5353 -9.5353 -9.4232 -9.4232 -9.3052 -9.3052 -3.5146 -3.5146 -2.1156 -2.1156 -1.0775 -1.0775 -0.7340 -0.7340 -0.5670 -0.5670 0.4780 0.4780 0.5693 0.5693 0.6044 0.6044 0.6781 0.6781 0.6950 0.6950 1.0374 1.0374 1.0695 1.0695 1.0800 1.0800 1.1905 1.1905 1.3189 1.3189 1.3634 1.3634 1.4760 1.4760 1.5587 1.5587 1.6212 1.6212 1.7169 1.7169 1.9373 1.9373 2.3183 2.3183 2.3656 2.3656 2.4408 2.4408 2.4931 2.4931 2.5746 2.5746 3.0807 3.0807 3.1007 3.1007 3.2788 3.2788 3.6422 3.6422 3.8200 3.8200 3.9833 3.9833 4.0473 4.0473 4.1772 4.1772 4.2385 4.2385 4.2660 4.2660 5.1281 5.1281 6.0322 6.0322 9.5017 9.5017 9.9611 9.9611 10.9193 10.9193 11.1966 11.1966 11.7318 11.7318 11.9975 11.9975 12.0592 12.0592 12.5994 12.5994 12.9413 12.9413 13.1567 13.1567 13.1916 13.1916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9809 PWs) bands (ev): -27.9435 -27.9435 -27.9384 -27.9384 -17.9195 -17.9195 -17.8801 -17.8801 -17.8287 -17.8287 -17.8051 -17.8051 -17.0472 -17.0472 -17.0379 -17.0379 -16.9614 -16.9614 -16.9514 -16.9514 -16.1469 -16.1469 -16.1455 -16.1455 -14.7337 -14.7337 -14.7026 -14.7026 -12.6816 -12.6816 -12.5786 -12.5786 -12.5620 -12.5620 -12.5594 -12.5594 -10.7004 -10.7004 -10.6719 -10.6719 -10.1803 -10.1803 -10.1118 -10.1118 -10.1009 -10.1009 -10.0131 -10.0131 -10.0016 -10.0016 -9.9881 -9.9881 -9.6385 -9.6385 -9.5657 -9.5657 -9.4108 -9.4108 -9.3244 -9.3244 -3.3248 -3.3248 -2.7467 -2.7467 -0.8039 -0.8039 -0.6500 -0.6500 -0.1165 -0.1165 0.5049 0.5049 0.5421 0.5421 0.6044 0.6044 0.6588 0.6588 0.7468 0.7468 0.9148 0.9148 0.9885 0.9885 1.0931 1.0931 1.1509 1.1509 1.2968 1.2968 1.3741 1.3741 1.5541 1.5541 1.6371 1.6371 1.6516 1.6516 1.7602 1.7602 1.8408 1.8408 2.1390 2.1390 2.3428 2.3428 2.3998 2.3998 2.4667 2.4667 2.5699 2.5699 3.0793 3.0793 3.0967 3.0967 3.2919 3.2919 3.6361 3.6361 3.8125 3.8125 3.9624 3.9624 4.0795 4.0795 4.1886 4.1886 4.2281 4.2281 4.2623 4.2623 5.2471 5.2471 5.6546 5.6546 9.8836 9.8836 10.1188 10.1188 10.7610 10.7610 11.2066 11.2066 11.7168 11.7168 11.9571 11.9571 12.2677 12.2677 12.4885 12.4885 12.8543 12.8543 13.0796 13.0796 13.2689 13.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9816 PWs) bands (ev): -27.9455 -27.9455 -27.9355 -27.9355 -17.9648 -17.9648 -17.9237 -17.9237 -17.8308 -17.8308 -17.7466 -17.7466 -16.9818 -16.9818 -16.9599 -16.9599 -16.9302 -16.9302 -16.9058 -16.9058 -16.2437 -16.2437 -16.2418 -16.2418 -14.7447 -14.7447 -14.7439 -14.7439 -12.7298 -12.7298 -12.5920 -12.5920 -12.5807 -12.5807 -12.5232 -12.5232 -10.6816 -10.6816 -10.6722 -10.6722 -10.2614 -10.2614 -10.1320 -10.1320 -10.0978 -10.0978 -10.0571 -10.0571 -10.0286 -10.0286 -9.8766 -9.8766 -9.6688 -9.6688 -9.5072 -9.5072 -9.3732 -9.3732 -9.2664 -9.2664 -3.3081 -3.3081 -1.7053 -1.7053 -1.0359 -1.0359 -0.3037 -0.3037 -0.0839 -0.0839 0.3159 0.3159 0.4329 0.4329 0.6702 0.6702 0.7521 0.7521 0.7600 0.7600 0.8055 0.8055 0.8412 0.8412 1.0836 1.0836 1.1071 1.1071 1.3316 1.3316 1.3444 1.3444 1.3652 1.3652 1.4762 1.4762 1.4940 1.4940 1.7719 1.7719 1.9896 1.9896 2.1486 2.1486 2.2432 2.2432 2.3747 2.3747 2.3997 2.3997 2.4204 2.4204 2.5619 2.5619 2.6240 2.6240 3.1767 3.1767 3.3754 3.3754 3.7483 3.7483 3.7983 3.7983 3.9812 3.9812 4.1702 4.1702 4.2379 4.2379 4.2594 4.2594 5.5491 5.5491 6.3683 6.3683 9.6849 9.6849 10.5318 10.5318 11.0090 11.0090 11.3654 11.3654 11.7766 11.7766 11.8002 11.8002 12.1048 12.1048 12.3565 12.3565 12.9049 12.9049 13.1119 13.1119 13.5158 13.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1938 ( 9805 PWs) bands (ev): -27.9430 -27.9430 -27.9380 -27.9380 -17.9132 -17.9132 -17.9010 -17.9010 -17.8539 -17.8539 -17.8037 -17.8037 -16.9764 -16.9764 -16.9654 -16.9654 -16.9241 -16.9241 -16.9119 -16.9119 -16.2432 -16.2432 -16.2422 -16.2422 -14.7445 -14.7445 -14.7440 -14.7440 -12.6723 -12.6723 -12.5893 -12.5893 -12.5837 -12.5837 -12.5692 -12.5692 -10.6781 -10.6781 -10.6723 -10.6723 -10.1703 -10.1703 -10.1232 -10.1232 -10.1057 -10.1057 -10.0529 -10.0529 -10.0379 -10.0379 -9.9774 -9.9774 -9.6249 -9.6249 -9.5431 -9.5431 -9.3506 -9.3506 -9.2969 -9.2969 -3.1117 -3.1117 -2.4977 -2.4977 -0.3548 -0.3548 -0.1761 -0.1761 0.1110 0.1110 0.3614 0.3614 0.3912 0.3912 0.6998 0.6998 0.7414 0.7414 0.7546 0.7546 0.8458 0.8458 0.9080 0.9080 1.0963 1.0963 1.1100 1.1100 1.2324 1.2324 1.2972 1.2972 1.3712 1.3712 1.5405 1.5405 1.5870 1.5870 1.6010 1.6010 1.8490 1.8490 1.8911 1.8911 2.2492 2.2492 2.3411 2.3411 2.4009 2.4009 2.4397 2.4397 2.5583 2.5583 2.5976 2.5976 3.2370 3.2370 3.3349 3.3349 3.7570 3.7570 3.7799 3.7799 4.0380 4.0380 4.1294 4.1294 4.2492 4.2492 4.2595 4.2595 5.6606 5.6606 6.0300 6.0300 10.1404 10.1404 10.5042 10.5042 11.0333 11.0333 11.3783 11.3783 11.6449 11.6449 11.9273 11.9273 12.1593 12.1593 12.3010 12.3010 12.8587 12.8587 13.0116 13.0116 13.5487 13.5487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.3579 ev ! total energy = -995.58766686 Ry Harris-Foulkes estimate = -995.58766686 Ry estimated scf accuracy < 7.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -428.45955865 Ry hartree contribution = 295.30898477 Ry xc contribution = -216.48066387 Ry ewald contribution = -645.95580858 Ry smearing contrib. (-TS) = -0.00062052 Ry convergence has been achieved in 13 iterations Writing output data file SrPbF6.save init_run : 2.80s CPU 4.38s WALL ( 1 calls) electrons : 110.73s CPU 111.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.40s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 95.56s CPU 96.48s WALL ( 13 calls) sum_band : 13.76s CPU 13.95s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 1.28s CPU 1.30s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 324 calls) cegterg : 93.99s CPU 94.86s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 156 calls) addusdens : 0.87s CPU 0.87s WALL ( 13 calls) Called by *egterg: h_psi : 54.74s CPU 55.47s WALL ( 706 calls) s_psi : 4.55s CPU 4.61s WALL ( 706 calls) g_psi : 0.06s CPU 0.06s WALL ( 538 calls) cdiaghg : 27.31s CPU 27.38s WALL ( 694 calls) cegterg:over : 3.69s CPU 3.76s WALL ( 538 calls) cegterg:upda : 2.22s CPU 2.24s WALL ( 538 calls) cegterg:last : 1.04s CPU 1.05s WALL ( 156 calls) cdiaghg:chol : 1.21s CPU 1.21s WALL ( 694 calls) cdiaghg:inve : 0.96s CPU 0.96s WALL ( 694 calls) cdiaghg:para : 1.92s CPU 2.02s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 46.85s CPU 47.60s WALL ( 706 calls) h_psi:vnl : 7.75s CPU 7.77s WALL ( 706 calls) add_vuspsi : 3.83s CPU 3.84s WALL ( 706 calls) General routines calbec : 5.50s CPU 5.53s WALL ( 862 calls) fft : 0.24s CPU 0.24s WALL ( 418 calls) ffts : 0.06s CPU 0.04s WALL ( 108 calls) fftw : 54.58s CPU 55.36s WALL ( 286692 calls) interpolate : 0.12s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 34.89s CPU 35.40s WALL ( 287218 calls) PWSCF : 2m 0.37s CPU 2m 4.54s WALL This run was terminated on: 17:17:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=