Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:40 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 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 89 51 14 2575 1117 172 Max 90 52 16 2580 1136 175 Sum 6457 3697 1069 185611 80997 12437 bravais-lattice index = 14 lattice parameter (alat) = 16.9403 a.u. unit-cell volume = 1858.6734 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 16.940348 celldm(2)= 1.000000 celldm(3)= 0.441474 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 0.441474 ) 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 2.265137 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) C 4.00 12.01070 C( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3775229), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7550458), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.1325687), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3775229), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7550458), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.1325687), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3775229), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7550458), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.1325687), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 185611 G-vectors FFT dimensions: ( 100, 100, 45) Smooth grid: 80997 G-vectors FFT dimensions: ( 75, 75, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 280, 122) NL pseudopotentials 0.83 Mb ( 140, 390) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 1299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 280, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.45 Mb ( 390, 2, 122) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 101.99647, renormalised to 102.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.5 secs total energy = -604.02406452 Ry Harris-Foulkes estimate = -605.76514296 Ry estimated scf accuracy < 2.26077386 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 5.2 total cpu time spent up to now is 26.3 secs total energy = -602.19019359 Ry Harris-Foulkes estimate = -607.30687445 Ry estimated scf accuracy < 16.60639641 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 4.7 total cpu time spent up to now is 37.0 secs total energy = -605.14396061 Ry Harris-Foulkes estimate = -605.26599481 Ry estimated scf accuracy < 0.43985609 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -605.17991158 Ry Harris-Foulkes estimate = -605.19244176 Ry estimated scf accuracy < 0.04330533 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 4.7 total cpu time spent up to now is 52.6 secs total energy = -605.18158583 Ry Harris-Foulkes estimate = -605.18443161 Ry estimated scf accuracy < 0.00837242 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 4.8 total cpu time spent up to now is 62.0 secs total energy = -605.18307163 Ry Harris-Foulkes estimate = -605.18320942 Ry estimated scf accuracy < 0.00029729 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.1 total cpu time spent up to now is 70.6 secs total energy = -605.18315688 Ry Harris-Foulkes estimate = -605.18316790 Ry estimated scf accuracy < 0.00004079 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 77.6 secs total energy = -605.18316050 Ry Harris-Foulkes estimate = -605.18316170 Ry estimated scf accuracy < 0.00000387 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -605.18316118 Ry Harris-Foulkes estimate = -605.18316120 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 4.0 total cpu time spent up to now is 96.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10127 PWs) bands (ev): -10.9493 -10.9493 -10.7219 -10.7219 -10.7195 -10.7195 -10.7080 -10.7080 -10.6890 -10.6890 -10.6881 -10.6881 -10.6853 -10.6853 -8.7900 -8.7900 -8.7875 -8.7875 -8.2059 -8.2059 -8.1951 -8.1951 -8.1662 -8.1662 -8.1578 -8.1578 -8.1500 -8.1500 -8.1385 -8.1385 -8.1202 -8.1202 -8.1143 -8.1143 -8.1141 -8.1141 -6.6808 -6.6808 -6.6597 -6.6597 -6.6090 -6.6090 -5.8798 -5.8798 -4.3481 -4.3481 -4.3337 -4.3337 -2.2066 -2.2066 -2.2027 -2.2027 -1.4604 -1.4604 -0.9955 -0.9955 -0.8430 -0.8430 -0.8389 -0.8389 0.8704 0.8704 1.4809 1.4809 2.1064 2.1064 2.1305 2.1305 2.1541 2.1541 3.5742 3.5742 3.5788 3.5788 3.8363 3.8363 3.8382 3.8382 4.0258 4.0258 4.5104 4.5104 4.8562 4.8562 5.1911 5.1911 5.1997 5.1997 5.2457 5.2457 5.6833 5.6833 6.3741 6.3741 6.3768 6.3768 7.1699 7.1699 7.1723 7.1723 7.2724 7.2724 8.3185 8.3185 8.6011 8.6011 8.9466 8.9466 9.4150 9.4150 10.3218 10.3218 10.4423 10.4423 10.8473 10.8473 11.0625 11.0625 11.2125 11.2125 11.4349 11.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3775 ( 10108 PWs) bands (ev): -10.9275 -10.9275 -10.7214 -10.7214 -10.7196 -10.7196 -10.7094 -10.7094 -10.6922 -10.6922 -10.6872 -10.6872 -10.6858 -10.6858 -8.7879 -8.7879 -8.7776 -8.7776 -8.1911 -8.1911 -8.1878 -8.1878 -8.1666 -8.1666 -8.1620 -8.1620 -8.1422 -8.1422 -8.1332 -8.1332 -8.1174 -8.1174 -8.1035 -8.1035 -8.1013 -8.1013 -6.6510 -6.6510 -6.6347 -6.6347 -6.5271 -6.5271 -5.8000 -5.8000 -4.2863 -4.2863 -4.2707 -4.2707 -2.1484 -2.1484 -2.1459 -2.1459 -1.4178 -1.4178 -0.9696 -0.9696 -0.7384 -0.7384 -0.7349 -0.7349 0.9593 0.9593 0.9700 0.9700 1.9015 1.9015 2.1498 2.1498 2.2000 2.2000 3.1715 3.1715 3.1875 3.1875 3.6679 3.6679 3.6753 3.6753 4.2057 4.2057 4.6578 4.6578 4.6648 4.6648 4.7713 4.7713 4.9035 4.9035 5.0616 5.0616 5.6365 5.6365 6.0787 6.0787 6.0788 6.0788 6.4163 6.4163 6.5802 6.5802 7.2625 7.2625 9.0268 9.0268 9.0667 9.0667 9.4248 9.4248 10.0417 10.0417 10.4019 10.4019 10.5177 10.5177 10.7115 10.7115 10.7533 10.7533 11.1723 11.1723 11.4998 11.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7550 ( 10126 PWs) bands (ev): -10.8827 -10.8827 -10.7204 -10.7204 -10.7199 -10.7199 -10.7143 -10.7143 -10.6991 -10.6991 -10.6858 -10.6858 -10.6856 -10.6856 -8.7897 -8.7897 -8.7520 -8.7520 -8.1974 -8.1974 -8.1705 -8.1705 -8.1644 -8.1644 -8.1552 -8.1552 -8.1458 -8.1458 -8.1237 -8.1237 -8.1096 -8.1096 -8.0600 -8.0600 -8.0584 -8.0584 -6.5883 -6.5883 -6.5822 -6.5822 -6.3462 -6.3462 -5.6385 -5.6385 -4.1552 -4.1552 -4.1379 -4.1379 -2.0299 -2.0299 -2.0293 -2.0293 -1.3190 -1.3190 -0.9188 -0.9188 -0.4448 -0.4448 -0.4433 -0.4433 0.1420 0.1420 1.1895 1.1895 1.4397 1.4397 2.1942 2.1942 2.2699 2.2699 2.5235 2.5235 2.5520 2.5520 2.8583 2.8583 2.8609 2.8609 3.7235 3.7235 4.3300 4.3300 4.3570 4.3570 4.7464 4.7464 5.3540 5.3540 5.3910 5.3910 5.3928 5.3928 5.5238 5.5238 5.6877 5.6877 5.8702 5.8702 6.4405 6.4405 7.2677 7.2677 8.8561 8.8561 8.9398 8.9398 9.2447 9.2447 9.9256 9.9256 10.1999 10.1999 10.2429 10.2429 10.2725 10.2725 10.3222 10.3222 10.8609 10.8609 11.2266 11.2266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1326 ( 10204 PWs) bands (ev): -10.8594 -10.8594 -10.7202 -10.7202 -10.7200 -10.7200 -10.7180 -10.7180 -10.7027 -10.7027 -10.6853 -10.6853 -10.6852 -10.6852 -8.7911 -8.7911 -8.7389 -8.7389 -8.2127 -8.2127 -8.1633 -8.1633 -8.1540 -8.1540 -8.1522 -8.1522 -8.1473 -8.1473 -8.1185 -8.1185 -8.1031 -8.1031 -8.0362 -8.0362 -8.0355 -8.0355 -6.5556 -6.5556 -6.5546 -6.5546 -6.2454 -6.2454 -5.5563 -5.5563 -4.0853 -4.0853 -4.0675 -4.0675 -1.9712 -1.9712 -1.9689 -1.9689 -1.2594 -1.2594 -0.8938 -0.8938 -0.2266 -0.2266 -0.2173 -0.2173 -0.2165 -0.2165 1.2120 1.2120 1.3597 1.3597 2.0359 2.0359 2.1560 2.1560 2.3082 2.3082 2.3283 2.3283 2.4054 2.4054 2.4210 2.4210 3.2022 3.2022 4.3530 4.3530 4.3848 4.3848 5.0245 5.0245 5.0324 5.0324 5.0902 5.0902 5.4005 5.4005 5.5847 5.5847 5.7789 5.7789 5.8176 5.8176 7.0885 7.0885 7.2707 7.2707 7.9810 7.9810 8.3493 8.3493 9.3500 9.3500 9.5694 9.5694 9.8181 9.8181 9.8548 9.8548 10.0666 10.0666 10.0845 10.0845 10.9589 10.9589 11.2739 11.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10110 PWs) bands (ev): -10.9379 -10.9379 -10.7208 -10.7208 -10.7188 -10.7188 -10.7127 -10.7127 -10.6886 -10.6886 -10.6879 -10.6879 -10.6863 -10.6863 -8.8551 -8.8551 -8.8080 -8.8080 -8.1887 -8.1887 -8.1864 -8.1864 -8.1562 -8.1562 -8.1540 -8.1540 -8.1501 -8.1501 -8.1368 -8.1368 -8.1186 -8.1186 -8.1162 -8.1162 -8.1138 -8.1138 -6.8159 -6.8159 -6.6273 -6.6273 -6.3621 -6.3621 -5.6491 -5.6491 -4.7758 -4.7758 -4.4403 -4.4403 -2.4298 -2.4298 -2.1117 -2.1117 -1.4427 -1.4427 -1.1311 -1.1311 -0.5909 -0.5909 -0.3641 -0.3641 1.3667 1.3667 1.4667 1.4667 1.5153 1.5153 2.2355 2.2355 2.3923 2.3923 3.1771 3.1771 3.3326 3.3326 3.3906 3.3906 3.5292 3.5292 4.1191 4.1191 4.8560 4.8560 5.1055 5.1055 5.1312 5.1312 5.3907 5.3907 5.6929 5.6929 5.8409 5.8409 6.1006 6.1006 6.2609 6.2609 6.6631 6.6631 6.7482 6.7482 6.9576 6.9576 8.6316 8.6316 9.1399 9.1399 9.6139 9.6139 9.8201 9.8201 10.4461 10.4461 10.5494 10.5494 10.5584 10.5584 10.8240 10.8240 11.2398 11.2398 11.3256 11.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3775 ( 10100 PWs) bands (ev): -10.9232 -10.9232 -10.7209 -10.7209 -10.7186 -10.7186 -10.7141 -10.7141 -10.6895 -10.6895 -10.6873 -10.6873 -10.6811 -10.6811 -8.8290 -8.8290 -8.7911 -8.7911 -8.1857 -8.1857 -8.1822 -8.1822 -8.1645 -8.1645 -8.1561 -8.1561 -8.1442 -8.1442 -8.1354 -8.1354 -8.1246 -8.1246 -8.1210 -8.1210 -8.1031 -8.1031 -6.7532 -6.7532 -6.5890 -6.5890 -6.2832 -6.2832 -5.6069 -5.6069 -4.6905 -4.6905 -4.3719 -4.3719 -2.3708 -2.3708 -2.0713 -2.0713 -1.3398 -1.3398 -1.0672 -1.0672 -0.5865 -0.5865 -0.3427 -0.3427 1.0706 1.0706 1.4275 1.4275 1.4948 1.4948 2.1342 2.1342 2.4136 2.4136 3.0157 3.0157 3.0899 3.0899 3.4005 3.4005 3.4178 3.4178 4.0775 4.0775 4.2822 4.2822 4.6338 4.6338 4.7981 4.7981 5.1955 5.1955 5.3453 5.3453 5.5630 5.5630 5.7535 5.7535 6.2294 6.2294 6.6137 6.6137 6.9171 6.9171 6.9744 6.9744 8.9544 8.9544 9.1612 9.1612 9.6247 9.6247 9.7699 9.7699 10.1714 10.1714 10.4540 10.4540 10.6314 10.6314 11.0183 11.0183 11.2503 11.2503 11.3974 11.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7550 ( 10111 PWs) bands (ev): -10.8954 -10.8954 -10.7207 -10.7207 -10.7186 -10.7186 -10.7163 -10.7163 -10.6916 -10.6916 -10.6868 -10.6868 -10.6692 -10.6692 -8.7816 -8.7816 -8.7546 -8.7546 -8.2048 -8.2048 -8.1727 -8.1727 -8.1674 -8.1674 -8.1558 -8.1558 -8.1541 -8.1541 -8.1326 -8.1326 -8.1220 -8.1220 -8.1128 -8.1128 -8.0744 -8.0744 -6.6281 -6.6281 -6.5117 -6.5117 -6.1164 -6.1164 -5.5201 -5.5201 -4.4937 -4.4937 -4.2242 -4.2242 -2.2331 -2.2331 -1.9922 -1.9922 -1.0958 -1.0958 -1.0063 -1.0063 -0.5797 -0.5797 -0.2932 -0.2932 0.4979 0.4979 1.1258 1.1258 1.6153 1.6153 1.9836 1.9836 2.3121 2.3121 2.5626 2.5626 2.7382 2.7382 3.2239 3.2239 3.3789 3.3789 3.5766 3.5766 3.8602 3.8602 4.2012 4.2012 4.5232 4.5232 4.6058 4.6058 4.8124 4.8124 4.9755 4.9755 5.7578 5.7578 5.9036 5.9036 6.2748 6.2748 6.8096 6.8096 7.0637 7.0637 8.5035 8.5035 9.0294 9.0294 9.4284 9.4284 9.8755 9.8755 9.9274 9.9274 10.2556 10.2556 10.7249 10.7249 10.9067 10.9067 11.3116 11.3116 11.4713 11.4713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-1.1326 ( 10124 PWs) bands (ev): -10.8826 -10.8826 -10.7201 -10.7201 -10.7193 -10.7193 -10.7171 -10.7171 -10.6929 -10.6929 -10.6868 -10.6868 -10.6625 -10.6625 -8.7627 -8.7627 -8.7329 -8.7329 -8.2222 -8.2222 -8.1695 -8.1695 -8.1609 -8.1609 -8.1560 -8.1560 -8.1502 -8.1502 -8.1392 -8.1392 -8.1196 -8.1196 -8.1044 -8.1044 -8.0582 -8.0582 -6.5654 -6.5654 -6.4725 -6.4725 -6.0273 -6.0273 -5.4754 -5.4754 -4.3773 -4.3773 -4.1439 -4.1439 -2.1502 -2.1502 -1.9531 -1.9531 -1.0729 -1.0729 -0.9491 -0.9491 -0.5326 -0.5326 -0.2652 -0.2652 0.2611 0.2611 0.9298 0.9298 1.5982 1.5982 1.9942 1.9942 2.1118 2.1118 2.5030 2.5030 2.7055 2.7055 2.8956 2.8956 3.0759 3.0759 3.5580 3.5580 3.9183 3.9183 3.9338 3.9338 4.0572 4.0572 4.3072 4.3072 5.0481 5.0481 5.0880 5.0880 5.4138 5.4138 5.9170 5.9170 6.0101 6.0101 6.8395 6.8395 6.8945 6.8945 8.2682 8.2682 8.7629 8.7629 9.2175 9.2175 9.6876 9.6876 10.0459 10.0459 10.2646 10.2646 10.7005 10.7005 10.8998 10.8998 11.2302 11.2302 11.5129 11.5129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10074 PWs) bands (ev): -10.9321 -10.9321 -10.7185 -10.7185 -10.7178 -10.7178 -10.7178 -10.7178 -10.6885 -10.6885 -10.6875 -10.6875 -10.6871 -10.6871 -8.8617 -8.8617 -8.8427 -8.8427 -8.1891 -8.1891 -8.1773 -8.1773 -8.1525 -8.1525 -8.1505 -8.1505 -8.1440 -8.1440 -8.1400 -8.1400 -8.1189 -8.1189 -8.1168 -8.1168 -8.1144 -8.1144 -6.7410 -6.7410 -6.7315 -6.7315 -6.2384 -6.2384 -5.5350 -5.5350 -4.7519 -4.7519 -4.7498 -4.7498 -2.2864 -2.2864 -2.2785 -2.2785 -1.7413 -1.7413 -0.4953 -0.4953 -0.4942 -0.4942 -0.4700 -0.4700 1.1026 1.1026 1.5319 1.5319 2.0012 2.0012 2.2008 2.2008 2.2339 2.2339 2.9733 2.9733 3.0193 3.0193 3.3982 3.3982 3.4006 3.4006 4.4000 4.4000 4.5294 4.5294 5.2696 5.2696 5.2930 5.2930 5.6614 5.6614 5.8875 5.8875 5.8983 5.8983 5.9508 5.9508 6.2817 6.2817 6.3390 6.3390 6.5929 6.5929 6.6030 6.6030 9.0296 9.0296 9.2174 9.2174 9.7677 9.7677 10.3017 10.3017 10.6142 10.6142 10.6294 10.6294 10.6543 10.6543 10.9793 10.9793 11.0138 11.0139 11.0367 11.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3775 ( 10101 PWs) bands (ev): -10.9210 -10.9210 -10.7200 -10.7200 -10.7178 -10.7178 -10.7169 -10.7169 -10.6894 -10.6894 -10.6866 -10.6866 -10.6785 -10.6785 -8.8327 -8.8327 -8.8147 -8.8147 -8.1824 -8.1824 -8.1788 -8.1788 -8.1620 -8.1620 -8.1496 -8.1496 -8.1475 -8.1475 -8.1358 -8.1358 -8.1333 -8.1333 -8.1215 -8.1215 -8.1132 -8.1132 -6.6837 -6.6837 -6.6675 -6.6675 -6.1621 -6.1621 -5.5101 -5.5101 -4.6688 -4.6688 -4.6656 -4.6656 -2.2428 -2.2428 -2.2349 -2.2349 -1.5911 -1.5911 -0.5182 -0.5182 -0.5179 -0.5179 -0.4545 -0.4545 1.0942 1.0942 1.3010 1.3010 2.0546 2.0546 2.1258 2.1258 2.1391 2.1391 3.0056 3.0056 3.0414 3.0414 3.1105 3.1105 3.1497 3.1497 4.3934 4.3934 4.4774 4.4774 4.5237 4.5237 4.7115 4.7115 4.7797 4.7797 5.3862 5.3862 5.8994 5.8994 5.9439 5.9439 6.0305 6.0305 6.3559 6.3559 7.0914 7.0914 7.1014 7.1014 8.8352 8.8352 9.1064 9.1064 9.2585 9.2585 10.1922 10.1922 10.4971 10.4971 10.5560 10.5560 10.7718 10.7718 10.8576 10.8576 11.1260 11.1260 11.2808 11.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7550 ( 10113 PWs) bands (ev): -10.9010 -10.9010 -10.7206 -10.7206 -10.7181 -10.7181 -10.7169 -10.7169 -10.6910 -10.6910 -10.6861 -10.6861 -10.6603 -10.6603 -8.7747 -8.7747 -8.7582 -8.7582 -8.2111 -8.2111 -8.1795 -8.1795 -8.1659 -8.1659 -8.1617 -8.1617 -8.1563 -8.1563 -8.1409 -8.1409 -8.1253 -8.1253 -8.1116 -8.1116 -8.0998 -8.0998 -6.5682 -6.5682 -6.5421 -6.5421 -6.0044 -6.0044 -5.4592 -5.4592 -4.4767 -4.4767 -4.4718 -4.4718 -2.1453 -2.1453 -2.1377 -2.1377 -1.2242 -1.2242 -0.6579 -0.6579 -0.6570 -0.6570 -0.4193 -0.4193 0.7752 0.7752 1.1179 1.1179 1.7868 1.7868 1.7888 1.7888 2.1756 2.1756 3.0029 3.0029 3.0273 3.0273 3.1967 3.1967 3.2035 3.2035 3.5513 3.5513 3.7614 3.7614 3.8047 3.8047 4.4140 4.4140 4.4337 4.4337 4.7407 4.7407 5.2613 5.2613 5.7432 5.7432 5.7492 5.7492 6.3546 6.3546 6.7195 6.7195 6.8878 6.8878 8.6431 8.6431 8.7702 8.7702 9.5106 9.5106 10.0236 10.0236 10.3153 10.3153 10.6309 10.6309 11.0233 11.0234 11.0240 11.0240 11.0856 11.0856 11.2931 11.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-1.1326 ( 10098 PWs) bands (ev): -10.8921 -10.8921 -10.7203 -10.7203 -10.7184 -10.7184 -10.7172 -10.7172 -10.6921 -10.6921 -10.6861 -10.6861 -10.6503 -10.6503 -8.7458 -8.7458 -8.7298 -8.7298 -8.2323 -8.2323 -8.1922 -8.1922 -8.1619 -8.1619 -8.1552 -8.1552 -8.1538 -8.1538 -8.1486 -8.1486 -8.1194 -8.1194 -8.1098 -8.1098 -8.0870 -8.0870 -6.5099 -6.5099 -6.4802 -6.4802 -5.9222 -5.9222 -5.4332 -5.4332 -4.3633 -4.3633 -4.3577 -4.3577 -2.0880 -2.0880 -2.0808 -2.0808 -0.9853 -0.9853 -0.7948 -0.7948 -0.7910 -0.7910 -0.4054 -0.4054 0.6449 0.6449 0.9298 0.9298 1.6386 1.6386 1.6391 1.6391 2.2435 2.2435 2.9116 2.9116 3.0097 3.0097 3.2913 3.2913 3.2970 3.2970 3.3144 3.3144 3.7133 3.7133 3.7861 3.7861 4.0634 4.0634 4.0846 4.0846 4.4396 4.4396 4.6622 4.6622 5.7845 5.7845 5.8011 5.8011 6.2098 6.2098 6.4837 6.4837 6.5726 6.5726 8.6052 8.6052 8.6545 8.6545 9.5759 9.5759 10.0434 10.0434 10.1304 10.1304 10.9935 10.9935 11.0700 11.0700 11.1429 11.1429 11.2052 11.2052 11.2082 11.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6701 ev ! total energy = -605.18316121 Ry Harris-Foulkes estimate = -605.18316121 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.26760652 Ry hartree contribution = 133.69317255 Ry xc contribution = -155.25112616 Ry ewald contribution = -429.35760107 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbxCSx2.save init_run : 3.28s CPU 3.43s WALL ( 1 calls) electrons : 88.22s CPU 89.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.70s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 74.71s CPU 75.43s WALL ( 10 calls) sum_band : 11.83s CPU 11.98s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.56s CPU 1.61s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 252 calls) cegterg : 72.96s CPU 73.63s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.41s WALL ( 120 calls) addusdens : 0.79s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 49.57s CPU 50.15s WALL ( 570 calls) s_psi : 3.42s CPU 3.40s WALL ( 570 calls) g_psi : 0.03s CPU 0.04s WALL ( 438 calls) cdiaghg : 16.44s CPU 16.55s WALL ( 558 calls) cegterg:over : 2.48s CPU 2.46s WALL ( 438 calls) cegterg:upda : 1.53s CPU 1.48s WALL ( 438 calls) cegterg:last : 0.58s CPU 0.57s WALL ( 120 calls) cdiaghg:chol : 0.72s CPU 0.73s WALL ( 558 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 558 calls) cdiaghg:para : 1.01s CPU 1.17s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 42.37s CPU 42.96s WALL ( 570 calls) h_psi:vnl : 7.08s CPU 7.10s WALL ( 570 calls) add_vuspsi : 3.65s CPU 3.68s WALL ( 570 calls) General routines calbec : 4.61s CPU 4.61s WALL ( 690 calls) fft : 0.23s CPU 0.24s WALL ( 325 calls) ffts : 0.04s CPU 0.05s WALL ( 84 calls) fftw : 48.31s CPU 49.11s WALL ( 192764 calls) interpolate : 0.11s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 28.86s CPU 29.53s WALL ( 193173 calls) PWSCF : 1m37.06s CPU 1m41.14s WALL This run was terminated on: 4:26:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=