Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:25:34 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 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 27 11 3 4135 1077 163 Max 28 12 4 4170 1116 176 Sum 1993 823 241 298809 79013 12185 bravais-lattice index = 14 lattice parameter (alat) = 7.9746 a.u. unit-cell volume = 1813.0100 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 7.974644 celldm(2)= 1.000000 celldm(3)= 4.127962 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 4.127962 ) 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 0.242250 ) PseudoPot. # 1 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Pb 14.00 207.20000 Pb( 1.00) Bi 15.00 208.98040 Bi( 1.00) Se 6.00 78.96000 Se( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 0.0807501), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0807501), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0807501), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0807501), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0807501), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0807501), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0807501), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 298809 G-vectors FFT dimensions: ( 60, 60, 225) Smooth grid: 79013 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 282, 106) NL pseudopotentials 0.44 Mb ( 141, 206) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4141) G-vector shells 0.02 Mb ( 2010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 282, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.67 Mb ( 206, 2, 106) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 87.99585, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14.0 secs total energy = -683.44593523 Ry Harris-Foulkes estimate = -684.05688099 Ry estimated scf accuracy < 0.78618902 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 5.2 total cpu time spent up to now is 21.6 secs total energy = -680.94004202 Ry Harris-Foulkes estimate = -685.89441257 Ry estimated scf accuracy < 45.41875136 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 5.1 total cpu time spent up to now is 30.1 secs total energy = -682.72548182 Ry Harris-Foulkes estimate = -684.73684659 Ry estimated scf accuracy < 22.85799987 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 4.3 total cpu time spent up to now is 36.6 secs total energy = -683.80715717 Ry Harris-Foulkes estimate = -684.00703642 Ry estimated scf accuracy < 0.83027876 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 41.2 secs total energy = -683.89536432 Ry Harris-Foulkes estimate = -683.90035861 Ry estimated scf accuracy < 0.01876241 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 5.2 total cpu time spent up to now is 47.9 secs total energy = -683.89757127 Ry Harris-Foulkes estimate = -683.89799067 Ry estimated scf accuracy < 0.00236316 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.8 total cpu time spent up to now is 53.1 secs total energy = -683.89776141 Ry Harris-Foulkes estimate = -683.89784078 Ry estimated scf accuracy < 0.00052721 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-07, avg # of iterations = 2.2 total cpu time spent up to now is 57.8 secs total energy = -683.89779012 Ry Harris-Foulkes estimate = -683.89782500 Ry estimated scf accuracy < 0.00017370 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 62.4 secs total energy = -683.89780377 Ry Harris-Foulkes estimate = -683.89780724 Ry estimated scf accuracy < 0.00003359 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -683.89780460 Ry Harris-Foulkes estimate = -683.89780516 Ry estimated scf accuracy < 0.00000552 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 2.2 total cpu time spent up to now is 71.4 secs total energy = -683.89780488 Ry Harris-Foulkes estimate = -683.89780494 Ry estimated scf accuracy < 0.00000068 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-10, avg # of iterations = 2.4 total cpu time spent up to now is 76.4 secs total energy = -683.89780493 Ry Harris-Foulkes estimate = -683.89780493 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.5 total cpu time spent up to now is 83.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9845 PWs) bands (ev): -17.0507 -17.0507 -17.0507 -17.0507 -17.0362 -17.0362 -17.0362 -17.0362 -14.0697 -14.0697 -14.0697 -14.0697 -14.0498 -14.0498 -14.0497 -14.0497 -14.0469 -14.0469 -14.0468 -14.0468 -10.7994 -10.7994 -10.7982 -10.7982 -10.7774 -10.7774 -10.7733 -10.7733 -8.2564 -8.2564 -8.2493 -8.2493 -8.2197 -8.2197 -8.2183 -8.2183 -8.2142 -8.2142 -8.2121 -8.2121 -6.3637 -6.3637 -5.9709 -5.9709 -5.8712 -5.8712 -5.4056 -5.4056 -4.5178 -4.5178 -2.6140 -2.6140 -2.1826 -2.1826 -0.7245 -0.7245 0.4248 0.4248 4.6775 4.6775 4.7729 4.7729 5.4664 5.4664 5.6307 5.6307 5.6906 5.6906 5.6925 5.6925 5.7613 5.7613 6.0061 6.0061 6.1407 6.1407 6.1569 6.1569 6.2144 6.2144 6.2667 6.2667 6.7978 6.7978 7.1539 7.1539 7.1885 7.1885 7.4211 7.4211 8.2094 8.2094 8.5106 8.5106 9.1153 9.1153 9.6362 9.6362 9.6737 9.6737 10.0512 10.0513 10.1314 10.1314 10.3037 10.3037 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 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.0808 ( 9810 PWs) bands (ev): -17.0507 -17.0507 -17.0507 -17.0507 -17.0362 -17.0362 -17.0362 -17.0362 -14.0697 -14.0697 -14.0697 -14.0697 -14.0498 -14.0498 -14.0497 -14.0497 -14.0469 -14.0469 -14.0468 -14.0468 -10.7994 -10.7994 -10.7982 -10.7982 -10.7773 -10.7773 -10.7733 -10.7733 -8.2564 -8.2564 -8.2493 -8.2493 -8.2196 -8.2196 -8.2183 -8.2183 -8.2141 -8.2141 -8.2121 -8.2121 -6.3546 -6.3546 -6.0561 -6.0561 -5.7287 -5.7287 -5.4908 -5.4908 -4.4888 -4.4888 -2.6836 -2.6836 -2.1018 -2.1018 -0.7598 -0.7598 0.4409 0.4409 4.5409 4.5409 5.0013 5.0013 5.3736 5.3736 5.5123 5.5123 5.6905 5.6905 5.7909 5.7909 5.8551 5.8551 5.9675 5.9675 6.0102 6.0102 6.1267 6.1267 6.2250 6.2250 6.4071 6.4071 6.8202 6.8202 7.0611 7.0611 7.1523 7.1523 7.5836 7.5836 7.9969 7.9969 8.6884 8.6884 9.1791 9.1791 9.5037 9.5037 9.6942 9.6942 9.9049 9.9049 10.0160 10.0160 10.6105 10.6105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9887 PWs) bands (ev): -17.0491 -17.0491 -17.0491 -17.0491 -17.0361 -17.0361 -17.0361 -17.0361 -14.0664 -14.0664 -14.0664 -14.0664 -14.0491 -14.0491 -14.0490 -14.0490 -14.0477 -14.0477 -14.0477 -14.0477 -10.7980 -10.7980 -10.7958 -10.7958 -10.7781 -10.7781 -10.7757 -10.7757 -8.2638 -8.2638 -8.2487 -8.2487 -8.2287 -8.2287 -8.2252 -8.2252 -8.2147 -8.2147 -8.2072 -8.2072 -6.0858 -6.0858 -5.7240 -5.7240 -5.6136 -5.6136 -5.1991 -5.1991 -4.4254 -4.4254 -2.5740 -2.5740 -2.2976 -2.2976 -0.7009 -0.7009 0.0744 0.0744 3.9009 3.9009 4.2330 4.2330 4.4203 4.4203 4.6161 4.6161 4.8046 4.8046 5.0925 5.0925 5.3505 5.3505 5.4684 5.4684 5.6128 5.6128 5.7907 5.7907 6.0232 6.0232 6.1536 6.1536 6.8596 6.8596 6.9677 6.9677 7.2279 7.2279 7.6302 7.6302 8.5161 8.5161 8.8249 8.8249 9.2827 9.2827 9.4746 9.4746 9.9529 9.9529 10.1397 10.1397 10.5297 10.5297 10.8638 10.8638 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0808 ( 9887 PWs) bands (ev): -17.0491 -17.0491 -17.0491 -17.0491 -17.0361 -17.0361 -17.0361 -17.0361 -14.0664 -14.0664 -14.0664 -14.0664 -14.0491 -14.0491 -14.0490 -14.0490 -14.0477 -14.0477 -14.0477 -14.0477 -10.7980 -10.7980 -10.7958 -10.7958 -10.7781 -10.7781 -10.7758 -10.7758 -8.2638 -8.2638 -8.2487 -8.2487 -8.2287 -8.2287 -8.2252 -8.2252 -8.2147 -8.2147 -8.2072 -8.2072 -6.0776 -6.0776 -5.7951 -5.7951 -5.4964 -5.4964 -5.2675 -5.2675 -4.4064 -4.4064 -2.6108 -2.6108 -2.2617 -2.2617 -0.7076 -0.7076 0.0767 0.0767 3.8789 3.8789 4.3590 4.3590 4.4027 4.4027 4.5932 4.5932 4.7036 4.7036 5.0772 5.0772 5.2592 5.2592 5.4794 5.4794 5.6634 5.6634 5.9094 5.9094 6.0493 6.0493 6.3265 6.3265 6.6584 6.6584 6.8388 6.8388 7.1376 7.1376 7.8367 7.8367 8.4634 8.4634 8.9630 8.9630 9.2124 9.2124 9.5066 9.5066 9.8953 9.8953 10.1088 10.1088 10.5318 10.5318 10.8044 10.8044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9857 PWs) bands (ev): -17.0466 -17.0466 -17.0466 -17.0466 -17.0359 -17.0359 -17.0359 -17.0359 -14.0638 -14.0638 -14.0638 -14.0638 -14.0506 -14.0506 -14.0505 -14.0505 -14.0438 -14.0438 -14.0437 -14.0437 -10.7977 -10.7977 -10.7932 -10.7932 -10.7789 -10.7789 -10.7775 -10.7775 -8.2959 -8.2959 -8.2618 -8.2618 -8.2306 -8.2306 -8.2240 -8.2240 -8.2050 -8.2050 -8.1940 -8.1940 -5.4064 -5.4064 -5.1940 -5.1940 -5.0781 -5.0781 -4.8674 -4.8674 -4.4606 -4.4606 -2.7184 -2.7184 -2.5971 -2.5971 -0.7785 -0.7785 -0.2840 -0.2840 2.5892 2.5892 3.2091 3.2091 3.5519 3.5519 3.7934 3.7934 4.2158 4.2158 4.5195 4.5195 4.6631 4.6631 4.9106 4.9106 5.0102 5.0102 5.1970 5.1970 5.5472 5.5472 5.9290 5.9290 6.2042 6.2042 6.5341 6.5341 6.9402 6.9402 7.8228 7.8228 8.3673 8.3673 8.8989 8.8989 9.3053 9.3053 9.4610 9.4610 9.9423 9.9423 10.2184 10.2184 10.8326 10.8326 11.0059 11.0059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0808 ( 9876 PWs) bands (ev): -17.0466 -17.0466 -17.0466 -17.0466 -17.0359 -17.0359 -17.0359 -17.0359 -14.0638 -14.0638 -14.0638 -14.0638 -14.0506 -14.0506 -14.0505 -14.0505 -14.0438 -14.0438 -14.0437 -14.0437 -10.7977 -10.7977 -10.7932 -10.7932 -10.7789 -10.7789 -10.7775 -10.7775 -8.2959 -8.2959 -8.2618 -8.2618 -8.2306 -8.2306 -8.2240 -8.2240 -8.2050 -8.2050 -8.1940 -8.1940 -5.4025 -5.4025 -5.2175 -5.2175 -5.0420 -5.0420 -4.8862 -4.8862 -4.4583 -4.4583 -2.7192 -2.7192 -2.5961 -2.5961 -0.7801 -0.7801 -0.2823 -0.2823 2.6247 2.6247 3.0867 3.0867 3.6034 3.6034 3.8463 3.8463 4.2740 4.2740 4.5337 4.5337 4.6338 4.6338 4.8567 4.8567 4.9418 4.9418 5.2682 5.2682 5.5349 5.5349 5.9377 5.9377 6.0810 6.0810 6.6599 6.6599 6.9831 6.9831 7.7924 7.7924 8.4142 8.4142 8.7106 8.7106 9.2899 9.2899 9.6206 9.6206 9.9571 9.9571 10.2594 10.2595 10.7276 10.7276 11.0302 11.0302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9851 PWs) bands (ev): -17.0470 -17.0470 -17.0470 -17.0470 -17.0361 -17.0361 -17.0360 -17.0360 -14.0629 -14.0629 -14.0628 -14.0628 -14.0503 -14.0503 -14.0501 -14.0501 -14.0461 -14.0461 -14.0460 -14.0460 -10.7965 -10.7965 -10.7933 -10.7933 -10.7790 -10.7790 -10.7782 -10.7782 -8.2817 -8.2817 -8.2556 -8.2556 -8.2323 -8.2323 -8.2277 -8.2277 -8.2082 -8.2082 -8.2033 -8.2033 -5.5929 -5.5929 -5.3174 -5.3174 -5.2044 -5.2044 -4.9232 -4.9232 -4.3951 -4.3951 -2.6171 -2.6171 -2.5568 -2.5568 -0.5884 -0.5884 -0.4132 -0.4132 3.2999 3.2999 3.3723 3.3723 3.7048 3.7048 3.7192 3.7192 4.2163 4.2163 4.4279 4.4279 4.5065 4.5065 4.5611 4.5611 5.2427 5.2427 5.3890 5.3890 5.7319 5.7319 5.8538 5.8538 6.4613 6.4613 6.7692 6.7692 7.0352 7.0352 8.0892 8.0892 8.2674 8.2674 8.8689 8.8689 9.3040 9.3040 9.5602 9.5602 9.9944 9.9944 10.3769 10.3769 10.7006 10.7006 11.0468 11.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0808 ( 9865 PWs) bands (ev): -17.0470 -17.0470 -17.0470 -17.0470 -17.0361 -17.0361 -17.0360 -17.0360 -14.0629 -14.0629 -14.0628 -14.0628 -14.0503 -14.0503 -14.0501 -14.0501 -14.0461 -14.0461 -14.0460 -14.0460 -10.7965 -10.7965 -10.7933 -10.7933 -10.7790 -10.7790 -10.7782 -10.7782 -8.2817 -8.2817 -8.2556 -8.2556 -8.2323 -8.2323 -8.2277 -8.2277 -8.2082 -8.2082 -8.2033 -8.2033 -5.5868 -5.5868 -5.3600 -5.3600 -5.1382 -5.1382 -4.9578 -4.9578 -4.3899 -4.3899 -2.6203 -2.6203 -2.5539 -2.5539 -0.5886 -0.5886 -0.4131 -0.4131 3.2538 3.2538 3.3688 3.3688 3.7021 3.7021 3.9907 3.9907 4.0552 4.0552 4.2389 4.2389 4.4215 4.4215 4.9418 4.9418 5.0485 5.0485 5.2760 5.2760 5.7649 5.7649 6.1120 6.1120 6.3511 6.3511 6.7923 6.7923 6.9290 6.9290 8.0443 8.0443 8.4477 8.4477 8.8734 8.8734 9.2302 9.2302 9.5210 9.5210 9.9185 9.9185 10.3440 10.3440 10.7830 10.7830 11.1953 11.1953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9874 PWs) bands (ev): -17.0458 -17.0458 -17.0457 -17.0457 -17.0360 -17.0360 -17.0360 -17.0360 -14.0604 -14.0604 -14.0603 -14.0603 -14.0516 -14.0516 -14.0514 -14.0514 -14.0448 -14.0448 -14.0447 -14.0447 -10.7956 -10.7956 -10.7920 -10.7920 -10.7801 -10.7801 -10.7789 -10.7789 -8.2899 -8.2899 -8.2599 -8.2599 -8.2385 -8.2385 -8.2284 -8.2284 -8.2049 -8.2049 -8.1983 -8.1983 -5.0270 -5.0270 -4.9582 -4.9582 -4.8780 -4.8780 -4.8020 -4.8020 -4.6080 -4.6080 -2.7658 -2.7658 -2.7486 -2.7486 -0.7648 -0.7648 -0.4270 -0.4270 2.7789 2.7789 2.8939 2.8939 3.4324 3.4324 3.4736 3.4736 3.9723 3.9723 4.0432 4.0432 4.1508 4.1508 4.3459 4.3459 4.5633 4.5633 4.6640 4.6640 5.7445 5.7445 5.8336 5.8336 6.4209 6.4209 6.4919 6.4919 6.8569 6.8569 7.5605 7.5605 8.7130 8.7130 8.9178 8.9178 9.1848 9.1848 9.2953 9.2953 10.2101 10.2101 10.5660 10.5661 10.7477 10.7477 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0808 ( 9861 PWs) bands (ev): -17.0458 -17.0458 -17.0457 -17.0457 -17.0360 -17.0360 -17.0360 -17.0360 -14.0604 -14.0604 -14.0603 -14.0603 -14.0516 -14.0516 -14.0514 -14.0514 -14.0448 -14.0448 -14.0447 -14.0447 -10.7956 -10.7956 -10.7920 -10.7920 -10.7801 -10.7801 -10.7789 -10.7789 -8.2899 -8.2899 -8.2599 -8.2599 -8.2385 -8.2385 -8.2284 -8.2284 -8.2049 -8.2049 -8.1983 -8.1983 -5.0277 -5.0277 -4.9559 -4.9559 -4.8806 -4.8806 -4.8009 -4.8009 -4.6080 -4.6080 -2.7651 -2.7651 -2.7492 -2.7492 -0.7651 -0.7651 -0.4265 -0.4265 2.6470 2.6470 3.1759 3.1759 3.4794 3.4794 3.5137 3.5137 3.6981 3.6981 3.8458 3.8458 3.9224 3.9224 4.5651 4.5651 4.8694 4.8694 4.9996 4.9996 5.4610 5.4610 5.5730 5.5730 6.2276 6.2276 6.7668 6.7668 6.8935 6.8935 7.7908 7.7908 8.3623 8.3623 8.8045 8.8045 9.3337 9.3337 9.6403 9.6403 9.9177 9.9177 10.5524 10.5524 10.7920 10.7920 11.1072 11.1072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0808 ( 9887 PWs) bands (ev): -17.0491 -17.0491 -17.0491 -17.0491 -17.0361 -17.0361 -17.0361 -17.0361 -14.0664 -14.0664 -14.0664 -14.0664 -14.0491 -14.0491 -14.0490 -14.0490 -14.0477 -14.0477 -14.0477 -14.0477 -10.7980 -10.7980 -10.7958 -10.7958 -10.7781 -10.7781 -10.7757 -10.7757 -8.2638 -8.2638 -8.2487 -8.2487 -8.2287 -8.2287 -8.2252 -8.2252 -8.2147 -8.2147 -8.2072 -8.2072 -6.0771 -6.0771 -5.7966 -5.7966 -5.4954 -5.4954 -5.2669 -5.2669 -4.4076 -4.4076 -2.6020 -2.6020 -2.2721 -2.2721 -0.7025 -0.7025 0.0738 0.0738 3.9143 3.9143 4.2119 4.2119 4.3626 4.3626 4.7258 4.7258 4.8534 4.8534 5.0774 5.0774 5.1917 5.1917 5.4634 5.4634 5.6254 5.6254 5.8078 5.8078 5.9934 5.9934 6.4297 6.4297 6.6922 6.6922 6.9108 6.9108 7.1341 7.1341 7.7954 7.7954 8.5320 8.5320 8.7192 8.7192 9.3164 9.3164 9.5672 9.5672 9.8745 9.8745 10.2045 10.2045 10.3949 10.3949 10.9072 10.9072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0808 ( 9876 PWs) bands (ev): -17.0466 -17.0466 -17.0466 -17.0466 -17.0359 -17.0359 -17.0359 -17.0359 -14.0638 -14.0638 -14.0638 -14.0638 -14.0506 -14.0506 -14.0505 -14.0505 -14.0438 -14.0438 -14.0437 -14.0437 -10.7977 -10.7977 -10.7932 -10.7932 -10.7789 -10.7789 -10.7775 -10.7775 -8.2959 -8.2959 -8.2618 -8.2618 -8.2306 -8.2306 -8.2240 -8.2240 -8.2050 -8.2050 -8.1940 -8.1940 -5.4012 -5.4012 -5.2210 -5.2210 -5.0401 -5.0401 -4.8850 -4.8850 -4.4592 -4.4592 -2.7189 -2.7189 -2.5964 -2.5964 -0.7787 -0.7787 -0.2842 -0.2842 2.7269 2.7269 2.8658 2.8658 3.7800 3.7800 3.9883 3.9883 4.2269 4.2269 4.4012 4.4012 4.5706 4.5706 4.7817 4.7817 5.0977 5.0977 5.2041 5.2041 5.4671 5.4671 5.7333 5.7333 6.4591 6.4591 6.7768 6.7768 7.1392 7.1392 7.3616 7.3616 8.2150 8.2150 8.9528 8.9528 9.3755 9.3755 9.5017 9.5017 10.0474 10.0474 10.4797 10.4797 10.6824 10.6824 10.9050 10.9050 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 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 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 7.2948 ev ! total energy = -683.89780494 Ry Harris-Foulkes estimate = -683.89780494 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.00425089 Ry hartree contribution = 157.96839697 Ry xc contribution = -160.81487659 Ry ewald contribution = -457.04706040 Ry smearing contrib. (-TS) = -0.00001402 Ry convergence has been achieved in 13 iterations Writing output data file Bi2Pb2Se5.save init_run : 2.06s CPU 2.25s WALL ( 1 calls) electrons : 74.88s CPU 77.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.49s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 62.41s CPU 63.21s WALL ( 14 calls) sum_band : 10.40s CPU 11.53s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.20s CPU 0.19s WALL ( 14 calls) newd : 1.70s CPU 2.83s WALL ( 14 calls) mix_rho : 0.12s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 348 calls) cegterg : 61.14s CPU 61.89s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.92s WALL ( 168 calls) addusdens : 1.21s CPU 2.17s WALL ( 14 calls) Called by *egterg: h_psi : 36.17s CPU 36.74s WALL ( 683 calls) s_psi : 1.82s CPU 1.78s WALL ( 683 calls) g_psi : 0.04s CPU 0.04s WALL ( 503 calls) cdiaghg : 18.30s CPU 18.31s WALL ( 659 calls) cegterg:over : 2.45s CPU 2.52s WALL ( 503 calls) cegterg:upda : 1.46s CPU 1.49s WALL ( 503 calls) cegterg:last : 0.66s CPU 0.68s WALL ( 168 calls) cdiaghg:chol : 0.78s CPU 0.70s WALL ( 659 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 659 calls) cdiaghg:para : 1.12s CPU 1.25s WALL ( 1318 calls) Called by h_psi: h_psi:vloc : 31.99s CPU 32.56s WALL ( 683 calls) h_psi:vnl : 4.06s CPU 4.09s WALL ( 683 calls) add_vuspsi : 1.86s CPU 1.93s WALL ( 683 calls) General routines calbec : 3.04s CPU 3.04s WALL ( 851 calls) fft : 0.58s CPU 0.58s WALL ( 428 calls) ffts : 0.05s CPU 0.04s WALL ( 112 calls) fftw : 36.52s CPU 37.07s WALL ( 210616 calls) interpolate : 0.20s CPU 0.20s WALL ( 112 calls) Parallel routines fft_scatter : 27.96s CPU 28.34s WALL ( 211156 calls) PWSCF : 1m23.61s CPU 1m29.74s WALL This run was terminated on: 23:27: 4 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=