Program PWSCF v.5.1.1 starts on 31Jul2015 at 9:57:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 1538 793 124 Max 35 22 7 1542 820 129 Sum 1615 1039 301 73899 38797 6029 bravais-lattice index = 14 lattice parameter (alat) = 8.6958 a.u. unit-cell volume = 813.0369 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.695763 celldm(2)= 1.000000 celldm(3)= 1.427764 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 1.427764 ) 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 0.700396 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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 1141 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 Mo 14.00 95.94000 Mo( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no 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 ) ( 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4759214 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4759214 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4759214 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4759214 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4759214 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4759214 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4759214 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4759214 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1750989), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3501979), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1750989), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3501979), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1750989), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3501979), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1750989), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3501979), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1750989), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3501979), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1750989), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3501979), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1750989), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3501979), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1750989), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3501979), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 73899 G-vectors FFT dimensions: ( 50, 50, 72) Smooth grid: 38797 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 202, 80) NL pseudopotentials 0.29 Mb ( 101, 186) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1541) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 202, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.45 Mb ( 186, 2, 80) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 65.99400, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 41.7 secs per-process dynamical memory: 40.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 4.3 total cpu time spent up to now is 69.9 secs total energy = -480.31336888 Ry Harris-Foulkes estimate = -480.37651704 Ry estimated scf accuracy < 0.19939589 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.6 total cpu time spent up to now is 83.8 secs total energy = -480.32356045 Ry Harris-Foulkes estimate = -480.33903176 Ry estimated scf accuracy < 0.06113837 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 94.6 secs total energy = -480.31849132 Ry Harris-Foulkes estimate = -480.32666290 Ry estimated scf accuracy < 0.02202014 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 3.6 total cpu time spent up to now is 108.9 secs total energy = -480.31880175 Ry Harris-Foulkes estimate = -480.32220634 Ry estimated scf accuracy < 0.00451431 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-06, avg # of iterations = 5.3 total cpu time spent up to now is 132.5 secs total energy = -480.32025134 Ry Harris-Foulkes estimate = -480.32359299 Ry estimated scf accuracy < 0.01206117 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-06, avg # of iterations = 2.3 total cpu time spent up to now is 143.9 secs total energy = -480.32093981 Ry Harris-Foulkes estimate = -480.32126272 Ry estimated scf accuracy < 0.00086813 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.0 total cpu time spent up to now is 157.8 secs total energy = -480.32110796 Ry Harris-Foulkes estimate = -480.32110448 Ry estimated scf accuracy < 0.00000203 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 4.5 total cpu time spent up to now is 178.9 secs total energy = -480.32110190 Ry Harris-Foulkes estimate = -480.32111466 Ry estimated scf accuracy < 0.00003906 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 3.3 total cpu time spent up to now is 195.3 secs total energy = -480.32110618 Ry Harris-Foulkes estimate = -480.32110644 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 205.7 secs total energy = -480.32110625 Ry Harris-Foulkes estimate = -480.32110627 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 3.8 total cpu time spent up to now is 220.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4791 PWs) bands (ev): -44.4949 -44.4949 -44.4647 -44.4647 -44.4647 -44.4647 -20.4051 -20.4051 -20.4049 -20.4049 -20.3162 -20.3162 -17.9868 -17.9868 -17.9737 -17.9737 -17.9351 -17.9351 -17.9030 -17.9030 -17.8394 -17.8394 -17.8081 -17.8081 2.6204 2.6204 5.6969 5.6969 5.6970 5.6970 9.3897 9.3897 10.0520 10.0520 10.0623 10.0623 10.5165 10.5165 10.5232 10.5232 11.3717 11.3717 11.7055 11.7055 11.7272 11.7272 12.0097 12.0097 12.9946 12.9946 12.9971 12.9971 13.3317 13.3317 13.3379 13.3379 13.6370 13.6370 13.6448 13.6448 13.8923 13.8923 14.4352 14.4352 15.7970 15.7970 18.6066 18.6066 18.9028 18.9028 18.9109 18.9109 19.0826 19.0826 19.1245 19.1245 19.4595 19.4595 19.4804 19.4804 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 0.0000 0.0000 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 0.1751 ( 4870 PWs) bands (ev): -44.4925 -44.4925 -44.4753 -44.4753 -44.4580 -44.4580 -20.4257 -20.4255 -20.3770 -20.3761 -20.3251 -20.3240 -18.0065 -17.9985 -17.9644 -17.9463 -17.9457 -17.9253 -17.8981 -17.8916 -17.8558 -17.8307 -17.8266 -17.8052 2.8506 2.8506 4.5131 4.5131 6.8633 6.8633 9.5707 9.5730 9.9333 9.9459 10.0999 10.1008 10.1449 10.1531 10.9833 10.9848 11.0016 11.0182 11.3261 11.3443 11.3832 11.3979 11.5226 11.5229 13.1146 13.1197 13.1301 13.1355 13.3724 13.3857 13.4865 13.5639 13.7215 13.7880 14.2494 14.2556 14.2598 14.2700 14.4291 14.5632 16.1788 16.2058 18.6326 18.7246 18.7291 18.7386 18.8823 18.8966 18.9873 18.9875 19.0857 19.1053 19.1460 19.1663 19.1951 19.2160 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 0.0000 0.0000 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 0.0000-0.3502 ( 4864 PWs) bands (ev): -44.4852 -44.4852 -44.4852 -44.4852 -44.4553 -44.4553 -20.4329 -20.4329 -20.3476 -20.3476 -20.3461 -20.3461 -18.0107 -18.0107 -17.9539 -17.9539 -17.9267 -17.9267 -17.8742 -17.8742 -17.8671 -17.8671 -17.8148 -17.8148 3.5117 3.5117 3.5118 3.5118 7.5775 7.5775 9.3022 9.3022 9.9741 9.9741 9.9837 9.9837 10.0166 10.0166 10.8807 10.8807 10.8922 10.8922 11.3309 11.3309 11.3507 11.3507 11.5880 11.5880 13.0610 13.0610 13.0668 13.0668 13.0921 13.0921 13.1798 13.1798 14.1769 14.1769 14.2881 14.2881 14.5856 14.5856 15.9075 15.9075 15.9299 15.9299 18.4545 18.4545 18.8424 18.8424 18.9246 18.9246 18.9282 18.9282 19.1360 19.1360 19.1684 19.1684 19.2006 19.2007 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 0.0000 0.0000 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 0.1650-0.0000 ( 4825 PWs) bands (ev): -44.4938 -44.4938 -44.4662 -44.4662 -44.4648 -44.4648 -20.4058 -20.4052 -20.4022 -20.4019 -20.3213 -20.3208 -18.0038 -17.9797 -17.9793 -17.9687 -17.9372 -17.9205 -17.9174 -17.8872 -17.8412 -17.8411 -17.8224 -17.8025 2.8247 2.8247 5.8212 5.8251 5.8541 5.8593 8.4718 8.4759 9.2593 9.2773 9.8290 9.8467 10.4540 10.4626 11.0402 11.0407 11.6275 11.6330 11.7746 11.7850 12.4441 12.4642 12.5473 12.5857 12.7159 12.7169 13.1184 13.1239 13.2248 13.2327 13.5005 13.5142 13.5333 13.5428 13.5782 13.5881 13.9344 13.9625 14.2150 14.2555 15.7127 15.7271 17.8729 17.8970 18.2254 18.2548 18.4683 18.4789 18.5587 18.5604 18.8485 18.8540 18.8853 18.9355 19.3743 19.4329 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 0.0000 0.0000 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 0.1650 0.1751 ( 4842 PWs) bands (ev): -44.4913 -44.4913 -44.4750 -44.4750 -44.4589 -44.4589 -20.4228 -20.4227 -20.3776 -20.3767 -20.3293 -20.3283 -18.0079 -17.9969 -17.9673 -17.9548 -17.9446 -17.9174 -17.9075 -17.8753 -17.8617 -17.8400 -17.8279 -17.8004 3.0513 3.0514 4.6860 4.6863 6.9657 6.9681 8.5024 8.5083 9.3147 9.3311 9.7276 9.7388 10.4134 10.4142 10.7779 10.7901 11.0803 11.1000 11.8138 11.8158 12.2220 12.2400 12.4518 12.4583 12.8820 12.8932 13.0786 13.0915 13.3889 13.4289 13.5205 13.5308 13.6777 13.7233 14.0111 14.0148 14.1096 14.2036 14.5582 14.5636 16.0302 16.0555 17.7307 17.7954 18.2088 18.2560 18.3546 18.3650 18.5624 18.6033 18.6665 18.7169 18.8646 18.8778 19.1446 19.1698 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 0.0000 0.0000 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 0.1650-0.3502 ( 4878 PWs) bands (ev): -44.4852 -44.4852 -44.4838 -44.4838 -44.4568 -44.4568 -20.4297 -20.4297 -20.3519 -20.3510 -20.3481 -20.3477 -18.0106 -18.0039 -17.9634 -17.9572 -17.9383 -17.9013 -17.8971 -17.8904 -17.8515 -17.8513 -17.8400 -17.7980 3.7005 3.7024 3.7025 3.7039 7.7112 7.7121 8.5512 8.5611 8.7983 8.8010 9.9831 9.9972 10.0893 10.0967 10.5390 10.5483 11.4086 11.4274 11.6664 11.6697 11.9642 11.9651 12.4281 12.4357 13.0192 13.0300 13.1292 13.1305 13.1685 13.1726 13.2547 13.2584 13.9696 13.9849 14.0933 14.1068 14.2740 14.2756 15.8288 15.8451 15.9720 15.9816 17.9253 17.9332 17.9873 18.0335 18.0495 18.0702 18.5412 18.5859 18.6604 18.6862 18.8794 18.9474 19.3031 19.3486 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 0.0000 0.0000 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 0.3299-0.0000 ( 4863 PWs) bands (ev): -44.4903 -44.4903 -44.4699 -44.4699 -44.4651 -44.4651 -20.4070 -20.4062 -20.3936 -20.3934 -20.3341 -20.3333 -18.0125 -17.9895 -17.9866 -17.9701 -17.9296 -17.9201 -17.8965 -17.8806 -17.8496 -17.8451 -17.8332 -17.8063 3.4122 3.4122 6.0448 6.0484 6.2850 6.2958 7.2593 7.2682 8.4350 8.4569 9.4185 9.4542 10.1975 10.2023 11.3365 11.3389 11.7839 11.7870 11.8157 11.8225 12.0267 12.0406 12.1638 12.1654 12.9893 13.0309 13.3757 13.4012 13.7152 13.7323 13.7533 13.7760 13.8735 13.8921 14.0976 14.0976 14.3725 14.3937 14.5077 14.5111 15.2716 15.3121 17.4084 17.4313 17.6003 17.6016 17.6951 17.7191 17.9707 17.9887 18.0852 18.0891 18.9341 18.9498 19.2921 19.3664 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 0.0000 0.0000 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 0.3299 0.1751 ( 4859 PWs) bands (ev): -44.4884 -44.4884 -44.4750 -44.4750 -44.4619 -44.4619 -20.4158 -20.4153 -20.3792 -20.3785 -20.3397 -20.3393 -18.0099 -17.9936 -17.9784 -17.9588 -17.9451 -17.9264 -17.8916 -17.8745 -17.8598 -17.8552 -17.8277 -17.7987 3.6280 3.6285 5.1662 5.1672 6.8866 6.8937 7.4517 7.4564 8.4930 8.5145 9.1424 9.1509 10.4436 10.4564 10.8672 10.8796 11.1109 11.1265 12.0991 12.1113 12.5034 12.5207 12.7065 12.7142 12.8980 12.9263 13.4136 13.4298 13.5062 13.5288 13.6683 13.6959 13.7949 13.8293 14.0539 14.0620 14.1752 14.1968 15.1303 15.1550 15.5947 15.6409 17.0834 17.1208 17.4916 17.5010 17.8032 17.8207 18.0106 18.0285 18.2034 18.2442 18.6387 18.6460 19.4148 19.4243 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 0.0000 0.0000 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 0.3299-0.3502 ( 4858 PWs) bands (ev): -44.4850 -44.4850 -44.4801 -44.4801 -44.4601 -44.4601 -20.4203 -20.4203 -20.3636 -20.3626 -20.3510 -20.3501 -18.0028 -17.9949 -17.9795 -17.9626 -17.9339 -17.9220 -17.9083 -17.8844 -17.8638 -17.8431 -17.8313 -17.7931 4.2406 4.2439 4.2502 4.2538 7.2582 7.2679 7.6874 7.6901 8.0404 8.0427 9.4570 9.4647 10.1577 10.1823 10.6204 10.6522 11.1951 11.2173 11.9593 11.9675 12.8508 12.8600 13.0086 13.0094 13.1723 13.1895 13.2687 13.2889 13.4462 13.4529 13.5122 13.5419 13.7209 13.7624 13.8914 13.8982 14.0356 14.0557 15.6017 15.6109 16.0631 16.0655 17.1983 17.2006 17.4165 17.4444 17.5264 17.5542 17.9675 18.0145 18.4796 18.5232 18.8169 18.8594 19.1586 19.2359 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 0.0000 0.0000 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 0.4949-0.0000 ( 4865 PWs) bands (ev): -44.4859 -44.4859 -44.4742 -44.4742 -44.4651 -44.4651 -20.4076 -20.4072 -20.3825 -20.3825 -20.3482 -20.3477 -18.0105 -18.0005 -17.9882 -17.9828 -17.9187 -17.9116 -17.8869 -17.8826 -17.8563 -17.8507 -17.8287 -17.8168 4.2864 4.2866 5.4824 5.4830 6.8012 6.8121 6.9833 6.9928 7.8860 7.9026 8.9114 8.9289 10.3180 10.3197 10.8214 10.8256 11.5106 11.5116 11.6807 11.6821 12.0217 12.0314 12.2194 12.2323 12.8691 12.8981 13.3360 13.3495 13.4456 13.4663 13.6241 13.6265 14.2514 14.2569 14.5260 14.5365 15.0674 15.0699 15.4584 15.4597 15.7168 15.7185 16.7959 16.8045 17.4166 17.4228 17.5706 17.5908 17.8370 17.8411 18.2157 18.2241 18.8936 18.9240 19.5404 19.5537 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 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 k = 0.0000 0.4949 0.1751 ( 4863 PWs) bands (ev): -44.4854 -44.4854 -44.4750 -44.4750 -44.4647 -44.4647 -20.4084 -20.4074 -20.3801 -20.3798 -20.3506 -20.3497 -18.0105 -17.9882 -17.9838 -17.9734 -17.9386 -17.9216 -17.9069 -17.8736 -17.8547 -17.8494 -17.8318 -17.8014 4.4804 4.4824 5.5598 5.5603 6.1330 6.1426 6.9452 6.9477 8.3662 8.3745 8.6987 8.7134 10.5604 10.5767 10.9499 10.9665 11.1022 11.1093 11.4888 11.4991 12.4208 12.4421 12.6565 12.6734 12.8590 12.8723 13.2882 13.2994 13.3423 13.3552 13.6291 13.6365 14.1689 14.2156 14.3810 14.4228 14.7711 14.7944 15.3725 15.3960 16.0967 16.1012 17.0010 17.0067 17.3702 17.3912 17.6849 17.7030 17.8079 17.8469 18.5977 18.6400 18.7018 18.7159 19.0464 19.0607 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 0.0000 0.0000 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 0.4949-0.3502 ( 4848 PWs) bands (ev): -44.4847 -44.4847 -44.4758 -44.4758 -44.4643 -44.4643 -20.4085 -20.4083 -20.3773 -20.3767 -20.3528 -20.3524 -17.9938 -17.9920 -17.9829 -17.9707 -17.9318 -17.9242 -17.9220 -17.9040 -17.8540 -17.8447 -17.8137 -17.7995 4.9745 4.9776 5.0891 5.0952 6.1204 6.1290 6.6325 6.6359 8.1915 8.1931 9.2993 9.3040 10.3262 10.3366 10.7725 10.7918 11.0804 11.0950 11.7806 11.7872 12.5202 12.5205 12.7955 12.8023 13.1981 13.2103 13.3710 13.3910 13.4810 13.4849 13.6487 13.6534 13.8010 13.8037 13.8730 13.8757 14.6887 14.7196 15.3468 15.3848 16.5248 16.5314 17.1322 17.1340 17.6300 17.6441 17.6847 17.7033 17.9465 17.9475 18.4742 18.5040 18.6969 18.7491 19.0396 19.0426 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 0.9999 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 4836 PWs) bands (ev): -44.4913 -44.4913 -44.4686 -44.4686 -44.4649 -44.4649 -20.4067 -20.4057 -20.3964 -20.3960 -20.3302 -20.3295 -18.0117 -17.9867 -17.9843 -17.9675 -17.9321 -17.9219 -17.9031 -17.8800 -17.8471 -17.8440 -17.8313 -17.8045 3.2207 3.2207 6.0257 6.0347 6.1290 6.1435 7.6224 7.6380 8.4773 8.4782 9.7321 9.7547 10.2069 10.2130 11.0440 11.0482 11.5390 11.5523 11.7089 11.7218 12.6870 12.6983 12.9219 12.9405 12.9510 12.9759 13.0988 13.1362 13.3109 13.3156 13.5308 13.5551 13.8257 13.8664 14.0328 14.0546 14.1708 14.2048 14.2504 14.2687 15.4254 15.4498 17.3305 17.3665 17.8875 17.8891 17.9782 17.9797 18.0889 18.0938 18.3662 18.3670 18.9049 18.9747 18.9852 18.9952 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 0.0000 0.0000 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 = 0.1429 0.2474 0.1751 ( 4851 PWs) bands (ev): -44.4893 -44.4893 -44.4749 -44.4749 -44.4609 -44.4609 -20.4179 -20.4175 -20.3787 -20.3780 -20.3366 -20.3361 -18.0098 -17.9951 -17.9736 -17.9593 -17.9424 -17.9278 -17.8925 -17.8727 -17.8624 -17.8538 -17.8263 -17.7989 3.4402 3.4405 5.0138 5.0146 7.0457 7.0565 7.6410 7.6529 8.7049 8.7154 9.2068 9.2147 10.3192 10.3235 10.7046 10.7145 11.3566 11.3634 12.2148 12.2230 12.6028 12.6133 12.6838 12.7020 12.9415 12.9761 13.2853 13.2929 13.4664 13.4714 13.6166 13.6599 13.7576 13.7641 13.9529 13.9645 13.9834 14.0351 14.9729 14.9922 15.7244 15.7613 17.1638 17.2200 17.7463 17.7788 17.8134 17.8459 18.1530 18.1901 18.3725 18.4041 18.7093 18.7181 19.3078 19.3687 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 0.0000 0.0000 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 = 0.1429 0.2474-0.3502 ( 4852 PWs) bands (ev): -44.4849 -44.4849 -44.4813 -44.4813 -44.4590 -44.4590 -20.4232 -20.4232 -20.3600 -20.3587 -20.3504 -20.3494 -18.0052 -17.9986 -17.9739 -17.9605 -17.9376 -17.9160 -17.9030 -17.8856 -17.8613 -17.8406 -17.8392 -17.7933 4.0662 4.0695 4.0711 4.0742 7.6226 7.6355 7.8992 7.9009 8.1660 8.1715 9.1550 9.1631 10.3444 10.3514 10.5704 10.5787 11.3326 11.3449 12.0985 12.1002 12.6669 12.6809 12.9099 12.9114 13.0889 13.1254 13.1605 13.1642 13.3616 13.3657 13.4329 13.4546 13.8262 13.8534 13.9294 13.9561 14.0632 14.0868 15.6234 15.6237 16.0914 16.1066 17.3379 17.3625 17.4358 17.4420 17.7089 17.7398 18.1367 18.1901 18.5662 18.5763 18.7366 18.7413 19.0258 19.0765 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 4856 PWs) bands (ev): -44.4870 -44.4870 -44.4729 -44.4729 -44.4652 -44.4652 -20.4076 -20.4067 -20.3859 -20.3855 -20.3443 -20.3437 -18.0146 -17.9950 -17.9888 -17.9772 -17.9240 -17.9102 -17.8950 -17.8784 -17.8557 -17.8463 -17.8326 -17.8130 3.9573 3.9575 5.9883 5.9918 6.4209 6.4316 7.1010 7.1223 7.9721 7.9827 9.1496 9.1734 10.0274 10.0345 10.8184 10.8259 11.0628 11.0713 11.3948 11.4056 12.7320 12.7479 12.8763 12.8995 13.0626 13.1108 13.2709 13.2826 13.6146 13.6381 13.6783 13.6866 13.8482 13.8679 14.4417 14.4567 14.9480 14.9601 15.2352 15.2481 15.3897 15.4123 17.1239 17.1436 17.4882 17.4967 17.5572 17.5836 17.8093 17.8385 18.2637 18.3019 18.6362 18.6568 19.2305 19.2490 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 0.0000 0.0000 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 = 0.1429 0.4124 0.1751 ( 4854 PWs) bands (ev): -44.4860 -44.4860 -44.4749 -44.4749 -44.4640 -44.4640 -20.4104 -20.4094 -20.3799 -20.3792 -20.3478 -20.3472 -18.0124 -17.9919 -17.9767 -17.9699 -17.9422 -17.9257 -17.8951 -17.8770 -17.8613 -17.8492 -17.8270 -17.8020 4.1613 4.1626 5.5577 5.5588 6.4431 6.4546 7.1060 7.1145 8.3784 8.3885 8.6965 8.7009 10.0567 10.0664 10.5367 10.5433 11.5837 11.5845 12.0045 12.0123 12.2422 12.2492 12.7420 12.7616 13.1840 13.2015 13.4286 13.4488 13.5084 13.5361 13.5848 13.5959 13.9864 14.0172 14.1554 14.1893 14.7761 14.8112 15.4128 15.4467 15.7774 15.7915 17.0828 17.1101 17.3947 17.4241 17.5917 17.6032 17.9876 18.0293 18.2977 18.3346 18.6151 18.6343 19.3332 19.3472 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 0.0000 0.0000 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 = 0.1429 0.4124-0.3502 ( 4844 PWs) bands (ev): -44.4847 -44.4847 -44.4770 -44.4770 -44.4631 -44.4631 -20.4121 -20.4119 -20.3732 -20.3719 -20.3529 -20.3520 -18.0018 -17.9931 -17.9754 -17.9659 -17.9382 -17.9254 -17.9168 -17.8959 -17.8608 -17.8364 -17.8239 -17.7964 4.7233 4.7280 4.7585 4.7649 6.6314 6.6432 7.1980 7.2032 7.9284 7.9332 8.8829 8.8895 10.2405 10.2499 10.6431 10.6580 11.2534 11.2723 12.2998 12.3054 12.7320 12.7580 12.8230 12.8366 12.9560 12.9659 13.0799 13.1028 13.4094 13.4783 13.6905 13.6959 13.8738 13.8979 14.1707 14.1790 14.6797 14.7147 15.4931 15.5361 16.2623 16.2698 17.1461 17.1530 17.2938 17.3198 17.7241 17.7694 18.0149 18.0477 18.1981 18.2051 18.9999 19.0434 19.1023 19.1314 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 4840 PWs) bands (ev): -44.4837 -44.4837 -44.4758 -44.4758 -44.4651 -44.4651 -20.4077 -20.4072 -20.3777 -20.3770 -20.3540 -20.3538 -18.0119 -18.0024 -17.9899 -17.9817 -17.9152 -17.9075 -17.8932 -17.8854 -17.8544 -17.8448 -17.8276 -17.8234 4.7219 4.7235 5.2516 5.2561 6.5230 6.5313 7.3824 7.3941 7.8037 7.8109 8.9241 8.9290 9.6412 9.6465 10.6027 10.6091 10.8655 10.8715 11.4976 11.5033 12.7867 12.7990 12.9199 12.9331 13.0045 13.0092 13.2904 13.2934 13.5564 13.5579 13.6543 13.6659 14.2227 14.2248 14.2689 14.2701 15.2173 15.2479 15.6239 15.6589 15.8588 15.8618 17.0112 17.0320 17.2760 17.3054 17.6318 17.6589 17.9214 17.9414 18.3393 18.3599 18.9965 19.0450 19.1454 19.1618 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 0.0000 0.0000 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 = 0.1429 0.5774 0.1751 ( 4858 PWs) bands (ev): -44.4843 -44.4843 -44.4749 -44.4749 -44.4657 -44.4657 -20.4062 -20.4049 -20.3801 -20.3792 -20.3545 -20.3531 -18.0136 -17.9886 -17.9803 -17.9748 -17.9376 -17.9259 -17.9043 -17.8760 -17.8621 -17.8384 -17.8309 -17.8052 4.8932 4.8989 5.4230 5.4291 6.2279 6.2514 6.7559 6.7738 8.1260 8.1344 8.7941 8.8055 9.9333 9.9415 10.2878 10.2939 11.6101 11.6115 11.9076 11.9159 12.2105 12.2157 12.7915 12.8051 13.1988 13.2088 13.3385 13.3480 13.4512 13.4650 13.5806 13.5943 13.9353 13.9427 14.5036 14.5176 15.0175 15.0552 15.4888 15.5292 16.1076 16.1123 17.0689 17.0993 17.3269 17.3525 17.9703 17.9986 18.0565 18.0936 18.3866 18.4163 18.8961 18.9130 19.1127 19.1327 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 0.0000 0.0000 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 = 0.1429 0.5774-0.3502 ( 4858 PWs) bands (ev): -44.4847 -44.4847 -44.4740 -44.4740 -44.4662 -44.4662 -20.4035 -20.4029 -20.3829 -20.3817 -20.3539 -20.3533 -18.0049 -17.9785 -17.9782 -17.9752 -17.9345 -17.9275 -17.9178 -17.9134 -17.8555 -17.8362 -17.8089 -17.8070 5.2624 5.2652 5.6328 5.6411 5.6836 5.6903 6.5225 6.5277 7.8471 7.8543 8.8889 8.8904 10.3493 10.3532 10.8349 10.8361 10.8713 10.8728 12.4359 12.4381 12.6101 12.6193 12.7984 12.8099 12.8441 12.8445 13.1266 13.1412 13.2609 13.2757 13.4874 13.5084 14.0435 14.0478 14.7011 14.7305 14.8251 14.8270 15.2935 15.3211 16.4212 16.4235 17.1542 17.1626 17.6826 17.7188 17.8128 17.8681 18.2942 18.3412 18.4214 18.4477 18.8657 18.8838 19.0740 19.0747 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 4856 PWs) bands (ev): -44.4826 -44.4826 -44.4769 -44.4769 -44.4653 -44.4653 -20.4078 -20.4073 -20.3743 -20.3739 -20.3577 -20.3577 -18.0137 -18.0051 -17.9878 -17.9799 -17.9141 -17.9008 -17.9001 -17.8921 -17.8450 -17.8429 -17.8332 -17.8251 4.7306 4.7316 5.7421 5.7578 5.9619 5.9753 7.6301 7.6440 7.8475 7.8587 9.0854 9.0969 9.2889 9.2929 10.1642 10.1664 10.2643 10.2685 11.7710 11.7739 13.0754 13.1008 13.1547 13.1594 13.3901 13.4180 13.5910 13.5972 13.6822 13.7052 13.7873 13.7976 13.8207 13.8512 14.1059 14.1229 15.4235 15.4394 15.6264 15.6405 15.7239 15.7305 17.2962 17.3138 17.4242 17.4405 17.6757 17.6834 17.8293 17.8299 18.5221 18.5469 18.6678 18.6878 18.7994 18.8051 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 0.0000 0.0000 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 = 0.2857 0.4949 0.1751 ( 4856 PWs) bands (ev): -44.4839 -44.4839 -44.4749 -44.4749 -44.4660 -44.4660 -20.4052 -20.4039 -20.3796 -20.3787 -20.3566 -20.3549 -18.0161 -17.9893 -17.9824 -17.9658 -17.9420 -17.9298 -17.8959 -17.8799 -17.8678 -17.8352 -17.8243 -17.8108 4.9083 4.9131 5.7946 5.8165 6.0064 6.0502 6.8047 6.8243 8.0192 8.0236 8.6957 8.7016 9.5596 9.5670 10.1698 10.1703 11.1884 11.1917 12.2015 12.2081 12.6202 12.6323 12.9602 12.9865 13.1026 13.1128 13.4106 13.4468 13.4518 13.4619 13.7395 13.7557 14.1736 14.1884 14.3512 14.3563 15.2784 15.3243 15.5234 15.5686 15.8878 15.8961 17.1764 17.2097 17.3289 17.3480 18.0193 18.0451 18.2084 18.2179 18.3962 18.4138 18.6840 18.7139 18.8721 18.9180 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 0.0000 0.0000 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 = 0.2857 0.4949-0.3502 ( 4868 PWs) bands (ev): -44.4847 -44.4847 -44.4729 -44.4729 -44.4675 -44.4675 -20.4007 -20.4000 -20.3857 -20.3843 -20.3546 -20.3541 -18.0099 -17.9814 -17.9734 -17.9673 -17.9404 -17.9275 -17.9210 -17.9117 -17.8578 -17.8225 -17.8201 -17.8063 5.3579 5.3672 5.4452 5.4626 6.0494 6.0630 6.9171 6.9208 7.2364 7.2461 8.4321 8.4325 10.4194 10.4243 10.6795 10.6807 11.1494 11.1580 11.9312 11.9336 12.7509 12.7631 12.7872 12.8074 13.1577 13.1594 13.1880 13.2124 13.3376 13.3915 13.4854 13.5185 14.4116 14.4153 14.8030 14.8151 15.0060 15.0294 15.3396 15.3722 16.1351 16.1437 17.1900 17.1957 17.6510 17.6533 17.8469 17.8563 18.3317 18.3557 18.4675 18.4727 18.5911 18.6264 18.7773 18.8100 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 0.0000 0.0000 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 16.6640 ev ! total energy = -480.32110627 Ry Harris-Foulkes estimate = -480.32110627 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.42451717 Ry hartree contribution = 90.15764470 Ry xc contribution = -89.17295462 Ry ewald contribution = -376.88127910 Ry smearing contrib. (-TS) = -0.00000006 Ry convergence has been achieved in 11 iterations Writing output data file Si2Mo.save init_run : 10.02s CPU 20.94s WALL ( 1 calls) electrons : 176.10s CPU 178.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 5.36s WALL ( 1 calls) potinit : 0.41s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 156.26s CPU 157.19s WALL ( 12 calls) sum_band : 16.48s CPU 16.88s WALL ( 12 calls) v_of_rho : 0.34s CPU 1.00s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.31s CPU 0.62s WALL ( 12 calls) newd : 2.87s CPU 3.11s WALL ( 12 calls) mix_rho : 0.43s CPU 1.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.24s WALL ( 600 calls) cegterg : 152.53s CPU 153.26s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.97s WALL ( 288 calls) addusdens : 0.90s CPU 0.90s WALL ( 12 calls) Called by *egterg: h_psi : 68.60s CPU 69.79s WALL ( 1307 calls) s_psi : 7.97s CPU 8.01s WALL ( 1307 calls) g_psi : 0.13s CPU 0.12s WALL ( 995 calls) cdiaghg : 53.32s CPU 53.11s WALL ( 1259 calls) cegterg:over : 11.69s CPU 11.45s WALL ( 995 calls) cegterg:upda : 2.50s CPU 2.77s WALL ( 995 calls) cegterg:last : 1.21s CPU 1.29s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 51.86s CPU 52.57s WALL ( 1307 calls) h_psi:vnl : 16.65s CPU 17.05s WALL ( 1307 calls) add_vuspsi : 5.98s CPU 6.34s WALL ( 1307 calls) General routines calbec : 14.19s CPU 14.13s WALL ( 1595 calls) fft : 0.65s CPU 2.13s WALL ( 366 calls) ffts : 0.09s CPU 0.16s WALL ( 96 calls) fftw : 57.90s CPU 58.60s WALL ( 302080 calls) interpolate : 0.15s CPU 0.23s WALL ( 96 calls) Parallel routines fft_scatter : 36.08s CPU 36.26s WALL ( 302542 calls) PWSCF : 3m15.39s CPU 3m53.47s WALL This run was terminated on: 10: 1:11 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=