Program PWSCF v.5.1.1 starts on 27Aug2015 at 14:51:37 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 21 16 5 460 303 50 Max 22 17 6 465 317 53 Sum 1039 805 241 22219 14841 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7635 a.u. unit-cell volume = 330.8757 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.763543 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Sn 14.00 118.71000 Sn( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 22219 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14841 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 465) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99835, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.1 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.9 total cpu time spent up to now is 46.5 secs total energy = -173.10060072 Ry Harris-Foulkes estimate = -173.11445567 Ry estimated scf accuracy < 0.06009224 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -173.09874418 Ry Harris-Foulkes estimate = -173.10307625 Ry estimated scf accuracy < 0.01866312 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.1 total cpu time spent up to now is 51.4 secs total energy = -173.10011342 Ry Harris-Foulkes estimate = -173.10039039 Ry estimated scf accuracy < 0.00221748 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.2 total cpu time spent up to now is 53.9 secs total energy = -173.10026642 Ry Harris-Foulkes estimate = -173.10026340 Ry estimated scf accuracy < 0.00008322 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 2.5 total cpu time spent up to now is 56.5 secs total energy = -173.10027661 Ry Harris-Foulkes estimate = -173.10028140 Ry estimated scf accuracy < 0.00001208 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs total energy = -173.10027931 Ry Harris-Foulkes estimate = -173.10027849 Ry estimated scf accuracy < 0.00000147 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -173.10027938 Ry Harris-Foulkes estimate = -173.10027947 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 63.2 secs total energy = -173.10027940 Ry Harris-Foulkes estimate = -173.10027940 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -13.4707 -13.4707 -13.4707 -13.4707 -12.4726 -12.4726 -12.4272 -12.4272 -12.4272 -12.4272 -3.2938 -3.2938 8.3847 8.3847 8.7189 8.7189 8.7189 8.7189 10.0784 10.0784 10.6823 10.6823 11.0048 11.0048 11.0048 11.0048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1874 PWs) bands (ev): -13.4709 -13.4691 -13.4686 -13.4686 -12.4701 -12.4701 -12.4285 -12.4285 -12.4249 -12.4228 -3.0468 -3.0468 6.4386 6.4386 8.0948 8.0948 8.3088 8.3154 10.2116 10.2116 11.3141 11.3141 11.5289 11.5370 12.4183 12.4183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1871 PWs) bands (ev): -13.4695 -13.4674 -13.4640 -13.4640 -12.4645 -12.4645 -12.4313 -12.4313 -12.4176 -12.4150 -2.3345 -2.3345 3.8661 3.8661 7.5021 7.5021 7.7268 7.7335 9.7365 9.7365 11.8696 11.8696 12.0353 12.0468 14.6195 14.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1868 PWs) bands (ev): -13.4677 -13.4668 -13.4604 -13.4604 -12.4602 -12.4602 -12.4335 -12.4335 -12.4108 -12.4096 -1.3761 -1.3761 1.9240 1.9240 7.1648 7.1648 7.3967 7.3994 9.4553 9.4553 11.8587 11.8587 11.9764 11.9797 15.0679 15.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1874 PWs) bands (ev): -13.4709 -13.4691 -13.4686 -13.4686 -12.4701 -12.4701 -12.4285 -12.4285 -12.4249 -12.4228 -3.0468 -3.0468 6.4386 6.4386 8.0948 8.0948 8.3088 8.3154 10.2116 10.2116 11.3141 11.3141 11.5289 11.5370 12.4183 12.4183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1872 PWs) bands (ev): -13.4704 -13.4704 -13.4673 -13.4673 -12.4695 -12.4695 -12.4266 -12.4266 -12.4248 -12.4248 -2.9632 -2.9632 6.6156 6.6156 7.4728 7.4728 7.6688 7.6688 10.1972 10.1972 11.6555 11.6555 12.2151 12.2151 12.4101 12.4101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1873 PWs) bands (ev): -13.4704 -13.4678 -13.4640 -13.4631 -12.4674 -12.4635 -12.4287 -12.4277 -12.4197 -12.4181 -2.3995 -2.3980 4.5501 4.6062 6.7503 6.9367 7.0217 7.0573 10.3662 10.4309 11.6138 11.6877 12.9526 12.9649 13.1309 13.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1860 PWs) bands (ev): -13.4691 -13.4663 -13.4614 -13.4580 -12.4649 -12.4565 -12.4311 -12.4298 -12.4129 -12.4122 -1.4666 -1.4605 2.4805 2.5068 6.1105 6.2490 6.7621 6.7831 10.3617 10.4001 11.9157 11.9178 12.9645 12.9655 13.8991 13.9898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1855 PWs) bands (ev): -13.4673 -13.4669 -13.4614 -13.4559 -12.4640 -12.4536 -12.4327 -12.4304 -12.4110 -12.4105 -0.9622 -0.9511 1.6803 1.6962 5.7275 5.8419 6.9435 6.9579 10.3720 10.3983 11.9610 11.9641 12.5942 12.5952 15.5701 15.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1862 PWs) bands (ev): -13.4687 -13.4666 -13.4639 -13.4587 -12.4656 -12.4575 -12.4322 -12.4293 -12.4149 -12.4136 -1.8068 -1.8018 3.1181 3.1607 5.7596 5.8886 7.4763 7.4919 10.6287 10.6529 12.1707 12.1859 12.3164 12.3175 14.2615 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1875 PWs) bands (ev): -13.4704 -13.4679 -13.4667 -13.4645 -12.4685 -12.4649 -12.4301 -12.4282 -12.4212 -12.4192 -2.6420 -2.6407 5.1313 5.2362 6.4580 6.6501 8.1209 8.1403 10.8464 10.8716 11.5437 11.5952 11.8642 11.9523 13.2597 13.3322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1871 PWs) bands (ev): -13.4695 -13.4674 -13.4640 -13.4640 -12.4645 -12.4645 -12.4313 -12.4313 -12.4176 -12.4150 -2.3345 -2.3345 3.8661 3.8661 7.5021 7.5021 7.7268 7.7335 9.7365 9.7365 11.8696 11.8696 12.0353 12.0468 14.6195 14.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1873 PWs) bands (ev): -13.4704 -13.4678 -13.4640 -13.4631 -12.4674 -12.4635 -12.4287 -12.4277 -12.4197 -12.4181 -2.3995 -2.3980 4.5501 4.6062 6.7503 6.9367 7.0217 7.0573 10.3662 10.4309 11.6138 11.6877 12.9526 12.9649 13.1309 13.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1856 PWs) bands (ev): -13.4693 -13.4693 -13.4603 -13.4603 -12.4647 -12.4647 -12.4239 -12.4239 -12.4185 -12.4185 -1.9843 -1.9843 4.0958 4.0958 6.2427 6.2427 6.4410 6.4410 9.3536 9.3536 10.9418 10.9418 14.4777 14.4777 14.7003 14.7003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1852 PWs) bands (ev): -13.4702 -13.4664 -13.4582 -13.4562 -12.4663 -12.4576 -12.4245 -12.4237 -12.4152 -12.4129 -1.1459 -1.1392 2.6248 2.6701 5.3191 5.4724 6.0614 6.0812 9.6632 9.6808 11.0170 11.0772 14.5222 14.5861 14.9936 15.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1852 PWs) bands (ev): -13.4694 -13.4655 -13.4586 -13.4531 -12.4665 -12.4509 -12.4257 -12.4251 -12.4145 -12.4114 -0.3139 -0.2925 1.5292 1.5686 4.4330 4.5878 6.2193 6.2314 9.8904 9.9006 13.0044 13.0476 14.2369 14.3390 14.4947 14.5128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1860 PWs) bands (ev): -13.4676 -13.4669 -13.4613 -13.4538 -12.4659 -12.4504 -12.4306 -12.4261 -12.4137 -12.4131 -0.9101 -0.8947 2.2288 2.2929 4.3687 4.5346 6.7762 6.7885 10.3759 10.3946 13.5410 13.5559 13.6952 13.7272 14.2783 14.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1862 PWs) bands (ev): -13.4687 -13.4666 -13.4639 -13.4587 -12.4656 -12.4575 -12.4322 -12.4293 -12.4149 -12.4136 -1.8068 -1.8018 3.1181 3.1607 5.7596 5.8886 7.4763 7.4919 10.6287 10.6529 12.1707 12.1859 12.3164 12.3175 14.2615 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1868 PWs) bands (ev): -13.4677 -13.4668 -13.4604 -13.4604 -12.4602 -12.4602 -12.4335 -12.4335 -12.4108 -12.4096 -1.3761 -1.3761 1.9240 1.9240 7.1648 7.1648 7.3967 7.3994 9.4553 9.4553 11.8587 11.8587 11.9764 11.9797 15.0679 15.0679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1860 PWs) bands (ev): -13.4691 -13.4663 -13.4614 -13.4580 -12.4649 -12.4565 -12.4311 -12.4298 -12.4129 -12.4122 -1.4666 -1.4605 2.4805 2.5068 6.1105 6.2490 6.7621 6.7831 10.3617 10.4001 11.9157 11.9178 12.9645 12.9655 13.8991 13.9898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1852 PWs) bands (ev): -13.4702 -13.4664 -13.4582 -13.4562 -12.4663 -12.4576 -12.4245 -12.4237 -12.4152 -12.4129 -1.1459 -1.1392 2.6248 2.6701 5.3191 5.4724 6.0614 6.0812 9.6632 9.6808 11.0170 11.0772 14.5222 14.5861 14.9936 15.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1844 PWs) bands (ev): -13.4685 -13.4685 -13.4550 -13.4550 -12.4626 -12.4626 -12.4221 -12.4221 -12.4110 -12.4110 -0.4035 -0.4035 1.6835 1.6835 5.5747 5.5747 5.7708 5.7708 9.0991 9.0991 9.6492 9.6492 16.8347 16.8347 17.0925 17.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1850 PWs) bands (ev): -13.4701 -13.4658 -13.4557 -13.4533 -12.4664 -12.4557 -12.4229 -12.4202 -12.4144 -12.4094 0.4575 0.4830 0.7737 0.7870 4.8128 4.9435 5.7341 5.7494 9.4062 9.4075 10.5182 10.5879 16.4172 16.4678 16.6331 16.6470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1852 PWs) bands (ev): -13.4694 -13.4655 -13.4586 -13.4531 -12.4665 -12.4509 -12.4257 -12.4251 -12.4145 -12.4114 -0.3139 -0.2925 1.5292 1.5686 4.4330 4.5878 6.2193 6.2314 9.8904 9.9006 13.0044 13.0476 14.2369 14.3390 14.4947 14.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1855 PWs) bands (ev): -13.4673 -13.4669 -13.4614 -13.4559 -12.4640 -12.4536 -12.4327 -12.4304 -12.4110 -12.4105 -0.9622 -0.9511 1.6803 1.6962 5.7275 5.8419 6.9435 6.9579 10.3720 10.3983 11.9610 11.9641 12.5942 12.5952 15.5701 15.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1873 PWs) bands (ev): -13.4704 -13.4678 -13.4640 -13.4631 -12.4674 -12.4635 -12.4287 -12.4277 -12.4197 -12.4181 -2.3995 -2.3980 4.5501 4.6062 6.7503 6.9367 7.0217 7.0573 10.3662 10.4309 11.6138 11.6877 12.9526 12.9649 13.1309 13.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1875 PWs) bands (ev): -13.4704 -13.4679 -13.4667 -13.4645 -12.4685 -12.4649 -12.4301 -12.4282 -12.4212 -12.4192 -2.6420 -2.6407 5.1313 5.2362 6.4580 6.6501 8.1209 8.1403 10.8464 10.8716 11.5437 11.5952 11.8642 11.9523 13.2597 13.3322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1864 PWs) bands (ev): -13.4703 -13.4658 -13.4622 -13.4579 -12.4669 -12.4572 -12.4288 -12.4261 -12.4157 -12.4153 -1.7009 -1.6952 3.3718 3.4480 5.3277 5.5083 6.6294 6.7767 10.8663 10.9631 11.7403 11.8245 12.4600 12.5714 14.2805 14.4911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1854 PWs) bands (ev): -13.4698 -13.4644 -13.4604 -13.4541 -12.4666 -12.4504 -12.4294 -12.4258 -12.4133 -12.4125 -0.7439 -0.7280 1.9398 1.9837 4.7629 4.9250 6.1176 6.2485 11.2717 11.3542 11.7125 11.8268 13.3800 13.4686 14.7901 14.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1860 PWs) bands (ev): -13.4691 -13.4663 -13.4614 -13.4580 -12.4649 -12.4565 -12.4311 -12.4298 -12.4129 -12.4122 -1.4666 -1.4605 2.4805 2.5068 6.1105 6.2490 6.7621 6.7831 10.3617 10.4001 11.9157 11.9178 12.9645 12.9655 13.8991 13.9898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1862 PWs) bands (ev): -13.4687 -13.4666 -13.4639 -13.4587 -12.4656 -12.4575 -12.4322 -12.4293 -12.4149 -12.4136 -1.8068 -1.8018 3.1181 3.1607 5.7596 5.8886 7.4763 7.4919 10.6287 10.6529 12.1707 12.1859 12.3164 12.3175 14.2615 14.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1864 PWs) bands (ev): -13.4703 -13.4658 -13.4622 -13.4579 -12.4669 -12.4572 -12.4288 -12.4261 -12.4157 -12.4153 -1.7009 -1.6952 3.3718 3.4480 5.3277 5.5083 6.6294 6.7767 10.8663 10.9631 11.7403 11.8245 12.4600 12.5714 14.2805 14.4911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1852 PWs) bands (ev): -13.4702 -13.4664 -13.4582 -13.4562 -12.4663 -12.4576 -12.4245 -12.4237 -12.4152 -12.4129 -1.1459 -1.1392 2.6248 2.6701 5.3191 5.4724 6.0614 6.0812 9.6632 9.6808 11.0170 11.0772 14.5222 14.5861 14.9936 15.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1843 PWs) bands (ev): -13.4709 -13.4643 -13.4570 -13.4537 -12.4676 -12.4522 -12.4239 -12.4209 -12.4161 -12.4112 -0.2288 -0.2111 1.5687 1.6080 4.8405 5.0341 5.2921 5.4403 10.5443 10.6314 10.9444 10.9804 14.1197 14.2626 16.1672 16.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1852 PWs) bands (ev): -13.4709 -13.4631 -13.4579 -13.4528 -12.4682 -12.4472 -12.4254 -12.4222 -12.4154 -12.4130 0.1574 0.1882 1.1977 1.2381 4.2880 4.4581 5.3956 5.5066 11.0391 11.1235 13.0232 13.0467 13.4896 13.6200 13.9240 14.0646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1854 PWs) bands (ev): -13.4698 -13.4644 -13.4604 -13.4541 -12.4666 -12.4504 -12.4294 -12.4258 -12.4133 -12.4125 -0.7439 -0.7280 1.9398 1.9837 4.7629 4.9250 6.1176 6.2485 11.2717 11.3542 11.7125 11.8268 13.3800 13.4686 14.7901 14.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1855 PWs) bands (ev): -13.4673 -13.4669 -13.4614 -13.4559 -12.4640 -12.4536 -12.4327 -12.4304 -12.4110 -12.4105 -0.9622 -0.9511 1.6803 1.6962 5.7275 5.8419 6.9435 6.9579 10.3720 10.3983 11.9610 11.9641 12.5942 12.5952 15.5701 15.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1854 PWs) bands (ev): -13.4698 -13.4644 -13.4604 -13.4541 -12.4666 -12.4504 -12.4294 -12.4258 -12.4133 -12.4125 -0.7439 -0.7280 1.9398 1.9837 4.7629 4.9250 6.1176 6.2485 11.2717 11.3542 11.7125 11.8268 13.3800 13.4686 14.7901 14.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1843 PWs) bands (ev): -13.4709 -13.4643 -13.4570 -13.4537 -12.4676 -12.4522 -12.4239 -12.4209 -12.4161 -12.4112 -0.2288 -0.2111 1.5687 1.6080 4.8405 5.0341 5.2921 5.4403 10.5443 10.6314 10.9444 10.9804 14.1197 14.2626 16.1672 16.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1850 PWs) bands (ev): -13.4701 -13.4658 -13.4557 -13.4533 -12.4664 -12.4557 -12.4229 -12.4202 -12.4144 -12.4094 0.4575 0.4830 0.7737 0.7870 4.8128 4.9435 5.7341 5.7494 9.4062 9.4075 10.5182 10.5879 16.4172 16.4678 16.6331 16.6470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1852 PWs) bands (ev): -13.4694 -13.4655 -13.4586 -13.4531 -12.4665 -12.4509 -12.4257 -12.4251 -12.4145 -12.4114 -0.3139 -0.2925 1.5292 1.5686 4.4330 4.5878 6.2193 6.2314 9.8904 9.9006 13.0044 13.0476 14.2369 14.3390 14.4947 14.5129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1854 PWs) bands (ev): -13.4698 -13.4644 -13.4604 -13.4541 -12.4666 -12.4504 -12.4294 -12.4258 -12.4133 -12.4125 -0.7439 -0.7280 1.9398 1.9837 4.7629 4.9250 6.1176 6.2485 11.2717 11.3542 11.7125 11.8268 13.3800 13.4686 14.7901 14.9712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1860 PWs) bands (ev): -13.4676 -13.4669 -13.4613 -13.4538 -12.4659 -12.4504 -12.4306 -12.4261 -12.4137 -12.4131 -0.9101 -0.8947 2.2288 2.2929 4.3687 4.5346 6.7762 6.7885 10.3759 10.3946 13.5410 13.5559 13.6952 13.7272 14.2783 14.3926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1852 PWs) bands (ev): -13.4709 -13.4631 -13.4579 -13.4528 -12.4682 -12.4472 -12.4254 -12.4222 -12.4154 -12.4130 0.1574 0.1882 1.1977 1.2381 4.2880 4.4581 5.3956 5.5066 11.0391 11.1235 13.0232 13.0467 13.4896 13.6200 13.9240 14.0646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9015 ev ! total energy = -173.10027941 Ry Harris-Foulkes estimate = -173.10027940 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.18286349 Ry hartree contribution = 45.89523806 Ry xc contribution = -53.10277128 Ry ewald contribution = -96.70988270 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiSn.save init_run : 5.16s CPU 16.23s WALL ( 1 calls) electrons : 24.31s CPU 26.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 1.88s WALL ( 1 calls) potinit : 0.38s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 19.87s CPU 20.20s WALL ( 10 calls) sum_band : 3.47s CPU 3.83s WALL ( 10 calls) v_of_rho : 0.37s CPU 1.03s WALL ( 10 calls) v_h : 0.04s CPU 0.17s WALL ( 10 calls) v_xc : 0.34s CPU 0.59s WALL ( 10 calls) newd : 0.59s CPU 0.87s WALL ( 10 calls) mix_rho : 0.22s CPU 1.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 924 calls) cegterg : 19.02s CPU 19.05s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.27s WALL ( 440 calls) addusdens : 0.18s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 12.65s CPU 13.63s WALL ( 1422 calls) s_psi : 0.63s CPU 0.75s WALL ( 1422 calls) g_psi : 0.02s CPU 0.02s WALL ( 938 calls) cdiaghg : 3.09s CPU 3.08s WALL ( 1334 calls) cegterg:over : 1.30s CPU 1.06s WALL ( 938 calls) cegterg:upda : 0.07s CPU 0.15s WALL ( 938 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 11.10s CPU 11.59s WALL ( 1422 calls) h_psi:vnl : 1.55s CPU 1.99s WALL ( 1422 calls) add_vuspsi : 0.20s CPU 0.51s WALL ( 1422 calls) General routines calbec : 1.84s CPU 1.76s WALL ( 1862 calls) fft : 0.47s CPU 1.25s WALL ( 304 calls) ffts : 0.03s CPU 0.20s WALL ( 80 calls) fftw : 13.05s CPU 13.44s WALL ( 130484 calls) interpolate : 0.07s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 9.63s CPU 9.73s WALL ( 130868 calls) PWSCF : 0m36.16s CPU 1m 9.45s WALL This run was terminated on: 14:52:46 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=