Program PWSCF v.5.1.1 starts on 18Nov2015 at 6:52:56 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 176 50 14 7749 1164 178 Max 178 51 15 7752 1183 181 Sum 8467 2407 685 372011 56345 8599 bravais-lattice index = 14 lattice parameter (alat) = 12.3796 a.u. unit-cell volume = 968.3718 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 12.379595 celldm(2)= 1.000000 celldm(3)= 0.589376 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.589376 ) 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 1.696711 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 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 1187 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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 = 2 180 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2827851), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5655702), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8483553), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2827851), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5655702), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8483553), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2827851), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5655702), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8483553), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2827851), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5655702), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8483553), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 372011 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 56345 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 308, 108) NL pseudopotentials 0.72 Mb ( 154, 306) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7750) G-vector shells 0.03 Mb ( 3378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 308, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 1.01 Mb ( 306, 2, 108) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 89.98916, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 57.6 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 84.2 secs total energy = -958.50681033 Ry Harris-Foulkes estimate = -958.95842780 Ry estimated scf accuracy < 0.96941920 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 7.6 total cpu time spent up to now is 127.1 secs total energy = -958.16579187 Ry Harris-Foulkes estimate = -959.63142071 Ry estimated scf accuracy < 12.93880775 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 5.9 total cpu time spent up to now is 161.5 secs total energy = -958.88732963 Ry Harris-Foulkes estimate = -958.91268247 Ry estimated scf accuracy < 0.07322575 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 5.3 total cpu time spent up to now is 190.3 secs total energy = -958.89877490 Ry Harris-Foulkes estimate = -958.90106698 Ry estimated scf accuracy < 0.01630564 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 5.1 total cpu time spent up to now is 215.9 secs total energy = -958.90049422 Ry Harris-Foulkes estimate = -958.90091212 Ry estimated scf accuracy < 0.00272126 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 6.9 total cpu time spent up to now is 255.7 secs total energy = -958.90123410 Ry Harris-Foulkes estimate = -958.90138032 Ry estimated scf accuracy < 0.00112657 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.9 total cpu time spent up to now is 273.9 secs total energy = -958.90119091 Ry Harris-Foulkes estimate = -958.90128417 Ry estimated scf accuracy < 0.00023675 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 5.2 total cpu time spent up to now is 304.4 secs total energy = -958.90125982 Ry Harris-Foulkes estimate = -958.90130198 Ry estimated scf accuracy < 0.00030126 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 1.1 total cpu time spent up to now is 321.7 secs total energy = -958.90127444 Ry Harris-Foulkes estimate = -958.90127932 Ry estimated scf accuracy < 0.00001361 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 5.3 total cpu time spent up to now is 362.0 secs total energy = -958.90131329 Ry Harris-Foulkes estimate = -958.90129887 Ry estimated scf accuracy < 0.00002292 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 379.1 secs total energy = -958.90131860 Ry Harris-Foulkes estimate = -958.90131339 Ry estimated scf accuracy < 0.00001966 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 396.2 secs total energy = -958.90131415 Ry Harris-Foulkes estimate = -958.90131868 Ry estimated scf accuracy < 0.00001848 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.9 total cpu time spent up to now is 420.5 secs total energy = -958.90131658 Ry Harris-Foulkes estimate = -958.90131713 Ry estimated scf accuracy < 0.00002049 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 437.6 secs total energy = -958.90131790 Ry Harris-Foulkes estimate = -958.90131693 Ry estimated scf accuracy < 0.00000945 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.6 total cpu time spent up to now is 457.6 secs total energy = -958.90131840 Ry Harris-Foulkes estimate = -958.90131874 Ry estimated scf accuracy < 0.00001359 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.2 total cpu time spent up to now is 475.0 secs total energy = -958.90131768 Ry Harris-Foulkes estimate = -958.90131866 Ry estimated scf accuracy < 0.00001997 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 493.1 secs total energy = -958.90131630 Ry Harris-Foulkes estimate = -958.90131777 Ry estimated scf accuracy < 0.00001747 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 511.9 secs total energy = -958.90131714 Ry Harris-Foulkes estimate = -958.90131634 Ry estimated scf accuracy < 0.00001930 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.9 total cpu time spent up to now is 534.6 secs total energy = -958.90131759 Ry Harris-Foulkes estimate = -958.90131864 Ry estimated scf accuracy < 0.00000575 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 4.3 total cpu time spent up to now is 557.7 secs total energy = -958.90131862 Ry Harris-Foulkes estimate = -958.90131824 Ry estimated scf accuracy < 0.00000111 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 5.1 total cpu time spent up to now is 585.7 secs total energy = -958.90131893 Ry Harris-Foulkes estimate = -958.90131890 Ry estimated scf accuracy < 0.00000119 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 602.8 secs total energy = -958.90131898 Ry Harris-Foulkes estimate = -958.90131895 Ry estimated scf accuracy < 0.00000165 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.1 total cpu time spent up to now is 622.1 secs total energy = -958.90131816 Ry Harris-Foulkes estimate = -958.90131905 Ry estimated scf accuracy < 0.00000035 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-10, avg # of iterations = 4.1 total cpu time spent up to now is 647.4 secs total energy = -958.90131816 Ry Harris-Foulkes estimate = -958.90131825 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 4.8 total cpu time spent up to now is 681.3 secs total energy = -958.90131888 Ry Harris-Foulkes estimate = -958.90131818 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 4.2 total cpu time spent up to now is 708.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6995 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9189 -36.9189 -36.9024 -36.9024 -36.9012 -36.9012 -36.4158 -36.4158 -36.4074 -36.4074 -36.3733 -36.3733 -35.2069 -35.2069 -35.1537 -35.1537 -35.1497 -35.1497 -35.1238 -35.1238 -35.0783 -35.0783 -35.0633 -35.0633 -15.9331 -15.9331 -15.9176 -15.9176 -15.8589 -15.8589 -15.4605 -15.4605 -15.4423 -15.4423 -15.3783 -15.3783 -15.3605 -15.3605 -15.3550 -15.3550 -15.3363 -15.3363 2.4300 2.4300 4.2777 4.2777 5.1223 5.1223 8.1314 8.1314 8.1355 8.1355 8.4262 8.4262 8.4319 8.4319 9.0295 9.0295 9.8608 9.8608 10.2895 10.2895 10.3913 10.3913 10.3951 10.3951 10.8473 10.8473 10.8610 10.8610 10.9955 10.9955 11.0698 11.0698 11.0930 11.0930 11.6222 11.6222 11.6373 11.6373 11.9609 11.9609 11.9715 11.9715 12.0403 12.0403 12.8142 12.8142 12.9362 12.9362 13.0417 13.0417 13.2385 13.2385 13.2607 13.2607 13.7909 13.7909 13.7935 13.7935 14.0734 14.0734 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 0.4184 0.4184 0.2486 0.2486 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 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 0.2828 ( 7043 PWs) bands (ev): -66.8013 -66.8013 -66.7844 -66.7844 -66.7844 -66.7844 -36.9187 -36.9187 -36.9014 -36.9013 -36.9004 -36.9004 -36.4160 -36.4160 -36.4081 -36.4080 -36.3732 -36.3732 -35.2072 -35.2072 -35.1542 -35.1542 -35.1499 -35.1499 -35.1240 -35.1240 -35.0784 -35.0784 -35.0633 -35.0632 -15.9344 -15.9344 -15.9197 -15.9190 -15.8635 -15.8635 -15.4617 -15.4617 -15.4410 -15.4410 -15.3866 -15.3857 -15.3691 -15.3691 -15.3606 -15.3606 -15.3360 -15.3358 2.6909 2.6909 4.4003 4.4003 5.1262 5.1262 8.3370 8.3383 8.3400 8.3400 8.6503 8.6528 8.6579 8.6579 8.7264 8.7264 9.5116 9.5116 10.1463 10.1463 10.3129 10.3265 10.3265 10.3279 10.7354 10.7354 10.7464 10.7593 10.8133 10.8133 10.8680 10.9140 10.9140 10.9268 11.5443 11.5443 11.6103 11.6103 11.6160 11.6338 12.1496 12.1575 12.1583 12.1583 12.6474 12.6474 13.1302 13.1302 13.3157 13.3157 13.4030 13.4201 13.4201 13.4279 13.4975 13.5098 13.5109 13.5109 14.0649 14.0649 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 0.0000 0.0000 k = 0.0000 0.0000 0.5656 ( 7044 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9183 -36.9183 -36.8992 -36.8991 -36.8988 -36.8988 -36.4164 -36.4164 -36.4094 -36.4093 -36.3730 -36.3730 -35.2077 -35.2077 -35.1553 -35.1552 -35.1504 -35.1504 -35.1245 -35.1245 -35.0787 -35.0787 -35.0632 -35.0632 -15.9371 -15.9371 -15.9234 -15.9227 -15.8729 -15.8729 -15.4649 -15.4649 -15.4385 -15.4385 -15.4019 -15.4010 -15.3851 -15.3851 -15.3703 -15.3703 -15.3346 -15.3344 3.3978 3.3978 4.5864 4.5864 5.1334 5.1334 8.0420 8.0420 8.4971 8.4971 8.8117 8.8117 8.8141 8.8161 9.1601 9.1645 9.1705 9.1705 9.8768 9.8768 10.0607 10.0745 10.0745 10.0789 10.7119 10.7343 10.7343 10.7570 10.7864 10.7864 10.7963 10.7963 10.7968 10.8050 11.4457 11.4457 11.5786 11.5786 11.5865 11.6122 12.2660 12.2660 12.2710 12.2713 12.3467 12.3467 12.4608 12.4608 12.6776 12.6776 12.6792 12.6905 13.1617 13.1617 14.0261 14.0266 14.0350 14.0350 14.2554 14.2581 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 0.0000 0.0000 k = 0.0000 0.0000-0.8484 ( 7038 PWs) bands (ev): -66.8011 -66.8011 -66.7844 -66.7844 -66.7844 -66.7844 -36.9180 -36.9180 -36.8980 -36.8980 -36.8980 -36.8980 -36.4166 -36.4166 -36.4100 -36.4100 -36.3729 -36.3729 -35.2080 -35.2080 -35.1558 -35.1558 -35.1506 -35.1506 -35.1248 -35.1248 -35.0788 -35.0788 -35.0631 -35.0631 -15.9387 -15.9387 -15.9250 -15.9250 -15.8778 -15.8778 -15.4671 -15.4671 -15.4376 -15.4376 -15.4089 -15.4089 -15.3924 -15.3924 -15.3744 -15.3744 -15.3338 -15.3338 4.1741 4.1741 4.3248 4.3248 5.1367 5.1367 7.8035 7.8035 7.8299 7.8299 9.0858 9.0858 9.0948 9.0948 9.4345 9.4345 9.4405 9.4405 9.7504 9.7504 9.9688 9.9688 9.9804 9.9804 10.7992 10.7992 10.8131 10.8131 10.8547 10.8547 10.8964 10.8964 10.9134 10.9134 11.5249 11.5249 11.5800 11.5800 11.6433 11.6433 11.8113 11.8113 11.9162 11.9162 11.9177 11.9177 12.2377 12.2377 12.4831 12.4831 12.4996 12.4996 13.1683 13.1683 14.1230 14.1230 14.1298 14.1298 14.1564 14.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.9504 0.9451 0.9451 0.0000 0.0000 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 0.2887-0.0000 ( 7034 PWs) bands (ev): -66.8013 -66.8013 -66.7845 -66.7844 -66.7844 -66.7844 -36.9169 -36.9169 -36.9041 -36.9041 -36.9015 -36.9015 -36.4157 -36.4157 -36.4080 -36.4080 -36.3729 -36.3729 -35.2069 -35.2069 -35.1538 -35.1538 -35.1497 -35.1497 -35.1239 -35.1239 -35.0782 -35.0782 -35.0631 -35.0631 -15.9280 -15.9270 -15.9133 -15.9119 -15.8668 -15.8665 -15.4556 -15.4542 -15.4359 -15.4330 -15.3765 -15.3763 -15.3702 -15.3695 -15.3592 -15.3531 -15.3484 -15.3427 2.6843 2.6843 4.1102 4.1108 4.7868 4.7874 7.5958 7.5960 7.9198 7.9200 8.8556 8.8610 9.0756 9.0758 9.1418 9.1470 9.8773 9.8787 10.2590 10.2666 10.3226 10.3244 10.4017 10.4045 10.7795 10.7908 10.9438 10.9470 11.0129 11.0295 11.0894 11.0924 11.4166 11.4237 11.4440 11.4659 11.6898 11.7075 11.8659 11.8697 12.0228 12.0269 12.2405 12.2494 12.4961 12.4967 12.6837 12.6901 13.0647 13.0767 13.2429 13.2546 13.3901 13.4152 13.4513 13.4542 13.8840 13.8905 14.0099 14.0230 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 0.9987 0.9983 0.0076 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2828 ( 7039 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9165 -36.9165 -36.9032 -36.9032 -36.9007 -36.9007 -36.4159 -36.4158 -36.4084 -36.4084 -36.3731 -36.3730 -35.2071 -35.2071 -35.1543 -35.1542 -35.1501 -35.1499 -35.1242 -35.1241 -35.0783 -35.0783 -35.0632 -35.0631 -15.9294 -15.9284 -15.9152 -15.9137 -15.8707 -15.8704 -15.4567 -15.4551 -15.4348 -15.4316 -15.3845 -15.3836 -15.3772 -15.3770 -15.3649 -15.3585 -15.3488 -15.3439 2.9301 2.9303 4.2547 4.2552 4.8500 4.8509 7.8108 7.8157 8.0615 8.0658 8.7156 8.7170 9.0388 9.0450 9.2892 9.2943 9.6935 9.6950 10.0396 10.0440 10.1987 10.2064 10.3530 10.3573 10.7022 10.7174 10.7883 10.7952 10.8139 10.8169 10.9901 10.9955 11.1371 11.1601 11.5388 11.5580 11.6637 11.6709 11.8729 11.8797 11.9738 11.9853 12.0918 12.1044 12.3941 12.4028 12.9007 12.9080 13.1303 13.1436 13.2464 13.2531 13.3961 13.4090 13.5958 13.5993 13.8451 13.8495 13.9626 13.9760 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 0.9979 0.9965 0.2173 0.1072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5656 ( 7028 PWs) bands (ev): -66.8011 -66.8011 -66.7844 -66.7844 -66.7844 -66.7844 -36.9157 -36.9157 -36.9014 -36.9014 -36.8991 -36.8991 -36.4163 -36.4161 -36.4093 -36.4093 -36.3733 -36.3733 -35.2076 -35.2075 -35.1552 -35.1551 -35.1506 -35.1505 -35.1247 -35.1246 -35.0786 -35.0786 -35.0633 -35.0632 -15.9325 -15.9315 -15.9193 -15.9178 -15.8791 -15.8788 -15.4598 -15.4582 -15.4330 -15.4292 -15.3997 -15.3989 -15.3926 -15.3918 -15.3743 -15.3679 -15.3479 -15.3442 3.5866 3.5869 4.5325 4.5326 4.9759 4.9766 7.6755 7.6765 8.3375 8.3383 8.5793 8.5809 8.8618 8.8652 9.3671 9.3725 9.6713 9.6785 9.7370 9.7406 10.0109 10.0225 10.1513 10.1590 10.6979 10.7150 10.8033 10.8129 10.8829 10.8880 10.9299 10.9351 11.0217 11.0250 11.4469 11.4615 11.5782 11.5903 11.7409 11.7566 11.9251 11.9590 12.1218 12.1382 12.1603 12.1892 12.3444 12.3466 12.5936 12.6016 12.7577 12.7705 13.3033 13.3091 13.9122 13.9188 14.0813 14.0857 14.1979 14.2045 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 0.9090 0.4526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8484 ( 7024 PWs) bands (ev): -66.8011 -66.8011 -66.7844 -66.7844 -66.7843 -66.7843 -36.9153 -36.9153 -36.9005 -36.9005 -36.8983 -36.8983 -36.4164 -36.4164 -36.4097 -36.4097 -36.3734 -36.3734 -35.2078 -35.2078 -35.1556 -35.1556 -35.1508 -35.1508 -35.1249 -35.1249 -35.0787 -35.0787 -35.0633 -35.0633 -15.9343 -15.9333 -15.9215 -15.9202 -15.8835 -15.8832 -15.4619 -15.4604 -15.4322 -15.4283 -15.4069 -15.4066 -15.4001 -15.3990 -15.3782 -15.3717 -15.3471 -15.3438 4.2298 4.2298 4.4611 4.4612 5.0400 5.0402 7.3628 7.3631 7.8231 7.8237 8.9871 8.9888 9.1194 9.1212 9.3762 9.3782 9.5109 9.5121 9.8642 9.8660 9.8806 9.8885 10.1346 10.1413 10.8693 10.8719 10.9287 10.9314 10.9429 10.9498 11.0085 11.0164 11.1418 11.1540 11.2536 11.2596 11.4954 11.5035 11.6716 11.6747 11.9182 11.9369 11.9596 11.9678 11.9988 12.0172 12.0904 12.1118 12.1568 12.1703 12.2227 12.2496 13.3130 13.3179 14.0291 14.0313 14.1837 14.1872 14.3511 14.3529 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 0.9430 0.8078 0.4413 0.3028 0.0424 0.0113 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 = 0.0000-0.5774 0.0000 ( 7044 PWs) bands (ev): -66.8013 -66.8013 -66.7845 -66.7845 -66.7844 -66.7844 -36.9136 -36.9136 -36.9075 -36.9075 -36.9013 -36.9013 -36.4156 -36.4156 -36.4086 -36.4086 -36.3725 -36.3725 -35.2068 -35.2068 -35.1539 -35.1539 -35.1498 -35.1498 -35.1240 -35.1240 -35.0781 -35.0781 -35.0630 -35.0630 -15.9234 -15.9234 -15.8998 -15.8998 -15.8804 -15.8804 -15.4506 -15.4506 -15.4163 -15.4163 -15.3899 -15.3899 -15.3685 -15.3685 -15.3673 -15.3673 -15.3487 -15.3487 3.1777 3.1777 3.6563 3.6563 4.5049 4.5049 7.3407 7.3407 8.1865 8.1865 8.6691 8.6691 9.1283 9.1283 9.4449 9.4449 10.0761 10.0761 10.2703 10.2703 10.3039 10.3039 10.3735 10.3735 10.7570 10.7570 10.8543 10.8543 11.0303 11.0303 11.5197 11.5197 11.6094 11.6094 11.6301 11.6301 11.6917 11.6917 11.8741 11.8741 11.9121 11.9121 12.0507 12.0507 12.3098 12.3098 12.8131 12.8131 12.9177 12.9177 13.0433 13.0433 13.3090 13.3090 13.6553 13.6553 13.7802 13.7802 13.9078 13.9078 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 0.9976 0.9976 0.9629 0.9629 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2828 ( 7044 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9130 -36.9129 -36.9069 -36.9068 -36.9006 -36.9006 -36.4159 -36.4156 -36.4089 -36.4087 -36.3729 -36.3728 -35.2071 -35.2069 -35.1543 -35.1543 -35.1503 -35.1500 -35.1244 -35.1241 -35.0783 -35.0782 -35.0631 -35.0630 -15.9252 -15.9249 -15.9026 -15.9018 -15.8836 -15.8834 -15.4511 -15.4509 -15.4170 -15.4167 -15.3931 -15.3924 -15.3759 -15.3757 -15.3737 -15.3735 -15.3524 -15.3524 3.3802 3.3808 3.8615 3.8618 4.6037 4.6054 7.5612 7.5655 8.3426 8.3437 8.3835 8.3873 9.0358 9.0427 9.6917 9.7019 9.9042 9.9043 9.9570 9.9650 10.1386 10.1388 10.4264 10.4333 10.5439 10.5655 10.8247 10.8392 10.8740 10.8744 11.4083 11.4215 11.5132 11.5189 11.5309 11.5556 11.6866 11.7072 11.7407 11.7581 11.7886 11.8060 11.9980 12.0171 12.2688 12.2859 12.6119 12.6274 13.0047 13.0081 13.1480 13.1564 13.5225 13.5323 13.6374 13.6598 13.8466 13.8670 13.9997 14.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0450 0.0114 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5656 ( 7050 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9117 -36.9115 -36.9055 -36.9054 -36.8993 -36.8992 -36.4161 -36.4158 -36.4094 -36.4092 -36.3736 -36.3735 -35.2075 -35.2074 -35.1551 -35.1550 -35.1508 -35.1505 -35.1249 -35.1246 -35.0785 -35.0785 -35.0633 -35.0633 -15.9288 -15.9284 -15.9079 -15.9071 -15.8903 -15.8900 -15.4527 -15.4525 -15.4202 -15.4198 -15.4026 -15.4020 -15.3887 -15.3886 -15.3826 -15.3824 -15.3569 -15.3568 3.8978 3.8990 4.3635 4.3639 4.7995 4.8017 7.4320 7.4340 8.3013 8.3040 8.3257 8.3298 9.0629 9.0650 9.4177 9.4235 9.5863 9.5909 9.8324 9.8438 10.1124 10.1138 10.3590 10.3700 10.5990 10.5998 10.8644 10.8821 10.9317 10.9351 11.2085 11.2424 11.3148 11.3155 11.4280 11.4533 11.5284 11.5346 11.6272 11.6781 11.8267 11.8304 11.9252 11.9305 12.0112 12.0485 12.1658 12.1723 12.5897 12.6023 12.7786 12.7979 13.3771 13.3789 13.9218 13.9342 14.2450 14.2555 14.2635 14.2655 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 0.9999 0.9999 0.9083 0.8706 0.0176 0.0011 0.0000 0.0000 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 = 0.0000-0.5774-0.8484 ( 7060 PWs) bands (ev): -66.8011 -66.8011 -66.7844 -66.7844 -66.7844 -66.7844 -36.9109 -36.9109 -36.9048 -36.9048 -36.8985 -36.8985 -36.4161 -36.4161 -36.4095 -36.4095 -36.3740 -36.3740 -35.2077 -35.2077 -35.1554 -35.1554 -35.1510 -35.1510 -35.1250 -35.1250 -35.0786 -35.0786 -35.0634 -35.0634 -15.9307 -15.9307 -15.9103 -15.9103 -15.8937 -15.8937 -15.4541 -15.4541 -15.4231 -15.4231 -15.4084 -15.4084 -15.3939 -15.3939 -15.3852 -15.3852 -15.3578 -15.3578 4.2876 4.2876 4.6973 4.6973 4.8591 4.8591 6.9930 6.9930 7.8838 7.8838 8.6178 8.6178 9.0967 9.0967 9.6470 9.6470 9.6556 9.6556 9.8117 9.8117 9.8177 9.8177 10.3498 10.3498 10.9167 10.9167 10.9769 10.9769 11.0665 11.0665 11.0809 11.0809 11.1337 11.1337 11.3935 11.3935 11.4080 11.4080 11.6444 11.6444 11.8266 11.8266 11.9042 11.9042 12.0052 12.0052 12.0166 12.0166 12.0689 12.0689 12.1232 12.1232 13.3878 13.3878 14.0544 14.0544 14.3964 14.3964 14.5485 14.5485 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 0.9999 0.9999 0.9789 0.9789 0.0269 0.0269 0.0119 0.0119 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7035 PWs) bands (ev): -66.8013 -66.8013 -66.7844 -66.7844 -66.7844 -66.7844 -36.9135 -36.9135 -36.9077 -36.9077 -36.9012 -36.9012 -36.4156 -36.4156 -36.4086 -36.4086 -36.3725 -36.3725 -35.2068 -35.2068 -35.1539 -35.1539 -35.1498 -35.1498 -35.1240 -35.1240 -35.0781 -35.0781 -35.0630 -35.0630 -15.9224 -15.9224 -15.9014 -15.9014 -15.8798 -15.8798 -15.4499 -15.4499 -15.4192 -15.4192 -15.3885 -15.3885 -15.3703 -15.3703 -15.3603 -15.3603 -15.3531 -15.3531 3.1084 3.1084 3.8947 3.8947 4.2873 4.2873 7.7383 7.7383 7.8581 7.8581 8.5165 8.5165 9.1290 9.1290 9.7008 9.7008 9.8789 9.8789 10.2418 10.2418 10.3968 10.3968 10.4691 10.4691 10.6540 10.6540 11.0132 11.0132 11.1283 11.1283 11.2974 11.2974 11.3116 11.3116 11.5479 11.5479 11.8264 11.8264 11.8605 11.8605 11.9843 11.9843 12.3856 12.3856 12.4370 12.4370 12.4516 12.4516 12.9738 12.9738 13.0468 13.0468 13.4068 13.4068 13.5124 13.5124 13.8033 13.8033 13.8327 13.8327 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 0.9999 0.9999 0.9991 0.9991 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2828 ( 7044 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9129 -36.9129 -36.9070 -36.9069 -36.9006 -36.9005 -36.4158 -36.4156 -36.4089 -36.4087 -36.3729 -36.3728 -35.2071 -35.2070 -35.1543 -35.1543 -35.1502 -35.1500 -35.1243 -35.1242 -35.0783 -35.0782 -35.0631 -35.0630 -15.9242 -15.9241 -15.9039 -15.9034 -15.8830 -15.8829 -15.4503 -15.4502 -15.4198 -15.4197 -15.3921 -15.3917 -15.3780 -15.3773 -15.3661 -15.3658 -15.3570 -15.3568 3.3214 3.3217 4.0681 4.0682 4.4238 4.4242 7.8212 7.8218 8.0250 8.0269 8.4636 8.4654 9.0138 9.0162 9.7658 9.7690 9.7838 9.7852 10.0646 10.0653 10.1814 10.1861 10.4546 10.4658 10.4885 10.4901 10.9162 10.9381 11.0830 11.0865 11.0985 11.1089 11.1877 11.1882 11.5619 11.5631 11.7146 11.7305 11.8245 11.8430 11.9214 11.9303 12.1193 12.1199 12.1391 12.1704 12.6415 12.6436 13.0795 13.0831 13.1922 13.1972 13.5589 13.5675 13.5764 13.5959 13.8254 13.8330 13.8854 13.8884 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 0.9999 0.9998 0.9289 0.8722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5656 ( 7043 PWs) bands (ev): -66.8012 -66.8012 -66.7844 -66.7844 -66.7844 -66.7844 -36.9117 -36.9116 -36.9053 -36.9053 -36.8993 -36.8993 -36.4160 -36.4159 -36.4094 -36.4092 -36.3736 -36.3736 -35.2075 -35.2074 -35.1551 -35.1550 -35.1508 -35.1506 -35.1248 -35.1247 -35.0785 -35.0785 -35.0633 -35.0633 -15.9280 -15.9279 -15.9088 -15.9082 -15.8898 -15.8897 -15.4521 -15.4519 -15.4228 -15.4226 -15.4023 -15.4019 -15.3909 -15.3902 -15.3748 -15.3745 -15.3609 -15.3608 3.8677 3.8683 4.4656 4.4661 4.7273 4.7279 7.3810 7.3811 8.3197 8.3204 8.3756 8.3783 9.1282 9.1284 9.4692 9.4764 9.4907 9.4915 9.8776 9.8828 10.0257 10.0271 10.4044 10.4114 10.6186 10.6200 10.8924 10.9146 11.0107 11.0281 11.0773 11.0794 11.1526 11.1553 11.4737 11.4756 11.5022 11.5227 11.7456 11.7676 11.8614 11.8661 11.9274 11.9454 11.9583 11.9758 12.1443 12.1500 12.6242 12.6312 12.7350 12.7469 13.4968 13.4991 13.9802 13.9838 14.1868 14.1929 14.2330 14.2425 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 0.9991 0.9987 0.8941 0.6926 0.4652 0.1940 0.0000 0.0000 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 = 0.2500 0.4330-0.8484 ( 7050 PWs) bands (ev): -66.8011 -66.8011 -66.7844 -66.7844 -66.7844 -66.7844 -36.9110 -36.9110 -36.9045 -36.9045 -36.8987 -36.8987 -36.4161 -36.4161 -36.4095 -36.4095 -36.3740 -36.3740 -35.2077 -35.2077 -35.1554 -35.1554 -35.1510 -35.1510 -35.1250 -35.1250 -35.0786 -35.0786 -35.0634 -35.0634 -15.9301 -15.9301 -15.9112 -15.9112 -15.8934 -15.8934 -15.4535 -15.4535 -15.4255 -15.4255 -15.4083 -15.4083 -15.3958 -15.3958 -15.3778 -15.3778 -15.3614 -15.3614 4.2870 4.2870 4.6660 4.6660 4.9002 4.9002 6.9561 6.9561 7.9481 7.9481 8.4885 8.4885 9.3621 9.3621 9.4257 9.4257 9.7207 9.7207 9.7626 9.7626 9.8609 9.8609 10.3946 10.3946 10.8442 10.8442 10.9870 10.9870 11.0947 11.0947 11.1402 11.1402 11.1485 11.1485 11.2660 11.2660 11.4048 11.4048 11.7127 11.7127 11.7584 11.7584 11.9196 11.9196 11.9914 11.9914 12.0035 12.0035 12.0759 12.0759 12.1105 12.1105 13.4487 13.4487 14.1536 14.1536 14.3753 14.3753 14.5276 14.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9372 0.9372 0.0709 0.0709 0.0304 0.0304 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9564 ev ! total energy = -958.90131929 Ry Harris-Foulkes estimate = -958.90131888 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -499.91484483 Ry hartree contribution = 283.41879635 Ry xc contribution = -145.61407037 Ry ewald contribution = -596.79021388 Ry smearing contrib. (-TS) = -0.00098656 Ry convergence has been achieved in 26 iterations Writing output data file ScMnSi.save init_run : 13.37s CPU 26.35s WALL ( 1 calls) electrons : 639.48s CPU 652.06s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 7.94s WALL ( 1 calls) potinit : 0.92s CPU 3.10s WALL ( 1 calls) Called by electrons: c_bands : 462.85s CPU 470.25s WALL ( 26 calls) sum_band : 122.50s CPU 124.19s WALL ( 26 calls) v_of_rho : 1.71s CPU 3.10s WALL ( 27 calls) v_h : 0.17s CPU 0.20s WALL ( 27 calls) v_xc : 1.53s CPU 2.31s WALL ( 27 calls) newd : 52.20s CPU 52.64s WALL ( 27 calls) mix_rho : 1.06s CPU 3.05s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.76s WALL ( 848 calls) cegterg : 448.35s CPU 455.21s WALL ( 416 calls) Called by sum_band: sum_band:bec : 7.88s CPU 8.03s WALL ( 416 calls) addusdens : 24.10s CPU 24.14s WALL ( 26 calls) Called by *egterg: h_psi : 192.89s CPU 195.59s WALL ( 1868 calls) s_psi : 32.99s CPU 33.04s WALL ( 1868 calls) g_psi : 0.30s CPU 0.31s WALL ( 1436 calls) cdiaghg : 156.52s CPU 158.21s WALL ( 1852 calls) cegterg:over : 30.22s CPU 30.07s WALL ( 1436 calls) cegterg:upda : 9.45s CPU 9.63s WALL ( 1436 calls) cegterg:last : 4.56s CPU 4.61s WALL ( 416 calls) Called by h_psi: h_psi:vloc : 134.70s CPU 136.00s WALL ( 1868 calls) h_psi:vnl : 57.81s CPU 59.10s WALL ( 1868 calls) add_vuspsi : 24.76s CPU 25.77s WALL ( 1868 calls) General routines calbec : 45.75s CPU 45.87s WALL ( 2284 calls) fft : 3.33s CPU 5.12s WALL ( 821 calls) ffts : 0.13s CPU 0.16s WALL ( 212 calls) fftw : 136.37s CPU 137.17s WALL ( 549292 calls) interpolate : 0.81s CPU 0.89s WALL ( 212 calls) Parallel routines fft_scatter : 87.98s CPU 88.91s WALL ( 550325 calls) PWSCF : 11m 2.80s CPU 12m16.55s WALL This run was terminated on: 7: 5:10 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=