Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 12: 2:53 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 76 32 9 4044 1110 171 Max 77 33 10 4051 1131 176 Sum 4905 2085 593 258999 71711 11019 bravais-lattice index = 14 lattice parameter (alat) = 11.9431 a.u. unit-cell volume = 1703.5220 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.943068 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 258999 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 71711 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 288, 116) NL pseudopotentials 0.90 Mb ( 144, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4049) G-vector shells 0.01 Mb ( 934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 288, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 95.97768, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 86.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 5.1 total cpu time spent up to now is 41.1 secs total energy = -607.10932964 Ry Harris-Foulkes estimate = -607.68956816 Ry estimated scf accuracy < 0.83313183 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 4.1 total cpu time spent up to now is 56.8 secs total energy = -607.16093975 Ry Harris-Foulkes estimate = -607.96396871 Ry estimated scf accuracy < 1.83426658 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 2.5 total cpu time spent up to now is 66.2 secs total energy = -607.47882463 Ry Harris-Foulkes estimate = -607.48177367 Ry estimated scf accuracy < 0.00920270 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 9.59E-06, avg # of iterations = 16.5 total cpu time spent up to now is 94.5 secs total energy = -607.50925522 Ry Harris-Foulkes estimate = -607.51383183 Ry estimated scf accuracy < 0.01314224 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-06, avg # of iterations = 4.9 total cpu time spent up to now is 106.7 secs total energy = -607.50989107 Ry Harris-Foulkes estimate = -607.51044213 Ry estimated scf accuracy < 0.00149900 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 7.8 total cpu time spent up to now is 125.0 secs total energy = -607.51039998 Ry Harris-Foulkes estimate = -607.51043394 Ry estimated scf accuracy < 0.00009684 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.1 total cpu time spent up to now is 136.3 secs total energy = -607.51042225 Ry Harris-Foulkes estimate = -607.51042284 Ry estimated scf accuracy < 0.00000166 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 5.0 total cpu time spent up to now is 153.3 secs total energy = -607.51042504 Ry Harris-Foulkes estimate = -607.51042513 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 4.1 total cpu time spent up to now is 166.3 secs total energy = -607.51042509 Ry Harris-Foulkes estimate = -607.51042510 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 180.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -31.1817 -31.1817 -31.1705 -31.1705 -31.1705 -31.1705 -31.1705 -31.1705 -12.4637 -12.4637 -12.4622 -12.4622 -12.4622 -12.4622 -12.4161 -12.4161 -12.1076 -12.1076 -12.1076 -12.1076 -12.0944 -12.0944 -12.0724 -12.0724 -12.0724 -12.0724 -12.0565 -12.0565 -12.0356 -12.0356 -12.0356 -12.0356 -0.2230 -0.2230 1.4962 1.4962 1.5183 1.5183 1.5183 1.5183 4.0418 4.0418 4.0418 4.0418 4.3458 4.3458 4.4094 4.4094 4.4094 4.4094 5.0225 5.0225 5.3986 5.3986 5.3986 5.3986 5.5789 5.5789 5.6075 5.6075 5.7354 5.7354 5.7354 5.7354 6.2108 6.2108 6.2108 6.2108 6.4785 6.4785 6.6070 6.6070 6.6070 6.6070 6.7698 6.7698 6.7698 6.7698 7.0014 7.0014 7.6723 7.6723 7.6723 7.6723 7.8663 7.8663 8.4367 8.4367 8.5786 8.5786 8.5786 8.5786 8.9691 8.9691 9.4081 9.4081 9.4081 9.4081 10.4985 10.4985 10.5716 10.5716 10.5716 10.5716 11.5999 11.5999 11.6554 11.6554 11.6554 11.6554 12.9965 12.9975 13.0246 13.0247 13.1355 13.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 8954 PWs) bands (ev): -31.1804 -31.1804 -31.1734 -31.1734 -31.1702 -31.1701 -31.1692 -31.1692 -12.4691 -12.4670 -12.4650 -12.4637 -12.4516 -12.4511 -12.4218 -12.4218 -12.1170 -12.1092 -12.1036 -12.1018 -12.0974 -12.0807 -12.0782 -12.0744 -12.0717 -12.0596 -12.0563 -12.0540 -12.0440 -12.0402 -12.0375 -12.0367 -0.0444 -0.0440 0.9993 1.0087 1.5679 1.5787 1.7607 1.7729 3.9790 4.0769 4.1052 4.1765 4.3085 4.3505 4.3563 4.4223 4.4687 4.6188 4.9468 5.0879 5.1207 5.2770 5.3686 5.4030 5.4494 5.4839 5.5304 5.5842 5.6526 5.6676 5.7207 6.0602 6.1430 6.1973 6.2829 6.2829 6.3520 6.4888 6.5609 6.5884 6.6053 6.6911 6.7741 6.8400 6.8844 6.9259 6.9633 7.0986 7.1779 7.3929 7.4047 7.6762 7.9628 8.0259 8.3954 8.4097 8.5050 8.5343 8.5770 8.8331 8.9473 9.0336 9.1833 9.3329 9.6649 9.8188 10.4892 10.5198 10.6167 10.7334 10.7798 10.9993 11.3255 11.3716 11.5941 11.6311 12.0137 12.0195 12.7310 12.7435 12.9364 12.9889 13.0438 13.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 8930 PWs) bands (ev): -31.1772 -31.1772 -31.1772 -31.1772 -31.1694 -31.1694 -31.1694 -31.1694 -12.4687 -12.4687 -12.4664 -12.4664 -12.4361 -12.4361 -12.4359 -12.4359 -12.1159 -12.1159 -12.1025 -12.1025 -12.0877 -12.0877 -12.0697 -12.0697 -12.0616 -12.0616 -12.0564 -12.0564 -12.0441 -12.0441 -12.0428 -12.0428 0.4218 0.4218 0.4238 0.4238 1.7099 1.7099 1.7227 1.7227 4.0623 4.0623 4.2362 4.2362 4.2909 4.2909 4.4027 4.4027 4.6814 4.6814 4.9677 4.9677 5.1556 5.1556 5.1878 5.1878 5.4007 5.4007 5.5452 5.5452 5.5781 5.5781 5.8945 5.8945 6.2053 6.2053 6.3675 6.3675 6.4223 6.4223 6.4347 6.4347 6.6958 6.6958 6.9003 6.9003 6.9156 6.9156 7.1478 7.1478 7.3047 7.3047 7.4695 7.4695 7.8020 7.8020 7.9859 7.9859 8.6739 8.6739 8.7305 8.7305 9.0699 9.0699 9.2169 9.2169 10.3103 10.3103 10.4793 10.4793 10.8058 10.8058 10.8306 10.8306 11.3566 11.3566 11.4451 11.4451 12.6974 12.6974 12.7124 12.7124 13.1094 13.1095 13.1860 13.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 8968 PWs) bands (ev): -31.1793 -31.1793 -31.1741 -31.1741 -31.1705 -31.1705 -31.1692 -31.1692 -12.4692 -12.4674 -12.4628 -12.4615 -12.4498 -12.4496 -12.4272 -12.4270 -12.1145 -12.1127 -12.1023 -12.0955 -12.0947 -12.0855 -12.0794 -12.0735 -12.0725 -12.0623 -12.0536 -12.0532 -12.0513 -12.0416 -12.0356 -12.0341 0.1174 0.1191 0.9094 0.9215 1.4712 1.4727 1.7551 1.7620 4.0437 4.1251 4.1422 4.2506 4.2899 4.3634 4.3981 4.4582 4.5365 4.7089 4.9094 4.9958 5.0657 5.2298 5.2679 5.3869 5.4054 5.4301 5.4791 5.5906 5.6406 5.6846 5.7641 5.9118 6.0417 6.2214 6.2380 6.3311 6.3723 6.4605 6.5245 6.5606 6.6421 6.6625 6.7331 6.7900 6.8454 6.8843 7.0148 7.0625 7.2251 7.3422 7.4415 7.6468 7.8439 7.8823 8.3713 8.4115 8.4812 8.5924 8.6973 8.7737 8.9975 9.0536 9.1285 9.2741 9.9152 9.9640 10.4269 10.5286 10.6870 10.7766 11.2798 11.3076 11.5594 11.6123 11.6859 11.7683 12.0358 12.0735 12.7490 12.7593 12.9553 12.9660 13.0439 13.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 8958 PWs) bands (ev): -31.1767 -31.1767 -31.1767 -31.1767 -31.1699 -31.1699 -31.1699 -31.1699 -12.4662 -12.4662 -12.4641 -12.4641 -12.4400 -12.4400 -12.4386 -12.4386 -12.1124 -12.1124 -12.0983 -12.0983 -12.0900 -12.0900 -12.0753 -12.0753 -12.0680 -12.0680 -12.0599 -12.0599 -12.0420 -12.0420 -12.0350 -12.0350 0.5205 0.5205 0.5278 0.5278 1.5817 1.5817 1.5951 1.5951 4.1311 4.1311 4.2378 4.2378 4.3343 4.3343 4.5325 4.5325 4.6691 4.6691 4.9589 4.9589 5.0677 5.0677 5.2144 5.2144 5.3372 5.3372 5.5244 5.5244 5.6171 5.6171 5.8359 5.8359 6.1407 6.1407 6.2873 6.2873 6.3643 6.3643 6.4556 6.4556 6.6496 6.6496 6.7740 6.7740 6.8650 6.8650 6.9614 6.9614 7.3481 7.3481 7.5719 7.5719 8.0718 8.0718 8.1629 8.1629 8.5241 8.5241 8.6281 8.6281 8.9398 8.9398 9.1120 9.1120 10.3338 10.3338 10.4193 10.4193 11.2387 11.2387 11.2680 11.2680 11.7360 11.7360 11.8059 11.8059 12.5875 12.5875 12.6067 12.6067 13.0538 13.0538 13.0930 13.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 8956 PWs) bands (ev): -31.1760 -31.1760 -31.1760 -31.1760 -31.1706 -31.1706 -31.1706 -31.1706 -12.4619 -12.4619 -12.4619 -12.4619 -12.4435 -12.4435 -12.4435 -12.4435 -12.1020 -12.1020 -12.1020 -12.1020 -12.0864 -12.0864 -12.0864 -12.0864 -12.0674 -12.0674 -12.0674 -12.0674 -12.0344 -12.0344 -12.0344 -12.0344 0.6559 0.6559 0.6559 0.6559 1.4321 1.4321 1.4321 1.4321 4.1847 4.1847 4.1847 4.1847 4.5000 4.5000 4.5000 4.5000 4.8674 4.8674 4.8674 4.8674 5.1126 5.1126 5.1126 5.1126 5.3549 5.3549 5.3549 5.3549 5.7967 5.7967 5.7967 5.7967 6.0649 6.0649 6.0649 6.0649 6.3768 6.3768 6.3768 6.3768 6.6913 6.6913 6.6913 6.6913 6.8309 6.8309 6.8309 6.8309 7.5088 7.5088 7.5088 7.5088 8.2765 8.2765 8.2765 8.2765 8.5307 8.5307 8.5307 8.5307 8.8072 8.8072 8.8072 8.8072 10.5697 10.5697 10.5697 10.5697 11.7173 11.7173 11.7173 11.7173 12.2663 12.2663 12.2663 12.2663 12.3772 12.3772 12.3772 12.3772 12.7779 12.7779 12.7779 12.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 9009 PWs) bands (ev): -31.1784 -31.1784 -31.1743 -31.1743 -31.1711 -31.1710 -31.1696 -31.1696 -12.4679 -12.4665 -12.4614 -12.4591 -12.4506 -12.4493 -12.4319 -12.4318 -12.1134 -12.1082 -12.1028 -12.1026 -12.0848 -12.0821 -12.0815 -12.0777 -12.0760 -12.0642 -12.0581 -12.0538 -12.0472 -12.0392 -12.0363 -12.0346 0.2653 0.2687 0.8964 0.9125 1.3743 1.3792 1.6805 1.6866 4.1433 4.2042 4.2088 4.2967 4.3725 4.3739 4.4216 4.4599 4.5793 4.7773 4.8886 4.9406 4.9984 5.1658 5.2918 5.3195 5.4346 5.4790 5.5063 5.5259 5.6360 5.6497 5.6526 5.8686 5.9763 6.0750 6.1475 6.3301 6.3328 6.4179 6.5139 6.5434 6.5592 6.5757 6.7621 6.7642 6.8276 6.8957 6.9224 6.9616 7.1722 7.2685 7.4270 7.4332 7.8560 7.9245 8.1060 8.1853 8.2395 8.3177 9.1115 9.1959 9.3318 9.5756 9.6385 9.8118 9.8604 9.8717 10.1970 10.2980 10.9348 11.0409 11.3593 11.4036 11.4817 11.6361 12.0097 12.0334 12.1540 12.2046 12.7623 12.8013 12.9540 12.9695 13.1101 13.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5970 0.0399 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 8986 PWs) bands (ev): -31.1761 -31.1761 -31.1760 -31.1760 -31.1706 -31.1706 -31.1705 -31.1705 -12.4641 -12.4641 -12.4619 -12.4619 -12.4434 -12.4434 -12.4415 -12.4415 -12.1092 -12.1092 -12.1010 -12.1010 -12.0865 -12.0865 -12.0787 -12.0787 -12.0721 -12.0721 -12.0559 -12.0559 -12.0428 -12.0428 -12.0347 -12.0347 0.6221 0.6221 0.6315 0.6315 1.4663 1.4663 1.4790 1.4790 4.2281 4.2281 4.3179 4.3179 4.3684 4.3684 4.5964 4.5964 4.6626 4.6626 4.9660 4.9660 5.0567 5.0567 5.1928 5.1928 5.3758 5.3758 5.5094 5.5094 5.5828 5.5828 5.7875 5.7875 6.0358 6.0358 6.1387 6.1387 6.2840 6.2840 6.4156 6.4156 6.6115 6.6115 6.7035 6.7035 6.8454 6.8454 6.9480 6.9480 7.1332 7.1332 7.3569 7.3569 7.8040 7.8040 7.8555 7.8555 8.8468 8.8468 8.9335 8.9335 9.5395 9.5395 9.7358 9.7358 10.3870 10.3870 10.5031 10.5031 11.1125 11.1125 11.2150 11.2150 11.9653 11.9653 12.0504 12.0504 12.5288 12.5288 12.5794 12.5795 12.9621 12.9621 12.9969 12.9969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 8980 PWs) bands (ev): -31.1752 -31.1752 -31.1752 -31.1752 -31.1714 -31.1714 -31.1714 -31.1714 -12.4603 -12.4603 -12.4592 -12.4592 -12.4472 -12.4472 -12.4459 -12.4459 -12.1052 -12.1052 -12.0995 -12.0995 -12.0924 -12.0924 -12.0806 -12.0806 -12.0689 -12.0689 -12.0578 -12.0578 -12.0399 -12.0399 -12.0360 -12.0360 0.7647 0.7647 0.7727 0.7727 1.3156 1.3156 1.3217 1.3217 4.2954 4.2954 4.3502 4.3502 4.5000 4.5000 4.5423 4.5423 4.8663 4.8663 4.9152 4.9152 5.1096 5.1096 5.1389 5.1389 5.3521 5.3521 5.4264 5.4264 5.6290 5.6290 5.7458 5.7458 5.9318 5.9318 5.9624 5.9624 6.2472 6.2472 6.2657 6.2657 6.5836 6.5836 6.7123 6.7123 6.7262 6.7262 6.8673 6.8673 7.1748 7.1748 7.3426 7.3426 7.4611 7.4611 7.6093 7.6093 9.4285 9.4285 9.5053 9.5053 9.6742 9.6742 9.6980 9.6980 10.6084 10.6084 10.6087 10.6087 11.2936 11.2936 11.4074 11.4074 12.0861 12.0861 12.1467 12.1467 12.4064 12.4064 12.4244 12.4244 12.8582 12.8582 12.8747 12.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 9008 PWs) bands (ev): -31.1733 -31.1733 -31.1733 -31.1733 -31.1733 -31.1733 -31.1733 -31.1733 -12.4545 -12.4545 -12.4545 -12.4545 -12.4545 -12.4545 -12.4510 -12.4510 -12.1084 -12.1084 -12.0916 -12.0916 -12.0916 -12.0916 -12.0916 -12.0916 -12.0526 -12.0526 -12.0526 -12.0526 -12.0526 -12.0526 -12.0394 -12.0394 1.0277 1.0277 1.0488 1.0488 1.0488 1.0488 1.0488 1.0488 4.3974 4.3974 4.5293 4.5293 4.5293 4.5293 4.5293 4.5293 5.0496 5.0496 5.0910 5.0910 5.0910 5.0910 5.0910 5.0910 5.4197 5.4197 5.4197 5.4197 5.4197 5.4197 5.5803 5.5803 5.8826 5.8826 5.9639 5.9639 5.9639 5.9639 5.9639 5.9639 6.5411 6.5411 6.7171 6.7171 6.7171 6.7171 6.7171 6.7171 7.1592 7.1592 7.1592 7.1592 7.1592 7.1592 7.4350 7.4350 10.3075 10.3075 10.3075 10.3075 10.3075 10.3075 10.7401 10.7401 10.7946 10.7946 10.8463 10.8463 10.8463 10.8463 10.8463 10.8463 11.7921 11.7921 11.9616 11.9617 11.9617 11.9617 11.9617 11.9617 12.9762 12.9764 13.0424 13.0424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8958 PWs) bands (ev): -31.1767 -31.1767 -31.1767 -31.1767 -31.1699 -31.1699 -31.1699 -31.1699 -12.4663 -12.4663 -12.4640 -12.4640 -12.4401 -12.4401 -12.4386 -12.4386 -12.1126 -12.1126 -12.0983 -12.0983 -12.0893 -12.0893 -12.0760 -12.0760 -12.0680 -12.0680 -12.0598 -12.0598 -12.0419 -12.0419 -12.0350 -12.0350 0.5217 0.5217 0.5271 0.5271 1.5820 1.5820 1.5943 1.5943 4.1182 4.1182 4.2201 4.2201 4.3514 4.3514 4.5406 4.5406 4.6620 4.6620 4.9688 4.9688 5.0899 5.0899 5.1928 5.1928 5.3421 5.3421 5.5292 5.5292 5.6144 5.6144 5.8810 5.8810 6.1299 6.1299 6.2646 6.2646 6.3472 6.3472 6.4914 6.4914 6.6284 6.6284 6.7323 6.7323 6.9173 6.9173 6.9885 6.9885 7.3328 7.3328 7.5187 7.5187 7.9912 7.9912 8.1022 8.1022 8.5480 8.5480 8.7057 8.7057 9.0158 9.0158 9.1478 9.1478 10.3047 10.3047 10.3653 10.3653 11.3343 11.3343 11.4395 11.4395 11.6147 11.6147 11.7019 11.7019 12.6180 12.6180 12.6468 12.6468 12.9576 12.9576 12.9982 12.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8171 ev ! total energy = -607.51042509 Ry Harris-Foulkes estimate = -607.51042510 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.07150709 Ry hartree contribution = 103.63409470 Ry xc contribution = -168.37734796 Ry ewald contribution = -447.69547539 Ry smearing contrib. (-TS) = -0.00018936 Ry convergence has been achieved in 10 iterations Writing output data file CaSiPt.save init_run : 5.58s CPU 6.89s WALL ( 1 calls) electrons : 161.37s CPU 171.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.29s CPU 5.05s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 142.72s CPU 150.48s WALL ( 11 calls) sum_band : 14.83s CPU 15.96s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.20s WALL ( 11 calls) newd : 3.18s CPU 3.63s WALL ( 11 calls) mix_rho : 0.17s CPU 0.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 253 calls) cegterg : 139.07s CPU 146.71s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.92s WALL ( 121 calls) addusdens : 1.76s CPU 2.25s WALL ( 11 calls) Called by *egterg: h_psi : 79.72s CPU 84.56s WALL ( 832 calls) s_psi : 7.67s CPU 7.85s WALL ( 832 calls) g_psi : 0.06s CPU 0.06s WALL ( 700 calls) cdiaghg : 38.20s CPU 39.22s WALL ( 810 calls) cegterg:over : 7.79s CPU 8.37s WALL ( 700 calls) cegterg:upda : 1.85s CPU 2.02s WALL ( 700 calls) cegterg:last : 0.94s CPU 0.97s WALL ( 142 calls) Called by h_psi: h_psi:vloc : 68.13s CPU 71.82s WALL ( 832 calls) h_psi:vnl : 11.58s CPU 12.69s WALL ( 832 calls) add_vuspsi : 5.77s CPU 6.10s WALL ( 832 calls) General routines calbec : 7.29s CPU 8.26s WALL ( 953 calls) fft : 0.75s CPU 0.86s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 76.91s CPU 79.45s WALL ( 217100 calls) interpolate : 0.23s CPU 0.25s WALL ( 88 calls) Parallel routines fft_scatter : 74.57s CPU 67.59s WALL ( 217523 calls) PWSCF : 2m52.73s CPU 3m 9.24s WALL This run was terminated on: 12: 6: 2 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=