Program PWSCF v.5.4.0 starts on 21Mar2017 at 14:41:57 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 28 8 3596 987 150 Max 69 29 9 3601 1005 155 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: /users/gautes/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: /users/gautes/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: /users/gautes/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 0.46 Mb ( 258, 116) NL pseudopotentials 0.80 Mb ( 129, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3598) G-vector shells 0.01 Mb ( 908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 258, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) 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 8.9 secs per-process dynamical memory: 11.1 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 = 6.67E-04, avg # of iterations = 4.9 total cpu time spent up to now is 33.3 secs total energy = -607.10867202 Ry Harris-Foulkes estimate = -607.68985617 Ry estimated scf accuracy < 0.83429410 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 4.1 total cpu time spent up to now is 45.1 secs total energy = -607.16019324 Ry Harris-Foulkes estimate = -607.96522622 Ry estimated scf accuracy < 1.83934643 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 2.5 total cpu time spent up to now is 53.9 secs total energy = -607.47864433 Ry Harris-Foulkes estimate = -607.48160839 Ry estimated scf accuracy < 0.00925311 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 9.64E-06, avg # of iterations = 16.5 total cpu time spent up to now is 77.0 secs total energy = -607.50924990 Ry Harris-Foulkes estimate = -607.51385075 Ry estimated scf accuracy < 0.01322220 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 5.0 total cpu time spent up to now is 86.9 secs total energy = -607.50988383 Ry Harris-Foulkes estimate = -607.51044043 Ry estimated scf accuracy < 0.00151448 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.6 total cpu time spent up to now is 101.8 secs total energy = -607.51040001 Ry Harris-Foulkes estimate = -607.51043426 Ry estimated scf accuracy < 0.00009780 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.5 secs total energy = -607.51042220 Ry Harris-Foulkes estimate = -607.51042279 Ry estimated scf accuracy < 0.00000167 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 5.0 total cpu time spent up to now is 124.7 secs total energy = -607.51042504 Ry Harris-Foulkes estimate = -607.51042513 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 4.0 total cpu time spent up to now is 134.9 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 = 1.79E-11, avg # of iterations = 4.1 total cpu time spent up to now is 146.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -31.1818 -31.1818 -31.1706 -31.1706 -31.1706 -31.1706 -31.1706 -31.1706 -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 12.9971 13.0246 13.0246 13.1359 13.1373 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 -31.1735 -31.1735 -31.1702 -31.1702 -31.1693 -31.1692 -12.4691 -12.4670 -12.4650 -12.4637 -12.4516 -12.4512 -12.4218 -12.4218 -12.1170 -12.1092 -12.1036 -12.1018 -12.0974 -12.0807 -12.0783 -12.0744 -12.0717 -12.0596 -12.0563 -12.0541 -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 -12.4665 -12.4665 -12.4361 -12.4361 -12.4359 -12.4359 -12.1159 -12.1159 -12.1025 -12.1025 -12.0878 -12.0878 -12.0698 -12.0698 -12.0616 -12.0616 -12.0564 -12.0564 -12.0442 -12.0442 -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 6.9157 6.9157 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 11.4450 11.4451 12.6974 12.6974 12.7124 12.7124 13.1094 13.1094 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): -31.1794 -31.1794 -31.1741 -31.1741 -31.1706 -31.1706 -31.1692 -31.1692 -12.4692 -12.4675 -12.4629 -12.4615 -12.4498 -12.4496 -12.4272 -12.4270 -12.1145 -12.1127 -12.1024 -12.0955 -12.0947 -12.0855 -12.0794 -12.0735 -12.0725 -12.0624 -12.0536 -12.0533 -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 6.2381 6.3311 6.3723 6.4605 6.5245 6.5606 6.6421 6.6625 6.7331 6.7900 6.8454 6.8843 7.0148 7.0626 7.2251 7.3423 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 -31.1700 -31.1700 -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 -12.0681 -12.0681 -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 6.3644 6.3644 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 13.0929 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 -12.1021 -12.1021 -12.1021 -12.1021 -12.0865 -12.0865 -12.0865 -12.0865 -12.0675 -12.0675 -12.0675 -12.0675 -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 -31.1711 -31.1696 -31.1696 -12.4679 -12.4665 -12.4614 -12.4591 -12.4506 -12.4493 -12.4319 -12.4318 -12.1134 -12.1083 -12.1028 -12.1026 -12.0848 -12.0821 -12.0815 -12.0777 -12.0760 -12.0642 -12.0582 -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 4.1434 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 5.3196 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 -31.1761 -31.1761 -31.1706 -31.1706 -31.1706 -31.1706 -12.4641 -12.4641 -12.4619 -12.4619 -12.4434 -12.4434 -12.4416 -12.4416 -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 6.1388 6.1388 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 -12.4473 -12.4473 -12.4459 -12.4459 -12.1052 -12.1052 -12.0995 -12.0995 -12.0924 -12.0924 -12.0806 -12.0806 -12.0689 -12.0689 -12.0579 -12.0579 -12.0400 -12.0400 -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 5.7459 5.7459 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 -12.4546 -12.4546 -12.4546 -12.4546 -12.4546 -12.4546 -12.4511 -12.4511 -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 11.9617 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 -31.1700 -31.1700 -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 -12.0599 -12.0599 -12.0420 -12.0420 -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 < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.07147622 Ry hartree contribution = 103.63404709 Ry xc contribution = -168.37733121 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 : 9.30s CPU 5.55s WALL ( 1 calls) electrons : 190.37s CPU 137.70s WALL ( 1 calls) Called by init_run: wfcinit : 7.38s CPU 4.45s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 151.85s CPU 117.04s WALL ( 11 calls) sum_band : 30.07s CPU 16.05s WALL ( 11 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 11 calls) v_h : 0.09s CPU 0.04s WALL ( 11 calls) v_xc : 0.45s CPU 0.23s WALL ( 11 calls) newd : 7.96s CPU 4.26s WALL ( 11 calls) mix_rho : 0.36s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.14s WALL ( 253 calls) cegterg : 147.81s CPU 114.91s WALL ( 121 calls) Called by sum_band: sum_band:bec : 5.73s CPU 2.91s WALL ( 121 calls) addusdens : 3.15s CPU 1.89s WALL ( 11 calls) Called by *egterg: h_psi : 96.18s CPU 65.75s WALL ( 828 calls) s_psi : 7.62s CPU 5.58s WALL ( 828 calls) g_psi : 0.04s CPU 0.05s WALL ( 696 calls) cdiaghg : 39.88s CPU 38.23s WALL ( 806 calls) cegterg:over : 3.85s CPU 3.89s WALL ( 696 calls) cegterg:upda : 3.15s CPU 2.60s WALL ( 696 calls) cegterg:last : 0.96s CPU 0.94s WALL ( 142 calls) cdiaghg:chol : 1.35s CPU 1.36s WALL ( 806 calls) cdiaghg:inve : 1.10s CPU 1.04s WALL ( 806 calls) cdiaghg:para : 2.62s CPU 2.59s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 81.90s CPU 55.32s WALL ( 828 calls) h_psi:vnl : 14.14s CPU 10.35s WALL ( 828 calls) add_vuspsi : 7.97s CPU 5.72s WALL ( 828 calls) General routines calbec : 9.12s CPU 6.14s WALL ( 949 calls) fft : 1.28s CPU 0.68s WALL ( 335 calls) ffts : 0.14s CPU 0.07s WALL ( 88 calls) fftw : 95.48s CPU 61.95s WALL ( 217932 calls) interpolate : 0.34s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 68.80s CPU 46.19s WALL ( 218355 calls) PWSCF : 3m26.74s CPU 2m34.49s WALL This run was terminated on: 14:44:32 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=