Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:39 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 72 processors 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 k-point group (pool) 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 54 22 6 3346 915 134 Max 55 23 7 3356 943 139 Sum 3891 1653 461 241427 66909 9777 bravais-lattice index = 14 lattice parameter (alat) = 8.3318 a.u. unit-cell volume = 1586.5412 (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)= 8.331802 celldm(2)= 1.625992 celldm(3)= 1.687004 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 1.625992 0.000000 ) a(3) = ( 0.000000 0.000000 1.687004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.615009 -0.000000 ) b(3) = ( 0.000000 0.000000 0.592767 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8129961 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8435019 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8129961 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8435019 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8129961 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8435019 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8129961 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8435019 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1975890), wk = 0.0444444 k( 3) = ( 0.0000000 0.2050030 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2050030 0.1975890), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1975890), wk = 0.0888889 k( 7) = ( 0.2000000 0.2050030 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2050030 0.1975890), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1975890), wk = 0.0888889 k( 11) = ( 0.4000000 0.2050030 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2050030 0.1975890), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 241427 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 66909 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 240, 116) NL pseudopotentials 0.60 Mb ( 120, 328) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3356) G-vector shells 0.01 Mb ( 1705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 240, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 95.97708, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.3 total cpu time spent up to now is 21.4 secs total energy = -608.37353607 Ry Harris-Foulkes estimate = -609.11147232 Ry estimated scf accuracy < 0.97997514 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.8 total cpu time spent up to now is 29.4 secs total energy = -608.46010794 Ry Harris-Foulkes estimate = -609.68711242 Ry estimated scf accuracy < 3.03058502 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.8 total cpu time spent up to now is 34.8 secs total energy = -608.87553007 Ry Harris-Foulkes estimate = -608.89141370 Ry estimated scf accuracy < 0.03510422 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 ethr = 3.66E-05, avg # of iterations = 8.0 total cpu time spent up to now is 43.7 secs total energy = -608.92706111 Ry Harris-Foulkes estimate = -608.93522520 Ry estimated scf accuracy < 0.02816379 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.93E-05, avg # of iterations = 6.5 total cpu time spent up to now is 49.4 secs total energy = -608.92626408 Ry Harris-Foulkes estimate = -608.92861503 Ry estimated scf accuracy < 0.00677876 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-06, avg # of iterations = 9.4 total cpu time spent up to now is 59.3 secs total energy = -608.92811033 Ry Harris-Foulkes estimate = -608.92815820 Ry estimated scf accuracy < 0.00016283 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 4.8 total cpu time spent up to now is 66.1 secs total energy = -608.92817586 Ry Harris-Foulkes estimate = -608.92820076 Ry estimated scf accuracy < 0.00005589 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 3.2 total cpu time spent up to now is 71.4 secs total energy = -608.92818793 Ry Harris-Foulkes estimate = -608.92818957 Ry estimated scf accuracy < 0.00000348 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 4.8 total cpu time spent up to now is 78.6 secs total energy = -608.92818940 Ry Harris-Foulkes estimate = -608.92818947 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.8 total cpu time spent up to now is 85.0 secs total energy = -608.92818947 Ry Harris-Foulkes estimate = -608.92818950 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8323 PWs) bands (ev): -29.6972 -29.6972 -29.6854 -29.6854 -29.6819 -29.6819 -29.6710 -29.6710 -11.0509 -11.0509 -11.0334 -11.0334 -11.0151 -11.0151 -10.9646 -10.9646 -10.7004 -10.7004 -10.6982 -10.6982 -10.6666 -10.6666 -10.6519 -10.6519 -10.6056 -10.6056 -10.5911 -10.5911 -10.5662 -10.5662 -10.5642 -10.5642 0.2425 0.2425 1.4962 1.4962 1.7902 1.7902 2.1248 2.1248 5.5023 5.5023 5.7560 5.7560 5.9073 5.9073 5.9702 5.9702 6.2797 6.2797 6.3280 6.3280 6.4190 6.4190 6.5515 6.5515 6.8438 6.8438 6.9057 6.9057 6.9644 6.9644 7.0355 7.0355 7.1415 7.1415 7.4587 7.4587 7.5832 7.5832 7.8291 7.8291 7.8382 7.8382 7.9425 7.9425 8.1193 8.1193 8.3179 8.3179 8.4235 8.4235 8.5773 8.5773 8.5968 8.5968 9.7541 9.7541 10.1079 10.1079 10.1674 10.1674 10.3877 10.3877 11.2277 11.2277 11.8674 11.8674 12.3357 12.3357 12.7570 12.7571 12.8467 12.8467 12.8674 12.8674 13.5275 13.5275 13.5797 13.5797 14.0076 14.0076 14.1598 14.1604 14.2674 14.2676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 ( 8336 PWs) bands (ev): -29.6952 -29.6952 -29.6903 -29.6903 -29.6772 -29.6772 -29.6727 -29.6727 -11.0473 -11.0473 -11.0396 -11.0396 -11.0000 -11.0000 -10.9757 -10.9757 -10.6966 -10.6966 -10.6941 -10.6941 -10.6660 -10.6660 -10.6565 -10.6565 -10.6055 -10.6055 -10.5974 -10.5974 -10.5659 -10.5659 -10.5649 -10.5649 0.4923 0.4923 1.0901 1.0901 1.8942 1.8942 2.0854 2.0854 5.6763 5.6763 5.8269 5.8269 5.8623 5.8623 5.9555 5.9555 6.2468 6.2468 6.2785 6.2785 6.3700 6.3700 6.4957 6.4957 6.7472 6.7472 6.8572 6.8572 6.9236 6.9236 7.0519 7.0519 7.2154 7.2154 7.3748 7.3748 7.6183 7.6183 7.6876 7.6876 7.8409 7.8409 7.9087 7.9087 8.2379 8.2379 8.3041 8.3041 8.3531 8.3531 8.9172 8.9172 9.2720 9.2720 9.5758 9.5758 10.2968 10.2968 10.6076 10.6076 10.9363 10.9363 10.9823 10.9823 11.2220 11.2220 11.5273 11.5273 12.1592 12.1592 12.4339 12.4339 12.9153 12.9153 13.0112 13.0112 13.7211 13.7211 13.8316 13.8316 13.9845 13.9846 14.0054 14.0054 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 0.9998 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2050-0.0000 ( 8357 PWs) bands (ev): -29.6943 -29.6943 -29.6884 -29.6884 -29.6792 -29.6792 -29.6737 -29.6737 -11.0450 -11.0450 -11.0371 -11.0371 -10.9992 -10.9992 -10.9748 -10.9748 -10.6959 -10.6959 -10.6941 -10.6941 -10.6447 -10.6447 -10.6422 -10.6422 -10.6037 -10.6037 -10.6015 -10.6015 -10.5893 -10.5893 -10.5835 -10.5835 0.4920 0.4920 1.0749 1.0749 1.9781 1.9781 2.1084 2.1084 5.3968 5.3968 5.6166 5.6166 5.8529 5.8529 5.9264 5.9264 6.1970 6.1970 6.2623 6.2623 6.4889 6.4889 6.5188 6.5188 6.6162 6.6162 6.7449 6.7449 6.9858 6.9858 7.0138 7.0138 7.3466 7.3466 7.4996 7.4996 7.7303 7.7303 7.7993 7.7993 7.8932 7.8932 7.9586 7.9586 8.2108 8.2108 8.3481 8.3481 8.3707 8.3707 8.4592 8.4592 9.3731 9.3731 9.8277 9.8277 10.0292 10.0292 10.4428 10.4428 11.0071 11.0071 11.8734 11.8734 12.0811 12.0811 12.1022 12.1022 12.3817 12.3817 12.6470 12.6470 12.7593 12.7593 13.0200 13.0200 13.1938 13.1938 13.3544 13.3544 13.8617 13.8617 14.1337 14.1338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2050 0.1976 ( 8325 PWs) bands (ev): -29.6930 -29.6930 -29.6901 -29.6901 -29.6775 -29.6775 -29.6749 -29.6749 -11.0411 -11.0411 -11.0366 -11.0366 -10.9946 -10.9946 -10.9819 -10.9819 -10.6915 -10.6915 -10.6908 -10.6908 -10.6461 -10.6461 -10.6437 -10.6437 -10.6076 -10.6076 -10.6065 -10.6065 -10.5865 -10.5865 -10.5845 -10.5845 0.6914 0.6914 1.0325 1.0325 1.8246 1.8246 1.9758 1.9758 5.5419 5.5419 5.6258 5.6258 5.8317 5.8317 5.8562 5.8562 6.1877 6.1877 6.2956 6.2956 6.3769 6.3769 6.4468 6.4468 6.6744 6.6744 6.7391 6.7391 6.9510 6.9510 6.9775 6.9775 7.4266 7.4266 7.5140 7.5140 7.7033 7.7033 7.7523 7.7523 7.9202 7.9202 7.9987 7.9987 8.2270 8.2270 8.3127 8.3127 8.6999 8.6999 9.1028 9.1028 9.3362 9.3362 9.8359 9.8359 10.3359 10.3359 10.5107 10.5107 10.6973 10.6973 10.8086 10.8086 11.6867 11.6867 12.0284 12.0284 12.2500 12.2500 12.6077 12.6077 12.6715 12.6715 13.0623 13.0623 13.2152 13.2152 13.5840 13.5840 13.8988 13.8988 13.9598 13.9598 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 0.8972 0.8972 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 8358 PWs) bands (ev): -29.6953 -29.6953 -29.6837 -29.6837 -29.6829 -29.6829 -29.6721 -29.6721 -11.0489 -11.0489 -11.0304 -11.0304 -11.0194 -11.0194 -10.9759 -10.9759 -10.7056 -10.7056 -10.6956 -10.6956 -10.6596 -10.6596 -10.6569 -10.6569 -10.6140 -10.6140 -10.6067 -10.6067 -10.5649 -10.5649 -10.5638 -10.5638 0.5249 0.5249 1.6477 1.6477 1.8827 1.8827 2.1320 2.1320 5.6570 5.6570 5.7465 5.7465 5.7804 5.7804 5.9632 5.9632 6.2621 6.2621 6.3059 6.3059 6.4535 6.4535 6.6331 6.6331 6.8618 6.8618 6.9143 6.9143 6.9876 6.9876 7.0800 7.0800 7.1950 7.1950 7.5037 7.5037 7.5889 7.5889 7.7815 7.7815 7.8481 7.8481 8.0260 8.0260 8.1179 8.1179 8.2433 8.2433 8.4007 8.4007 8.5326 8.5326 8.7898 8.7898 9.2077 9.2077 9.6641 9.6641 10.0631 10.0631 10.1208 10.1208 10.6439 10.6439 11.0101 11.0101 11.3766 11.3766 12.3260 12.3260 12.5143 12.5143 13.1987 13.1987 13.2361 13.2361 13.7813 13.7813 14.1406 14.1406 14.1808 14.1809 14.2157 14.2158 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1976 ( 8369 PWs) bands (ev): -29.6936 -29.6936 -29.6891 -29.6891 -29.6777 -29.6777 -29.6736 -29.6736 -11.0458 -11.0458 -11.0381 -11.0381 -11.0056 -11.0056 -10.9855 -10.9855 -10.7000 -10.7000 -10.6949 -10.6949 -10.6617 -10.6617 -10.6603 -10.6603 -10.6134 -10.6134 -10.6086 -10.6086 -10.5646 -10.5646 -10.5640 -10.5640 0.7518 0.7518 1.2873 1.2873 1.9658 1.9658 2.1134 2.1134 5.7017 5.7017 5.7873 5.7873 5.8650 5.8650 5.9208 5.9208 6.2774 6.2774 6.3077 6.3077 6.3670 6.3670 6.5817 6.5817 6.7403 6.7403 6.8584 6.8584 6.9584 6.9584 7.0903 7.0903 7.1710 7.1710 7.5250 7.5250 7.6126 7.6126 7.7321 7.7321 7.7904 7.7904 7.9629 7.9629 8.1309 8.1309 8.2904 8.2904 8.6121 8.6121 8.8918 8.8918 9.1089 9.1089 9.2809 9.2809 9.6870 9.6870 9.7769 9.7769 10.3885 10.3885 10.6736 10.6736 10.8266 10.8266 11.2666 11.2666 11.9194 11.9194 12.0926 12.0926 13.2211 13.2211 13.4134 13.4134 13.5076 13.5076 13.9016 13.9016 14.0531 14.0532 14.2929 14.2930 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 0.9803 0.9803 0.0007 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 k = 0.2000 0.2050-0.0000 ( 8358 PWs) bands (ev): -29.6924 -29.6924 -29.6866 -29.6866 -29.6802 -29.6802 -29.6748 -29.6748 -11.0428 -11.0428 -11.0339 -11.0339 -11.0055 -11.0055 -10.9845 -10.9845 -10.6984 -10.6984 -10.6896 -10.6896 -10.6522 -10.6522 -10.6405 -10.6405 -10.6170 -10.6170 -10.6066 -10.6066 -10.5901 -10.5901 -10.5829 -10.5829 0.7490 0.7490 1.2672 1.2672 2.0509 2.0509 2.1379 2.1379 5.5009 5.5009 5.5513 5.5513 5.7730 5.7730 5.9493 5.9493 6.2160 6.2160 6.3136 6.3136 6.4158 6.4158 6.5530 6.5530 6.6980 6.6980 6.8002 6.8002 6.9967 6.9967 7.1190 7.1190 7.2914 7.2914 7.5392 7.5392 7.6270 7.6270 7.8485 7.8485 7.9293 7.9293 8.0842 8.0842 8.1362 8.1362 8.1969 8.1969 8.3455 8.3455 8.6392 8.6392 9.2436 9.2436 9.5175 9.5175 9.6465 9.6465 10.3035 10.3035 10.4413 10.4413 10.8970 10.8970 11.2363 11.2363 11.4275 11.4275 12.0801 12.0801 12.4407 12.4407 12.8524 12.8524 13.0168 13.0168 13.3365 13.3365 13.5748 13.5748 13.7745 13.7745 14.0150 14.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2050 0.1976 ( 8351 PWs) bands (ev): -29.6912 -29.6912 -29.6885 -29.6885 -29.6784 -29.6784 -29.6758 -29.6758 -11.0397 -11.0397 -11.0349 -11.0349 -11.0015 -11.0015 -10.9906 -10.9906 -10.6940 -10.6940 -10.6896 -10.6896 -10.6502 -10.6502 -10.6454 -10.6454 -10.6155 -10.6155 -10.6122 -10.6122 -10.5865 -10.5865 -10.5840 -10.5840 0.9268 0.9268 1.2271 1.2271 1.9221 1.9221 2.0399 2.0399 5.5365 5.5365 5.5587 5.5587 5.7658 5.7658 5.8630 5.8630 6.2589 6.2589 6.3033 6.3033 6.4286 6.4286 6.5053 6.5053 6.7390 6.7390 6.7919 6.7919 7.0213 7.0213 7.0850 7.0850 7.2731 7.2731 7.5249 7.5249 7.6712 7.6712 7.8491 7.8491 7.9177 7.9177 8.0579 8.0579 8.2228 8.2228 8.3118 8.3118 8.5685 8.5685 8.7585 8.7585 9.1551 9.1551 9.5405 9.5405 9.9849 9.9849 10.1153 10.1153 10.2590 10.2590 10.6208 10.6208 11.0773 11.0773 11.5766 11.5766 11.8345 11.8345 12.5741 12.5741 12.8108 12.8108 12.9651 12.9651 13.4362 13.4362 13.4939 13.4939 13.9694 13.9694 14.1985 14.1985 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8380 PWs) bands (ev): -29.6907 -29.6907 -29.6860 -29.6860 -29.6796 -29.6796 -29.6752 -29.6752 -11.0423 -11.0423 -11.0308 -11.0308 -11.0204 -11.0204 -11.0005 -11.0005 -10.7060 -10.7060 -10.6946 -10.6946 -10.6606 -10.6606 -10.6461 -10.6461 -10.6349 -10.6349 -10.6301 -10.6301 -10.5648 -10.5648 -10.5639 -10.5639 1.2307 1.2307 1.9016 1.9016 1.9508 1.9508 2.0320 2.0320 5.3715 5.3715 5.4752 5.4752 5.9219 5.9219 6.0716 6.0716 6.3307 6.3307 6.3479 6.3479 6.6401 6.6401 6.8186 6.8186 6.8516 6.8516 6.9926 6.9926 7.0455 7.0455 7.2330 7.2330 7.3950 7.3950 7.4874 7.4874 7.6494 7.6494 7.7986 7.7986 7.8995 7.8995 7.9160 7.9160 7.9751 7.9751 8.1754 8.1754 8.2762 8.2762 8.5705 8.5705 8.8248 8.8248 8.9975 8.9975 9.0871 9.0871 9.5614 9.5614 9.7858 9.7858 9.9167 9.9167 10.2547 10.2547 10.8287 10.8287 10.9380 10.9380 11.5749 11.5749 13.3407 13.3407 13.3874 13.3874 13.5500 13.5500 14.0216 14.0216 14.3757 14.3757 14.4946 14.4946 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1976 ( 8368 PWs) bands (ev): -29.6898 -29.6898 -29.6875 -29.6875 -29.6781 -29.6781 -29.6760 -29.6760 -11.0406 -11.0406 -11.0353 -11.0353 -11.0154 -11.0154 -11.0059 -11.0059 -10.7000 -10.7000 -10.6932 -10.6932 -10.6676 -10.6676 -10.6618 -10.6618 -10.6249 -10.6249 -10.6228 -10.6228 -10.5641 -10.5641 -10.5632 -10.5632 1.3774 1.3774 1.6910 1.6910 2.0145 2.0145 2.0332 2.0332 5.2935 5.2935 5.3568 5.3568 6.0591 6.0591 6.1435 6.1435 6.2700 6.2700 6.4091 6.4091 6.6673 6.6673 6.7643 6.7643 6.8041 6.8041 6.9144 6.9144 7.0732 7.0732 7.1613 7.1613 7.3064 7.3064 7.4432 7.4432 7.6052 7.6052 7.7281 7.7281 7.9209 7.9209 8.0656 8.0656 8.1137 8.1137 8.2180 8.2180 8.3542 8.3542 8.5022 8.5022 8.7021 8.7021 8.8618 8.8618 9.2165 9.2165 9.7224 9.7224 9.9209 9.9209 10.0446 10.0446 10.4252 10.4252 10.8411 10.8411 11.1474 11.1474 11.3890 11.3890 13.0327 13.0327 13.1121 13.1121 13.6420 13.6420 13.8835 13.8835 14.3936 14.3936 14.4996 14.4997 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2050-0.0000 ( 8364 PWs) bands (ev): -29.6879 -29.6879 -29.6833 -29.6833 -29.6824 -29.6824 -29.6779 -29.6779 -11.0351 -11.0351 -11.0250 -11.0250 -11.0201 -11.0201 -11.0060 -11.0060 -10.6937 -10.6937 -10.6798 -10.6798 -10.6683 -10.6683 -10.6491 -10.6491 -10.6272 -10.6272 -10.6187 -10.6187 -10.5881 -10.5881 -10.5853 -10.5853 1.3847 1.3847 1.7191 1.7191 1.9726 1.9726 2.0648 2.0648 5.4120 5.4120 5.5002 5.5002 5.5867 5.5867 5.8374 5.8374 6.4314 6.4314 6.4869 6.4869 6.5609 6.5609 6.6588 6.6588 6.8230 6.8230 6.9561 6.9561 7.0821 7.0821 7.1529 7.1529 7.3453 7.3453 7.4782 7.4782 7.7082 7.7082 7.8541 7.8541 7.9058 7.9058 8.0272 8.0272 8.0789 8.0789 8.2545 8.2545 8.3504 8.3504 8.6312 8.6312 8.7326 8.7326 8.9716 8.9716 9.2339 9.2339 9.5937 9.5937 9.9591 9.9591 10.2663 10.2663 10.7009 10.7009 10.9069 10.9069 11.0538 11.0538 11.7081 11.7081 12.8717 12.8717 12.9340 12.9340 13.2214 13.2214 13.3006 13.3007 14.5233 14.5233 14.7567 14.7569 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 0.8699 0.8699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2050 0.1976 ( 8367 PWs) bands (ev): -29.6872 -29.6872 -29.6853 -29.6853 -29.6803 -29.6803 -29.6785 -29.6785 -11.0339 -11.0339 -11.0295 -11.0295 -11.0160 -11.0160 -11.0096 -11.0096 -10.6913 -10.6913 -10.6857 -10.6857 -10.6627 -10.6627 -10.6557 -10.6557 -10.6220 -10.6220 -10.6193 -10.6193 -10.5858 -10.5858 -10.5847 -10.5847 1.4912 1.4912 1.6734 1.6734 1.9643 1.9643 2.0201 2.0201 5.3602 5.3602 5.4034 5.4034 5.6825 5.6825 5.8247 5.8247 6.3848 6.3848 6.4480 6.4480 6.6113 6.6113 6.6664 6.6664 6.8874 6.8874 6.9511 6.9511 7.0214 7.0214 7.0948 7.0948 7.2995 7.2995 7.5039 7.5039 7.6551 7.6551 7.8164 7.8164 8.0116 8.0116 8.0447 8.0447 8.1387 8.1387 8.2624 8.2624 8.3265 8.3265 8.4509 8.4509 8.5551 8.5551 8.7696 8.7696 9.5749 9.5749 9.9994 9.9994 10.1848 10.1848 10.4629 10.4629 10.5309 10.5309 10.8297 10.8297 11.3820 11.3820 11.7278 11.7278 12.8762 12.8762 13.0029 13.0029 13.1672 13.1672 13.2706 13.2706 14.4162 14.4163 14.4735 14.4737 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 10.7268 ev ! total energy = -608.92818948 Ry Harris-Foulkes estimate = -608.92818948 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70.91868518 Ry hartree contribution = 96.33198478 Ry xc contribution = -170.41718391 Ry ewald contribution = -463.92415112 Ry smearing contrib. (-TS) = -0.00015406 Ry convergence has been achieved in 11 iterations Writing output data file CaGePt.save init_run : 2.37s CPU 2.55s WALL ( 1 calls) electrons : 82.29s CPU 83.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.92s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.49s CPU 72.31s WALL ( 12 calls) sum_band : 8.86s CPU 8.96s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 1.79s CPU 1.85s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 300 calls) cegterg : 70.01s CPU 70.70s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.45s WALL ( 144 calls) addusdens : 1.24s CPU 1.25s WALL ( 12 calls) Called by *egterg: h_psi : 35.15s CPU 35.78s WALL ( 922 calls) s_psi : 4.02s CPU 4.03s WALL ( 922 calls) g_psi : 0.04s CPU 0.05s WALL ( 766 calls) cdiaghg : 25.31s CPU 25.30s WALL ( 898 calls) cegterg:over : 3.01s CPU 3.01s WALL ( 766 calls) cegterg:upda : 1.98s CPU 2.03s WALL ( 766 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 156 calls) cdiaghg:chol : 1.15s CPU 1.17s WALL ( 898 calls) cdiaghg:inve : 0.92s CPU 0.89s WALL ( 898 calls) cdiaghg:para : 1.84s CPU 1.81s WALL ( 1796 calls) Called by h_psi: h_psi:vloc : 27.80s CPU 28.39s WALL ( 922 calls) h_psi:vnl : 7.28s CPU 7.30s WALL ( 922 calls) add_vuspsi : 3.84s CPU 3.81s WALL ( 922 calls) General routines calbec : 4.52s CPU 4.60s WALL ( 1066 calls) fft : 0.27s CPU 0.28s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 30.43s CPU 31.01s WALL ( 242312 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 22.18s CPU 22.36s WALL ( 242774 calls) PWSCF : 1m29.45s CPU 1m33.79s WALL This run was terminated on: 5:48:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=