Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:35 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 49 13 7863 2239 323 Max 114 50 14 7868 2260 332 Sum 4083 1777 489 283097 80997 11757 bravais-lattice index = 14 lattice parameter (alat) = 8.6814 a.u. unit-cell volume = 1921.0139 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 8.681401 celldm(2)= 1.606879 celldm(3)= 1.827166 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 1.606879 0.000000 ) a(3) = ( 0.000000 0.000000 1.827166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.622325 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547296 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0.8034393 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9135829 ) 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 ) ( 0.8034393 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9135829 ) 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 ) ( 0.8034393 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9135829 ) 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 ) ( 0.8034393 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9135829 ) 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 0.1824319), wk = 0.0444444 k( 3) = ( 0.0000000 0.2074415 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2074415 0.1824319), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1824319), wk = 0.0888889 k( 7) = ( 0.2000000 0.2074415 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2074415 0.1824319), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1824319), wk = 0.0888889 k( 11) = ( 0.4000000 0.2074415 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2074415 0.1824319), 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: 283097 G-vectors FFT dimensions: ( 60, 96, 108) Smooth grid: 80997 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 588, 164) NL pseudopotentials 1.83 Mb ( 294, 408) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7866) G-vector shells 0.03 Mb ( 3919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.89 Mb ( 588, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 135.96842, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 6.6 total cpu time spent up to now is 38.9 secs total energy = -1201.44188055 Ry Harris-Foulkes estimate = -1202.17109114 Ry estimated scf accuracy < 0.96432882 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 5.2 total cpu time spent up to now is 55.3 secs total energy = -1201.66950396 Ry Harris-Foulkes estimate = -1202.43451348 Ry estimated scf accuracy < 1.59594108 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.2 secs total energy = -1201.92095075 Ry Harris-Foulkes estimate = -1201.93005275 Ry estimated scf accuracy < 0.01956491 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.44E-05, avg # of iterations = 8.3 total cpu time spent up to now is 86.7 secs total energy = -1201.95432126 Ry Harris-Foulkes estimate = -1201.95889036 Ry estimated scf accuracy < 0.01337579 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 2.8 total cpu time spent up to now is 95.3 secs total energy = -1201.95386209 Ry Harris-Foulkes estimate = -1201.95512718 Ry estimated scf accuracy < 0.00321762 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 6.8 total cpu time spent up to now is 113.8 secs total energy = -1201.95488306 Ry Harris-Foulkes estimate = -1201.95493239 Ry estimated scf accuracy < 0.00014209 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.2 total cpu time spent up to now is 124.0 secs total energy = -1201.95488830 Ry Harris-Foulkes estimate = -1201.95491855 Ry estimated scf accuracy < 0.00005091 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 4.8 total cpu time spent up to now is 136.0 secs total energy = -1201.95490526 Ry Harris-Foulkes estimate = -1201.95490918 Ry estimated scf accuracy < 0.00000747 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 4.0 total cpu time spent up to now is 147.6 secs total energy = -1201.95490706 Ry Harris-Foulkes estimate = -1201.95490709 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 5.0 total cpu time spent up to now is 164.7 secs total energy = -1201.95490723 Ry Harris-Foulkes estimate = -1201.95490728 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 2.9 total cpu time spent up to now is 174.0 secs total energy = -1201.95490723 Ry Harris-Foulkes estimate = -1201.95490724 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.8 total cpu time spent up to now is 186.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10151 PWs) bands (ev): -30.4082 -30.4082 -30.4028 -30.4028 -30.4019 -30.4019 -30.3968 -30.3968 -11.7042 -11.7042 -11.6853 -11.6853 -11.6848 -11.6848 -11.6575 -11.6575 -11.3496 -11.3496 -11.3327 -11.3327 -11.3311 -11.3311 -11.3019 -11.3019 -11.2937 -11.2937 -11.2773 -11.2773 -11.2642 -11.2642 -11.2581 -11.2581 -4.0558 -4.0558 -4.0484 -4.0484 -4.0401 -4.0401 -4.0385 -4.0385 -4.0340 -4.0340 -4.0297 -4.0297 -4.0215 -4.0215 -4.0146 -4.0146 -3.2516 -3.2516 -3.2317 -3.2317 -3.2249 -3.2249 -3.2221 -3.2221 -3.1917 -3.1917 -3.1843 -3.1843 -3.1772 -3.1772 -3.1648 -3.1648 -3.1630 -3.1630 -3.1592 -3.1592 -3.1313 -3.1313 -3.1298 -3.1298 2.2616 2.2616 3.5553 3.5553 4.1142 4.1142 4.6076 4.6076 5.0858 5.0858 5.1466 5.1466 5.2337 5.2337 5.3054 5.3054 5.3431 5.3431 5.4976 5.4976 5.5505 5.5505 5.8078 5.8078 6.0693 6.0693 6.3107 6.3107 6.4105 6.4105 6.4515 6.4515 6.6456 6.6456 6.7582 6.7582 6.7658 6.7658 6.8111 6.8111 6.8983 6.8983 6.9176 6.9176 6.9765 6.9765 7.2389 7.2389 7.6317 7.6317 7.8004 7.8004 8.2763 8.2763 9.5652 9.5652 10.0411 10.0411 10.4952 10.4952 11.1357 11.1357 11.2263 11.2263 11.6648 11.6648 12.0725 12.0725 12.2050 12.2050 12.7103 12.7103 12.8353 12.8353 13.2580 13.2580 13.3874 13.3874 13.4920 13.4920 13.6277 13.6277 13.7648 13.7649 13.8436 13.8436 14.0159 14.0159 14.1582 14.1582 14.5525 14.5531 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1824 ( 10114 PWs) bands (ev): -30.4074 -30.4074 -30.4052 -30.4052 -30.3995 -30.3995 -30.3975 -30.3975 -11.7019 -11.7019 -11.6953 -11.6953 -11.6726 -11.6726 -11.6618 -11.6618 -11.3470 -11.3470 -11.3407 -11.3407 -11.3212 -11.3212 -11.3096 -11.3096 -11.2878 -11.2878 -11.2807 -11.2807 -11.2623 -11.2623 -11.2594 -11.2594 -4.0544 -4.0544 -4.0507 -4.0507 -4.0390 -4.0390 -4.0374 -4.0374 -4.0313 -4.0313 -4.0281 -4.0281 -4.0222 -4.0222 -4.0187 -4.0187 -3.2475 -3.2475 -3.2383 -3.2383 -3.2222 -3.2222 -3.2211 -3.2211 -3.1898 -3.1898 -3.1859 -3.1859 -3.1757 -3.1757 -3.1690 -3.1690 -3.1607 -3.1607 -3.1580 -3.1580 -3.1318 -3.1318 -3.1308 -3.1308 2.4973 2.4973 3.1040 3.1040 4.2508 4.2508 4.5107 4.5107 5.1466 5.1466 5.1607 5.1607 5.1954 5.1954 5.2784 5.2784 5.3186 5.3186 5.3601 5.3601 5.7759 5.7759 5.8454 5.8454 6.1214 6.1214 6.3548 6.3548 6.4024 6.4024 6.4463 6.4463 6.6415 6.6415 6.7174 6.7174 6.7488 6.7488 6.7639 6.7639 6.8039 6.8039 6.8638 6.8638 7.0525 7.0525 7.1924 7.1924 7.5329 7.5329 8.4068 8.4068 8.6639 8.6639 9.2671 9.2671 10.0833 10.0833 10.7288 10.7288 11.1016 11.1016 11.1907 11.1907 11.2479 11.2479 11.5874 11.5874 12.3143 12.3143 12.4209 12.4209 12.6804 12.6804 12.7517 12.7517 13.2787 13.2787 13.4431 13.4431 13.5979 13.5979 13.6811 13.6811 13.7469 13.7469 13.9776 13.9776 14.3165 14.3165 14.4449 14.4450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2074-0.0000 ( 10130 PWs) bands (ev): -30.4066 -30.4066 -30.4034 -30.4034 -30.4013 -30.4013 -30.3983 -30.3983 -11.6988 -11.6988 -11.6893 -11.6893 -11.6774 -11.6774 -11.6638 -11.6638 -11.3420 -11.3420 -11.3349 -11.3349 -11.3184 -11.3184 -11.3045 -11.3045 -11.2912 -11.2912 -11.2801 -11.2801 -11.2731 -11.2731 -11.2673 -11.2673 -4.0548 -4.0548 -4.0517 -4.0517 -4.0379 -4.0379 -4.0376 -4.0376 -4.0318 -4.0318 -4.0297 -4.0297 -4.0210 -4.0210 -4.0171 -4.0171 -3.2474 -3.2474 -3.2379 -3.2379 -3.2230 -3.2230 -3.2218 -3.2218 -3.1909 -3.1909 -3.1868 -3.1868 -3.1748 -3.1748 -3.1679 -3.1679 -3.1590 -3.1590 -3.1575 -3.1575 -3.1316 -3.1316 -3.1308 -3.1308 2.5389 2.5389 3.1833 3.1833 4.2862 4.2862 4.5598 4.5598 5.0995 5.0995 5.1271 5.1271 5.2166 5.2166 5.2708 5.2708 5.2993 5.2993 5.3974 5.3974 5.6920 5.6920 5.8824 5.8824 5.8861 5.8861 6.3182 6.3182 6.3251 6.3251 6.3964 6.3964 6.6162 6.6162 6.6791 6.6791 6.7657 6.7657 6.8455 6.8455 6.8498 6.8498 6.8659 6.8659 6.9691 6.9691 7.1409 7.1409 7.2879 7.2879 7.4370 7.4370 9.4142 9.4142 10.4148 10.4148 10.6140 10.6140 10.6633 10.6633 11.2335 11.2335 11.6648 11.6648 12.0522 12.0522 12.1038 12.1038 12.2565 12.2565 12.3533 12.3533 12.5243 12.5243 12.6893 12.6893 12.8912 12.8912 12.9643 12.9643 13.1923 13.1923 13.3554 13.3554 13.5281 13.5281 13.7470 13.7470 14.2540 14.2540 14.3413 14.3414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2074 0.1824 ( 10138 PWs) bands (ev): -30.4060 -30.4060 -30.4046 -30.4046 -30.4001 -30.4001 -30.3988 -30.3988 -11.6970 -11.6970 -11.6926 -11.6926 -11.6731 -11.6731 -11.6666 -11.6666 -11.3403 -11.3403 -11.3368 -11.3368 -11.3151 -11.3151 -11.3083 -11.3083 -11.2889 -11.2889 -11.2838 -11.2838 -11.2706 -11.2706 -11.2681 -11.2681 -4.0534 -4.0534 -4.0515 -4.0515 -4.0388 -4.0388 -4.0379 -4.0379 -4.0299 -4.0299 -4.0280 -4.0280 -4.0220 -4.0220 -4.0199 -4.0199 -3.2447 -3.2447 -3.2399 -3.2399 -3.2227 -3.2227 -3.2218 -3.2218 -3.1898 -3.1898 -3.1877 -3.1877 -3.1730 -3.1730 -3.1693 -3.1693 -3.1595 -3.1595 -3.1583 -3.1583 -3.1318 -3.1318 -3.1313 -3.1313 2.7331 2.7331 3.1018 3.1018 4.1420 4.1420 4.3671 4.3671 5.1372 5.1372 5.1476 5.1476 5.1798 5.1798 5.2402 5.2402 5.3246 5.3246 5.3845 5.3845 5.4705 5.4705 5.5640 5.5640 6.2646 6.2646 6.3452 6.3452 6.3858 6.3858 6.4240 6.4240 6.6344 6.6344 6.6715 6.6715 6.7150 6.7150 6.7332 6.7332 6.8252 6.8252 6.9011 6.9011 6.9577 6.9577 7.0633 7.0633 7.8505 7.8505 8.5147 8.5147 9.2131 9.2131 9.8786 9.8786 10.3448 10.3448 10.6147 10.6147 10.7616 10.7616 10.8771 10.8771 11.8312 11.8312 12.1049 12.1049 12.2502 12.2502 12.4717 12.4717 12.5271 12.5271 12.5886 12.5886 13.0779 13.0779 13.1831 13.1831 13.4590 13.4590 13.5347 13.5347 13.7743 13.7743 14.2548 14.2548 14.3247 14.3248 14.4323 14.4323 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8724 0.8724 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10107 PWs) bands (ev): -30.4074 -30.4074 -30.4031 -30.4031 -30.4012 -30.4012 -30.3971 -30.3971 -11.7031 -11.7031 -11.6878 -11.6878 -11.6837 -11.6837 -11.6617 -11.6617 -11.3476 -11.3476 -11.3393 -11.3393 -11.3242 -11.3242 -11.3075 -11.3075 -11.2941 -11.2941 -11.2843 -11.2843 -11.2642 -11.2642 -11.2603 -11.2603 -4.0539 -4.0539 -4.0476 -4.0476 -4.0415 -4.0415 -4.0376 -4.0376 -4.0314 -4.0314 -4.0289 -4.0289 -4.0208 -4.0208 -4.0160 -4.0160 -3.2460 -3.2460 -3.2296 -3.2296 -3.2213 -3.2213 -3.2163 -3.2163 -3.1909 -3.1909 -3.1883 -3.1883 -3.1822 -3.1822 -3.1763 -3.1763 -3.1539 -3.1539 -3.1522 -3.1522 -3.1375 -3.1375 -3.1352 -3.1352 2.5622 2.5622 3.7599 3.7599 4.2278 4.2278 4.5782 4.5782 5.1111 5.1111 5.2054 5.2054 5.2291 5.2291 5.3482 5.3482 5.3694 5.3694 5.4494 5.4494 5.6727 5.6727 5.8736 5.8736 6.1771 6.1771 6.3275 6.3275 6.4357 6.4357 6.5031 6.5031 6.6638 6.6638 6.7372 6.7372 6.7633 6.7633 6.7939 6.7939 6.8361 6.8361 6.9379 6.9379 6.9764 6.9764 7.2165 7.2165 7.7819 7.7819 7.8997 7.8997 8.5530 8.5530 8.9428 8.9428 9.3645 9.3645 9.8128 9.8128 10.4229 10.4229 10.7114 10.7114 10.8556 10.8556 11.7272 11.7272 12.0721 12.0721 12.4726 12.4726 12.7020 12.7020 12.7742 12.7742 13.2834 13.2834 13.4496 13.4496 13.5558 13.5558 13.9006 13.9006 14.0163 14.0163 14.0292 14.0292 14.3155 14.3156 14.5971 14.5980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1824 ( 10125 PWs) bands (ev): -30.4067 -30.4067 -30.4049 -30.4049 -30.3995 -30.3995 -30.3977 -30.3977 -11.7011 -11.7011 -11.6952 -11.6952 -11.6747 -11.6747 -11.6655 -11.6655 -11.3457 -11.3457 -11.3415 -11.3415 -11.3207 -11.3207 -11.3129 -11.3129 -11.2909 -11.2909 -11.2855 -11.2855 -11.2634 -11.2634 -11.2611 -11.2611 -4.0527 -4.0527 -4.0489 -4.0489 -4.0418 -4.0418 -4.0364 -4.0364 -4.0301 -4.0301 -4.0273 -4.0273 -4.0211 -4.0211 -4.0196 -4.0196 -3.2423 -3.2423 -3.2339 -3.2339 -3.2198 -3.2198 -3.2171 -3.2171 -3.1898 -3.1898 -3.1881 -3.1881 -3.1814 -3.1814 -3.1776 -3.1776 -3.1568 -3.1568 -3.1490 -3.1490 -3.1390 -3.1390 -3.1349 -3.1349 2.7834 2.7834 3.3466 3.3466 4.3304 4.3304 4.5220 4.5220 5.1637 5.1637 5.2201 5.2201 5.2339 5.2339 5.3052 5.3052 5.3488 5.3488 5.3774 5.3774 5.7859 5.7859 5.8673 5.8673 6.2462 6.2462 6.3730 6.3730 6.4558 6.4558 6.4973 6.4973 6.6344 6.6344 6.6808 6.6808 6.7463 6.7463 6.7814 6.7814 6.8257 6.8257 6.8626 6.8626 7.0164 7.0164 7.1483 7.1483 7.7235 7.7235 8.4682 8.4682 8.7283 8.7283 9.0063 9.0063 9.4471 9.4471 9.5380 9.5380 10.4125 10.4125 10.5540 10.5540 10.9640 10.9640 11.4293 11.4293 11.8106 11.8106 12.1849 12.1849 12.5983 12.5983 13.0254 13.0254 13.1112 13.1112 13.4390 13.4390 13.6024 13.6024 13.8528 13.8528 14.0548 14.0548 14.1285 14.1285 14.4893 14.4893 14.6634 14.6635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2074-0.0000 ( 10141 PWs) bands (ev): -30.4059 -30.4059 -30.4028 -30.4028 -30.4016 -30.4016 -30.3986 -30.3986 -11.6978 -11.6978 -11.6883 -11.6883 -11.6804 -11.6804 -11.6676 -11.6676 -11.3401 -11.3401 -11.3356 -11.3356 -11.3183 -11.3183 -11.3102 -11.3102 -11.2912 -11.2912 -11.2845 -11.2845 -11.2747 -11.2747 -11.2703 -11.2703 -4.0525 -4.0525 -4.0495 -4.0495 -4.0415 -4.0415 -4.0355 -4.0355 -4.0312 -4.0312 -4.0284 -4.0284 -4.0213 -4.0213 -4.0172 -4.0172 -3.2425 -3.2425 -3.2332 -3.2332 -3.2208 -3.2208 -3.2162 -3.2162 -3.1912 -3.1912 -3.1877 -3.1877 -3.1817 -3.1817 -3.1764 -3.1764 -3.1541 -3.1541 -3.1500 -3.1500 -3.1406 -3.1406 -3.1344 -3.1344 2.8210 2.8210 3.4125 3.4125 4.3885 4.3885 4.6317 4.6317 5.1131 5.1131 5.1702 5.1702 5.2272 5.2272 5.3198 5.3198 5.3417 5.3417 5.4057 5.4057 5.5758 5.5758 5.9167 5.9167 6.0646 6.0646 6.2864 6.2864 6.3519 6.3519 6.4681 6.4681 6.6378 6.6378 6.7126 6.7126 6.7243 6.7243 6.7560 6.7560 6.8897 6.8897 6.9297 6.9297 6.9927 6.9927 7.0890 7.0890 7.4370 7.4370 7.6000 7.6000 9.1683 9.1683 9.4680 9.4680 9.8513 9.8513 10.3448 10.3448 10.5884 10.5884 10.8710 10.8710 11.1986 11.1986 11.3452 11.3452 11.8525 11.8525 12.2726 12.2726 12.7106 12.7106 12.7616 12.7616 12.8086 12.8086 13.2977 13.2977 13.4576 13.4576 13.9306 13.9306 14.1615 14.1615 14.2266 14.2266 14.2756 14.2756 14.3302 14.3302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2074 0.1824 ( 10121 PWs) bands (ev): -30.4054 -30.4054 -30.4041 -30.4041 -30.4003 -30.4003 -30.3991 -30.3991 -11.6961 -11.6961 -11.6919 -11.6919 -11.6759 -11.6759 -11.6701 -11.6701 -11.3390 -11.3390 -11.3367 -11.3367 -11.3163 -11.3163 -11.3121 -11.3121 -11.2906 -11.2906 -11.2863 -11.2863 -11.2732 -11.2732 -11.2706 -11.2706 -4.0514 -4.0514 -4.0494 -4.0494 -4.0410 -4.0410 -4.0375 -4.0375 -4.0282 -4.0282 -4.0272 -4.0272 -4.0221 -4.0221 -4.0199 -4.0199 -3.2400 -3.2400 -3.2352 -3.2352 -3.2195 -3.2195 -3.2171 -3.2171 -3.1901 -3.1901 -3.1882 -3.1882 -3.1807 -3.1807 -3.1780 -3.1780 -3.1543 -3.1543 -3.1500 -3.1500 -3.1395 -3.1395 -3.1358 -3.1358 2.9996 2.9996 3.3347 3.3347 4.2815 4.2815 4.4613 4.4613 5.1420 5.1420 5.1918 5.1918 5.2164 5.2164 5.2992 5.2992 5.3372 5.3372 5.3755 5.3755 5.5118 5.5118 5.6420 5.6420 6.2439 6.2439 6.3197 6.3197 6.4248 6.4248 6.4851 6.4851 6.6357 6.6357 6.6707 6.6707 6.7206 6.7206 6.7653 6.7653 6.8614 6.8614 6.9209 6.9209 6.9833 6.9833 7.0804 7.0804 7.8291 7.8291 8.3448 8.3448 8.8831 8.8831 9.3261 9.3261 9.9773 9.9773 10.1353 10.1353 10.1985 10.1985 10.6866 10.6866 10.9640 10.9640 11.4799 11.4799 11.9392 11.9392 12.3224 12.3224 12.6258 12.6258 12.7642 12.7642 12.8501 12.8501 13.2921 13.2921 13.5473 13.5473 13.8065 13.8065 14.1882 14.1882 14.2768 14.2769 14.3409 14.3410 14.5137 14.5140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10104 PWs) bands (ev): -30.4058 -30.4058 -30.4041 -30.4041 -30.3997 -30.3997 -30.3981 -30.3981 -11.6997 -11.6997 -11.6938 -11.6938 -11.6796 -11.6796 -11.6713 -11.6713 -11.3444 -11.3444 -11.3430 -11.3430 -11.3187 -11.3187 -11.3147 -11.3147 -11.2979 -11.2979 -11.2955 -11.2955 -11.2647 -11.2647 -11.2634 -11.2634 -4.0488 -4.0488 -4.0441 -4.0441 -4.0437 -4.0437 -4.0386 -4.0386 -4.0302 -4.0302 -4.0273 -4.0273 -4.0204 -4.0204 -4.0184 -4.0184 -3.2301 -3.2301 -3.2196 -3.2196 -3.2108 -3.2108 -3.2099 -3.2099 -3.2018 -3.2018 -3.1989 -3.1989 -3.1889 -3.1889 -3.1867 -3.1867 -3.1491 -3.1491 -3.1465 -3.1465 -3.1437 -3.1437 -3.1406 -3.1406 3.3622 3.3622 4.1295 4.1295 4.2979 4.2979 4.3918 4.3918 5.1555 5.1555 5.1991 5.1991 5.3019 5.3019 5.3867 5.3867 5.4149 5.4149 5.4487 5.4487 5.7784 5.7784 6.0211 6.0211 6.2415 6.2415 6.3186 6.3186 6.5724 6.5724 6.6669 6.6669 6.7019 6.7019 6.7513 6.7513 6.8056 6.8056 6.8375 6.8375 6.8846 6.8846 6.9331 6.9331 7.0098 7.0098 7.1357 7.1357 7.7301 7.7301 7.8814 7.8814 8.0634 8.0634 8.5029 8.5029 8.9620 8.9620 9.3091 9.3091 9.8045 9.8045 10.0500 10.0500 10.3623 10.3623 10.7234 10.7234 11.1032 11.1032 11.5863 11.5863 12.4813 12.4813 12.8632 12.8632 12.9870 12.9870 13.4733 13.4733 13.7453 13.7453 14.0997 14.0997 14.1769 14.1769 14.3079 14.3079 14.3497 14.3497 14.5225 14.5225 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1824 ( 10089 PWs) bands (ev): -30.4054 -30.4054 -30.4046 -30.4046 -30.3992 -30.3992 -30.3985 -30.3985 -11.6985 -11.6985 -11.6957 -11.6957 -11.6772 -11.6772 -11.6732 -11.6732 -11.3431 -11.3431 -11.3422 -11.3422 -11.3205 -11.3205 -11.3181 -11.3181 -11.2963 -11.2963 -11.2936 -11.2936 -11.2646 -11.2646 -11.2635 -11.2635 -4.0482 -4.0482 -4.0448 -4.0448 -4.0435 -4.0435 -4.0386 -4.0386 -4.0281 -4.0281 -4.0255 -4.0255 -4.0216 -4.0216 -4.0207 -4.0207 -3.2277 -3.2277 -3.2217 -3.2217 -3.2112 -3.2112 -3.2082 -3.2082 -3.2038 -3.2038 -3.1982 -3.1982 -3.1894 -3.1894 -3.1856 -3.1856 -3.1503 -3.1503 -3.1478 -3.1478 -3.1418 -3.1418 -3.1400 -3.1400 3.5083 3.5083 3.8542 3.8542 4.3738 4.3738 4.4076 4.4076 5.2077 5.2077 5.2344 5.2344 5.3252 5.3252 5.3706 5.3706 5.3960 5.3960 5.5155 5.5155 5.7553 5.7553 5.9724 5.9724 6.1748 6.1748 6.2285 6.2285 6.6274 6.6274 6.6375 6.6375 6.6983 6.6983 6.7459 6.7459 6.7851 6.7851 6.8461 6.8461 6.8884 6.8884 6.9310 6.9310 6.9826 6.9826 7.1189 7.1189 7.5879 7.5879 7.7070 7.7070 8.2954 8.2954 8.7929 8.7929 8.8883 8.8883 9.5838 9.5838 9.7362 9.7362 9.8895 9.8895 10.7281 10.7281 11.0753 11.0753 11.1616 11.1616 11.4542 11.4542 12.1254 12.1254 12.4200 12.4200 13.1272 13.1272 13.4231 13.4231 13.5294 13.5294 13.9188 13.9188 14.2976 14.2976 14.3106 14.3106 14.5027 14.5027 14.5320 14.5320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2074-0.0000 ( 10098 PWs) bands (ev): -30.4043 -30.4043 -30.4026 -30.4026 -30.4012 -30.4012 -30.3996 -30.3996 -11.6941 -11.6941 -11.6877 -11.6877 -11.6839 -11.6839 -11.6763 -11.6763 -11.3359 -11.3359 -11.3350 -11.3350 -11.3205 -11.3205 -11.3185 -11.3185 -11.2936 -11.2936 -11.2911 -11.2911 -11.2762 -11.2762 -11.2744 -11.2744 -4.0472 -4.0472 -4.0448 -4.0448 -4.0429 -4.0429 -4.0392 -4.0392 -4.0281 -4.0281 -4.0259 -4.0259 -4.0221 -4.0221 -4.0198 -4.0198 -3.2281 -3.2281 -3.2206 -3.2206 -3.2109 -3.2109 -3.2090 -3.2090 -3.2003 -3.2003 -3.1992 -3.1992 -3.1878 -3.1878 -3.1866 -3.1866 -3.1508 -3.1508 -3.1470 -3.1470 -3.1450 -3.1450 -3.1401 -3.1401 3.5622 3.5622 3.9811 3.9811 4.2871 4.2871 4.5054 4.5054 5.1691 5.1691 5.2185 5.2185 5.2543 5.2543 5.3531 5.3531 5.4023 5.4023 5.4667 5.4667 5.5906 5.5906 5.9971 5.9971 6.1566 6.1566 6.3376 6.3376 6.4205 6.4205 6.5175 6.5175 6.7018 6.7018 6.7478 6.7478 6.7847 6.7847 6.8423 6.8423 6.8974 6.8974 6.9614 6.9614 7.0324 7.0324 7.0706 7.0706 7.5762 7.5762 7.8821 7.8821 8.3012 8.3012 8.5287 8.5287 8.9093 8.9093 9.5326 9.5326 9.6888 9.6888 10.2490 10.2490 10.5188 10.5188 11.2663 11.2663 11.3008 11.3008 11.8896 11.8896 12.5900 12.5900 12.6809 12.6809 12.7238 12.7238 13.0758 13.0758 14.0281 14.0281 14.1880 14.1880 14.2391 14.2391 14.5469 14.5469 14.5930 14.5930 14.6748 14.6749 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2074 0.1824 ( 10120 PWs) bands (ev): -30.4040 -30.4040 -30.4032 -30.4032 -30.4006 -30.4006 -30.3999 -30.3999 -11.6931 -11.6931 -11.6904 -11.6904 -11.6810 -11.6810 -11.6777 -11.6777 -11.3360 -11.3360 -11.3355 -11.3355 -11.3199 -11.3199 -11.3186 -11.3186 -11.2939 -11.2939 -11.2915 -11.2915 -11.2756 -11.2756 -11.2743 -11.2743 -4.0470 -4.0470 -4.0451 -4.0451 -4.0425 -4.0425 -4.0395 -4.0395 -4.0266 -4.0266 -4.0252 -4.0252 -4.0229 -4.0229 -4.0215 -4.0215 -3.2263 -3.2263 -3.2222 -3.2222 -3.2099 -3.2099 -3.2080 -3.2080 -3.2025 -3.2025 -3.1993 -3.1993 -3.1886 -3.1886 -3.1866 -3.1866 -3.1491 -3.1491 -3.1476 -3.1476 -3.1437 -3.1437 -3.1415 -3.1415 3.6706 3.6706 3.8879 3.8879 4.3009 4.3009 4.4111 4.4111 5.2111 5.2111 5.2329 5.2329 5.2781 5.2781 5.3182 5.3182 5.4295 5.4295 5.5337 5.5337 5.6806 5.6806 5.9197 5.9197 6.1372 6.1372 6.2393 6.2393 6.4477 6.4477 6.4942 6.4942 6.7304 6.7304 6.7712 6.7712 6.8008 6.8008 6.8658 6.8658 6.9210 6.9210 6.9863 6.9863 7.0209 7.0209 7.0898 7.0898 7.3733 7.3733 7.6431 7.6431 7.9356 7.9356 8.3511 8.3511 9.3664 9.3664 10.0316 10.0316 10.1495 10.1495 10.3868 10.3868 10.7668 10.7668 11.1524 11.1524 11.5892 11.5892 11.8349 11.8349 12.2556 12.2556 12.4665 12.4665 12.7264 12.7264 12.7972 12.7972 13.8706 13.8706 13.9878 13.9878 14.1202 14.1202 14.2443 14.2443 14.4661 14.4662 14.5303 14.5303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7877 ev ! total energy = -1201.95490724 Ry Harris-Foulkes estimate = -1201.95490724 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -264.22701825 Ry hartree contribution = 232.77309408 Ry xc contribution = -360.54658190 Ry ewald contribution = -809.95413282 Ry smearing contrib. (-TS) = -0.00026835 Ry convergence has been achieved in 12 iterations Writing output data file CaInAu.save init_run : 3.88s CPU 4.31s WALL ( 1 calls) electrons : 171.28s CPU 177.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.11s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 149.36s CPU 151.14s WALL ( 13 calls) sum_band : 17.55s CPU 19.73s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.16s WALL ( 13 calls) newd : 4.27s CPU 6.95s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.35s WALL ( 324 calls) cegterg : 142.58s CPU 144.24s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.36s WALL ( 156 calls) addusdens : 3.88s CPU 5.98s WALL ( 13 calls) Called by *egterg: h_psi : 60.64s CPU 61.27s WALL ( 965 calls) s_psi : 12.05s CPU 12.02s WALL ( 965 calls) g_psi : 0.18s CPU 0.18s WALL ( 797 calls) cdiaghg : 50.78s CPU 51.46s WALL ( 941 calls) cegterg:over : 7.74s CPU 7.71s WALL ( 797 calls) cegterg:upda : 6.78s CPU 6.76s WALL ( 797 calls) cegterg:last : 3.19s CPU 3.19s WALL ( 179 calls) cdiaghg:chol : 3.34s CPU 3.41s WALL ( 941 calls) cdiaghg:inve : 2.63s CPU 2.67s WALL ( 941 calls) cdiaghg:para : 4.67s CPU 4.76s WALL ( 1882 calls) Called by h_psi: h_psi:vloc : 41.33s CPU 41.91s WALL ( 965 calls) h_psi:vnl : 19.04s CPU 19.07s WALL ( 965 calls) add_vuspsi : 10.22s CPU 10.22s WALL ( 965 calls) General routines calbec : 11.71s CPU 11.75s WALL ( 1121 calls) fft : 0.98s CPU 0.97s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 43.69s CPU 44.22s WALL ( 357008 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 17.18s CPU 17.13s WALL ( 357509 calls) PWSCF : 3m 0.80s CPU 3m10.64s WALL This run was terminated on: 20: 9:46 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=