Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:32 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 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 51 51 13 4517 4517 623 Max 52 52 14 4526 4526 634 Sum 3705 3705 1003 325407 325407 45515 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 2305.0391 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.426623 celldm(2)= 2.053435 celldm(3)= 2.740458 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 2.053435 0.000000 ) a(3) = ( 0.000000 0.000000 2.740458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.486989 -0.000000 ) b(3) = ( 0.000000 0.000000 0.364903 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1216342), wk = 0.0444444 k( 3) = ( 0.0000000 0.1623296 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1623296 0.1216342), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1216342), wk = 0.0888889 k( 7) = ( 0.2000000 0.1623296 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1623296 0.1216342), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1216342), wk = 0.0888889 k( 11) = ( 0.4000000 0.1623296 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1623296 0.1216342), wk = 0.0888889 k( 13) = ( 0.0000000 0.1623296 -0.1216342), wk = 0.0444444 k( 14) = ( -0.2000000 0.1623296 -0.1216342), wk = 0.0888889 k( 15) = ( -0.4000000 0.1623296 -0.1216342), wk = 0.0888889 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 = 0.0444444 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 = 0.0888889 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 = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 325407 G-vectors FFT dimensions: ( 48, 100, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.76 Mb ( 1154, 100) NL pseudopotentials 2.68 Mb ( 577, 304) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 4520) G-vector shells 0.02 Mb ( 2286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.04 Mb ( 1154, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.93 Mb ( 304, 2, 100) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 83.95654, renormalised to 84.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 75.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 6.9 total cpu time spent up to now is 41.0 secs total energy = -454.63654365 Ry Harris-Foulkes estimate = -454.67532342 Ry estimated scf accuracy < 0.13742767 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 5.2 total cpu time spent up to now is 55.4 secs total energy = -454.63886301 Ry Harris-Foulkes estimate = -454.66627851 Ry estimated scf accuracy < 0.04553095 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 4.9 total cpu time spent up to now is 70.5 secs total energy = -454.65182434 Ry Harris-Foulkes estimate = -454.66244231 Ry estimated scf accuracy < 0.02549360 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.1 total cpu time spent up to now is 81.8 secs total energy = -454.65651970 Ry Harris-Foulkes estimate = -454.65695044 Ry estimated scf accuracy < 0.00104611 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 8.2 total cpu time spent up to now is 102.3 secs total energy = -454.65693955 Ry Harris-Foulkes estimate = -454.65704407 Ry estimated scf accuracy < 0.00022532 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 4.8 total cpu time spent up to now is 116.6 secs total energy = -454.65693924 Ry Harris-Foulkes estimate = -454.65711318 Ry estimated scf accuracy < 0.00085703 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 3.5 total cpu time spent up to now is 129.1 secs total energy = -454.65702095 Ry Harris-Foulkes estimate = -454.65702246 Ry estimated scf accuracy < 0.00000346 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 5.3 total cpu time spent up to now is 148.2 secs total energy = -454.65702406 Ry Harris-Foulkes estimate = -454.65702751 Ry estimated scf accuracy < 0.00001124 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 4.8 total cpu time spent up to now is 162.1 secs total energy = -454.65702535 Ry Harris-Foulkes estimate = -454.65702591 Ry estimated scf accuracy < 0.00000207 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 173.5 secs total energy = -454.65702548 Ry Harris-Foulkes estimate = -454.65702559 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 4.1 total cpu time spent up to now is 189.0 secs total energy = -454.65702558 Ry Harris-Foulkes estimate = -454.65702560 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 2.1 total cpu time spent up to now is 200.4 secs total energy = -454.65702559 Ry Harris-Foulkes estimate = -454.65702559 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 3.1 total cpu time spent up to now is 213.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40623 PWs) bands (ev): -39.9940 -39.9940 -39.9940 -39.9940 -39.9901 -39.9901 -39.9901 -39.9901 -35.0528 -35.0528 -35.0524 -35.0524 -35.0504 -35.0504 -35.0501 -35.0501 -16.3369 -16.3369 -16.3327 -16.3327 -16.3283 -16.3283 -16.3217 -16.3217 -15.9903 -15.9903 -15.9844 -15.9844 -15.9787 -15.9787 -15.9695 -15.9695 -15.9098 -15.9098 -15.9088 -15.9088 -15.8966 -15.8966 -15.8956 -15.8956 -4.7375 -4.7375 -4.3718 -4.3718 -4.3428 -4.3428 -4.3055 -4.3055 -0.1957 -0.1957 -0.1677 -0.1677 0.3699 0.3699 0.4477 0.4477 1.9413 1.9413 3.0373 3.0373 3.6701 3.6701 3.8156 3.8156 3.9970 3.9970 4.1371 4.1371 4.5975 4.5975 4.6605 4.6605 4.6685 4.6685 4.8054 4.8054 4.9010 4.9010 6.1990 6.1990 6.3243 6.3243 6.5029 6.5029 6.9788 6.9788 7.1134 7.1134 7.3232 7.3232 7.3830 7.3830 7.4809 7.4809 7.4834 7.4834 7.9129 7.9129 8.1290 8.1290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1216 ( 40650 PWs) bands (ev): -39.9940 -39.9940 -39.9940 -39.9940 -39.9901 -39.9901 -39.9901 -39.9901 -35.0528 -35.0528 -35.0525 -35.0525 -35.0503 -35.0503 -35.0501 -35.0501 -16.3363 -16.3363 -16.3344 -16.3344 -16.3260 -16.3260 -16.3229 -16.3229 -15.9894 -15.9894 -15.9869 -15.9869 -15.9754 -15.9754 -15.9712 -15.9712 -15.9096 -15.9096 -15.9091 -15.9091 -15.8963 -15.8963 -15.8959 -15.8959 -4.6741 -4.6741 -4.5177 -4.5177 -4.2903 -4.2903 -4.2826 -4.2826 -0.0861 -0.0861 -0.0090 -0.0090 0.1988 0.1988 0.2912 0.2912 2.1559 2.1559 2.7304 2.7304 3.3636 3.3636 3.6427 3.6427 4.5896 4.5896 4.6011 4.6011 4.6324 4.6324 4.7383 4.7383 4.7497 4.7497 4.7812 4.7812 4.9348 4.9348 5.7667 5.7667 6.1601 6.1601 6.5158 6.5158 6.5950 6.5950 6.8901 6.8901 7.2378 7.2378 7.2761 7.2761 7.5856 7.5856 7.8588 7.8588 8.0622 8.0622 8.2794 8.2794 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 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 = 0.0000 0.1623-0.0000 ( 40607 PWs) bands (ev): -39.9940 -39.9940 -39.9940 -39.9940 -39.9901 -39.9901 -39.9901 -39.9901 -35.0527 -35.0527 -35.0525 -35.0525 -35.0504 -35.0504 -35.0501 -35.0501 -16.3359 -16.3359 -16.3338 -16.3338 -16.3267 -16.3267 -16.3233 -16.3233 -15.9888 -15.9888 -15.9859 -15.9859 -15.9764 -15.9764 -15.9718 -15.9718 -15.9095 -15.9095 -15.9090 -15.9090 -15.8963 -15.8963 -15.8959 -15.8959 -4.6452 -4.6452 -4.4504 -4.4504 -4.3364 -4.3364 -4.3305 -4.3305 -0.3426 -0.3426 -0.3198 -0.3198 0.5620 0.5620 0.5854 0.5854 2.2363 2.2363 2.8947 2.8947 3.3882 3.3882 3.7332 3.7332 4.2704 4.2704 4.5667 4.5667 4.5983 4.5983 4.6581 4.6581 4.7114 4.7114 4.7774 4.7774 4.9799 4.9799 5.3794 5.3794 5.7907 5.7907 6.0880 6.0880 6.9424 6.9424 6.9802 6.9802 7.4481 7.4481 7.5266 7.5266 7.8508 7.8508 8.1192 8.1192 8.2362 8.2362 8.4411 8.4411 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1623 0.1216 ( 40600 PWs) bands (ev): -39.9940 -39.9940 -39.9940 -39.9940 -39.9901 -39.9901 -39.9901 -39.9901 -35.0527 -35.0527 -35.0526 -35.0526 -35.0503 -35.0503 -35.0502 -35.0502 -16.3354 -16.3354 -16.3344 -16.3344 -16.3257 -16.3257 -16.3241 -16.3241 -15.9882 -15.9882 -15.9868 -15.9868 -15.9750 -15.9750 -15.9728 -15.9728 -15.9094 -15.9094 -15.9091 -15.9091 -15.8962 -15.8962 -15.8960 -15.8960 -4.5934 -4.5934 -4.4836 -4.4836 -4.3675 -4.3675 -4.3280 -4.3280 -0.2552 -0.2552 -0.2257 -0.2257 0.4326 0.4326 0.4667 0.4667 2.3539 2.3539 2.6899 2.6899 3.5029 3.5029 3.7284 3.7284 4.4833 4.4833 4.5643 4.5643 4.6262 4.6262 4.6669 4.6669 4.7265 4.7265 4.7612 4.7612 4.9934 4.9934 5.5689 5.5689 5.8604 5.8604 5.9680 5.9680 6.6608 6.6608 6.9450 6.9450 6.9821 6.9821 7.3539 7.3539 7.7148 7.7148 7.7671 7.7671 8.3549 8.3549 8.5160 8.5160 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 0.8174 0.8174 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 ( 40646 PWs) bands (ev): -39.9936 -39.9936 -39.9935 -39.9935 -39.9904 -39.9904 -39.9903 -39.9903 -35.0510 -35.0510 -35.0506 -35.0506 -35.0491 -35.0491 -35.0487 -35.0487 -16.3393 -16.3393 -16.3356 -16.3356 -16.3324 -16.3324 -16.3267 -16.3267 -15.9863 -15.9863 -15.9806 -15.9806 -15.9785 -15.9785 -15.9705 -15.9705 -15.9283 -15.9283 -15.9269 -15.9269 -15.9152 -15.9152 -15.9150 -15.9150 -4.3597 -4.3597 -4.0148 -4.0148 -3.9908 -3.9908 -3.9531 -3.9531 -0.2999 -0.2999 -0.2980 -0.2980 0.0673 0.0673 0.1613 0.1613 2.3407 2.3407 2.6050 2.6050 3.0196 3.0196 3.0349 3.0349 3.0870 3.0870 3.4337 3.4337 4.0967 4.0967 4.2269 4.2269 4.2805 4.2805 4.3326 4.3326 4.9743 4.9743 5.6553 5.6553 5.7741 5.7741 6.5909 6.5909 6.6245 6.6245 7.0249 7.0249 7.2534 7.2534 7.5216 7.5216 7.8921 7.8921 8.2727 8.2727 8.3300 8.3300 8.6590 8.6590 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 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 k = 0.2000-0.0000 0.1216 ( 40689 PWs) bands (ev): -39.9936 -39.9936 -39.9935 -39.9935 -39.9904 -39.9904 -39.9903 -39.9903 -35.0509 -35.0509 -35.0507 -35.0507 -35.0490 -35.0490 -35.0488 -35.0488 -16.3388 -16.3388 -16.3372 -16.3372 -16.3303 -16.3303 -16.3278 -16.3278 -15.9856 -15.9856 -15.9832 -15.9832 -15.9754 -15.9754 -15.9717 -15.9717 -15.9280 -15.9280 -15.9273 -15.9273 -15.9154 -15.9154 -15.9149 -15.9149 -4.3000 -4.3000 -4.1530 -4.1530 -3.9391 -3.9391 -3.9325 -3.9325 -0.2368 -0.2368 -0.1655 -0.1655 -0.0432 -0.0432 0.0524 0.0524 2.4851 2.4851 2.7616 2.7616 2.7952 2.7952 3.0765 3.0765 3.0921 3.0921 3.3785 3.3785 3.5946 3.5946 4.0372 4.0372 4.6969 4.6969 4.9189 4.9189 5.0723 5.0723 5.4555 5.4555 5.7504 5.7504 6.2216 6.2216 6.6660 6.6660 6.8241 6.8241 7.2593 7.2593 7.3556 7.3556 7.9304 7.9304 8.2394 8.2394 8.5733 8.5733 8.6875 8.6875 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 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 k = 0.2000 0.1623-0.0000 ( 40686 PWs) bands (ev): -39.9936 -39.9936 -39.9935 -39.9935 -39.9904 -39.9904 -39.9903 -39.9903 -35.0509 -35.0509 -35.0507 -35.0507 -35.0490 -35.0490 -35.0488 -35.0488 -16.3384 -16.3384 -16.3366 -16.3366 -16.3310 -16.3310 -16.3282 -16.3282 -15.9850 -15.9850 -15.9820 -15.9820 -15.9766 -15.9766 -15.9726 -15.9726 -15.9280 -15.9280 -15.9271 -15.9271 -15.9152 -15.9152 -15.9150 -15.9150 -4.2715 -4.2715 -4.0862 -4.0862 -3.9850 -3.9850 -3.9797 -3.9797 -0.3881 -0.3881 -0.3810 -0.3810 0.1711 0.1711 0.2104 0.2104 2.4903 2.4903 2.5280 2.5280 2.8764 2.8764 3.2916 3.2916 3.3400 3.3400 3.4069 3.4069 3.7369 3.7369 4.0470 4.0470 4.3301 4.3301 4.6393 4.6393 5.0936 5.0936 5.2614 5.2614 5.7821 5.7821 6.2739 6.2739 6.7137 6.7137 6.8861 6.8861 7.3166 7.3166 7.6167 7.6167 7.9990 7.9990 8.2454 8.2454 8.2971 8.2971 8.7488 8.7489 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1623 0.1216 ( 40681 PWs) bands (ev): -39.9936 -39.9936 -39.9935 -39.9935 -39.9904 -39.9904 -39.9903 -39.9903 -35.0509 -35.0509 -35.0507 -35.0507 -35.0489 -35.0489 -35.0488 -35.0488 -16.3381 -16.3381 -16.3372 -16.3372 -16.3302 -16.3302 -16.3288 -16.3288 -15.9845 -15.9845 -15.9830 -15.9830 -15.9754 -15.9754 -15.9733 -15.9733 -15.9278 -15.9278 -15.9274 -15.9274 -15.9152 -15.9152 -15.9150 -15.9150 -4.2226 -4.2226 -4.1178 -4.1178 -4.0143 -4.0143 -3.9764 -3.9764 -0.3259 -0.3259 -0.3040 -0.3040 0.0971 0.0971 0.1276 0.1276 2.5898 2.5898 2.6472 2.6472 2.8185 2.8185 3.0268 3.0268 3.2723 3.2723 3.3256 3.3256 3.9275 3.9275 4.0976 4.0976 4.5938 4.5938 4.6650 4.6650 5.0380 5.0380 5.3393 5.3393 5.7800 5.7800 5.9619 5.9619 6.5440 6.5440 6.6568 6.6568 7.4001 7.4001 7.5644 7.5644 7.9212 7.9212 8.1171 8.1171 8.5944 8.5944 9.0065 9.0065 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 0.9994 0.9994 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 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 ( 40744 PWs) bands (ev): -39.9924 -39.9924 -39.9924 -39.9924 -39.9912 -39.9912 -39.9912 -39.9912 -35.0478 -35.0478 -35.0474 -35.0474 -35.0471 -35.0471 -35.0467 -35.0467 -16.3444 -16.3444 -16.3418 -16.3418 -16.3412 -16.3412 -16.3380 -16.3380 -15.9844 -15.9844 -15.9832 -15.9832 -15.9795 -15.9795 -15.9780 -15.9780 -15.9484 -15.9484 -15.9466 -15.9466 -15.9417 -15.9417 -15.9398 -15.9398 -3.2592 -3.2592 -2.9626 -2.9626 -2.9555 -2.9555 -2.9240 -2.9240 -1.5974 -1.5974 -1.4021 -1.4021 -1.3641 -1.3641 -1.3333 -1.3333 2.4972 2.4972 2.4982 2.4982 3.0357 3.0357 3.1061 3.1061 3.4219 3.4219 3.5628 3.5628 3.6814 3.6814 4.1679 4.1679 4.2868 4.2868 4.3333 4.3333 4.7145 4.7145 4.8402 4.8402 5.0793 5.0793 5.2535 5.2535 5.8687 5.8687 5.9940 5.9940 6.7808 6.7808 7.1504 7.1504 7.2278 7.2278 7.9552 7.9552 8.1765 8.1765 8.6212 8.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7078 0.7078 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 k = 0.4000-0.0000 0.1216 ( 40702 PWs) bands (ev): -39.9924 -39.9924 -39.9924 -39.9924 -39.9912 -39.9912 -39.9912 -39.9912 -35.0478 -35.0478 -35.0476 -35.0476 -35.0469 -35.0469 -35.0468 -35.0468 -16.3441 -16.3441 -16.3431 -16.3431 -16.3398 -16.3398 -16.3385 -16.3385 -15.9843 -15.9843 -15.9832 -15.9832 -15.9795 -15.9795 -15.9782 -15.9782 -15.9483 -15.9483 -15.9468 -15.9468 -15.9414 -15.9414 -15.9399 -15.9399 -3.2085 -3.2085 -3.0841 -3.0841 -2.9110 -2.9110 -2.9029 -2.9029 -1.5515 -1.5515 -1.4443 -1.4443 -1.3745 -1.3745 -1.3308 -1.3308 2.5895 2.5895 2.6580 2.6580 2.8132 2.8132 3.0119 3.0119 3.5860 3.5860 3.6591 3.6591 3.8513 3.8513 3.9908 3.9908 4.0932 4.0932 4.3027 4.3027 4.7002 4.7002 4.8967 4.8967 4.9516 4.9516 5.3093 5.3093 5.6616 5.6616 5.8754 5.8754 6.9769 6.9769 7.1536 7.1536 7.4900 7.4900 8.0829 8.0829 8.3138 8.3138 8.5738 8.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5961 0.5961 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 0.1623-0.0000 ( 40722 PWs) bands (ev): -39.9924 -39.9924 -39.9924 -39.9924 -39.9912 -39.9912 -39.9912 -39.9912 -35.0477 -35.0477 -35.0475 -35.0475 -35.0470 -35.0470 -35.0468 -35.0468 -16.3437 -16.3437 -16.3421 -16.3421 -16.3408 -16.3408 -16.3389 -16.3389 -15.9833 -15.9833 -15.9820 -15.9820 -15.9807 -15.9807 -15.9793 -15.9793 -15.9481 -15.9481 -15.9468 -15.9468 -15.9412 -15.9412 -15.9402 -15.9402 -3.1837 -3.1837 -3.0255 -3.0255 -2.9493 -2.9493 -2.9439 -2.9439 -1.5545 -1.5545 -1.4608 -1.4608 -1.3491 -1.3491 -1.3301 -1.3301 2.3327 2.3327 2.3721 2.3721 3.1488 3.1488 3.2715 3.2715 3.5558 3.5558 3.6272 3.6272 3.7595 3.7595 4.1442 4.1442 4.1609 4.1609 4.3708 4.3708 4.5455 4.5455 4.8632 4.8632 4.9553 4.9553 5.3589 5.3589 5.6507 5.6507 5.7292 5.7292 7.2231 7.2231 7.2504 7.2504 7.8844 7.8844 7.9496 7.9496 8.1126 8.1126 8.6182 8.6182 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 k = 0.4000 0.1623 0.1216 ( 40720 PWs) bands (ev): -39.9924 -39.9924 -39.9924 -39.9924 -39.9912 -39.9912 -39.9912 -39.9912 -35.0477 -35.0477 -35.0476 -35.0476 -35.0470 -35.0470 -35.0468 -35.0468 -16.3434 -16.3434 -16.3427 -16.3427 -16.3401 -16.3401 -16.3393 -16.3393 -15.9833 -15.9833 -15.9823 -15.9823 -15.9803 -15.9803 -15.9793 -15.9793 -15.9480 -15.9480 -15.9471 -15.9471 -15.9410 -15.9410 -15.9402 -15.9402 -3.1415 -3.1415 -3.0496 -3.0496 -2.9772 -2.9772 -2.9414 -2.9414 -1.5135 -1.5135 -1.4456 -1.4456 -1.3886 -1.3886 -1.3507 -1.3507 2.4459 2.4459 2.4866 2.4866 3.0062 3.0062 3.1057 3.1057 3.6635 3.6635 3.7246 3.7246 3.8859 3.8859 3.9444 3.9444 4.0624 4.0624 4.2461 4.2461 4.7070 4.7070 4.8715 4.8715 4.9759 4.9759 5.1895 5.1895 5.6077 5.6077 5.8190 5.8190 7.1479 7.1479 7.3658 7.3658 7.7284 7.7284 8.0885 8.0885 8.2589 8.2589 8.5236 8.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 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 0.1623-0.1216 ( 40600 PWs) bands (ev): -39.9940 -39.9940 -39.9940 -39.9940 -39.9901 -39.9901 -39.9901 -39.9901 -35.0527 -35.0527 -35.0526 -35.0526 -35.0503 -35.0503 -35.0502 -35.0502 -16.3354 -16.3354 -16.3344 -16.3344 -16.3257 -16.3257 -16.3241 -16.3241 -15.9883 -15.9883 -15.9868 -15.9868 -15.9751 -15.9751 -15.9728 -15.9728 -15.9094 -15.9094 -15.9091 -15.9091 -15.8962 -15.8962 -15.8959 -15.8959 -4.5934 -4.5934 -4.4835 -4.4835 -4.3675 -4.3675 -4.3279 -4.3279 -0.2552 -0.2552 -0.2256 -0.2256 0.4326 0.4326 0.4667 0.4667 2.3539 2.3539 2.6899 2.6899 3.5030 3.5030 3.7284 3.7284 4.4832 4.4832 4.5644 4.5644 4.6261 4.6261 4.6669 4.6669 4.7265 4.7265 4.7612 4.7612 4.9934 4.9934 5.5689 5.5689 5.8604 5.8604 5.9680 5.9680 6.6608 6.6608 6.9450 6.9450 6.9821 6.9821 7.3539 7.3539 7.7148 7.7148 7.7671 7.7671 8.3549 8.3550 8.5160 8.5162 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 0.8172 0.8172 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 0.1623-0.1216 ( 40681 PWs) bands (ev): -39.9936 -39.9936 -39.9935 -39.9935 -39.9904 -39.9904 -39.9903 -39.9903 -35.0509 -35.0509 -35.0507 -35.0507 -35.0489 -35.0489 -35.0488 -35.0488 -16.3381 -16.3381 -16.3371 -16.3371 -16.3302 -16.3302 -16.3288 -16.3288 -15.9845 -15.9845 -15.9829 -15.9829 -15.9754 -15.9754 -15.9733 -15.9733 -15.9278 -15.9278 -15.9274 -15.9274 -15.9152 -15.9152 -15.9149 -15.9149 -4.2226 -4.2226 -4.1178 -4.1178 -4.0144 -4.0144 -3.9764 -3.9764 -0.3259 -0.3259 -0.3039 -0.3039 0.0971 0.0971 0.1276 0.1276 2.5898 2.5898 2.6472 2.6472 2.8185 2.8185 3.0267 3.0267 3.2723 3.2723 3.3256 3.3256 3.9275 3.9275 4.0976 4.0976 4.5938 4.5938 4.6651 4.6651 5.0380 5.0380 5.3393 5.3393 5.7800 5.7800 5.9620 5.9620 6.5440 6.5440 6.6568 6.6568 7.4001 7.4001 7.5644 7.5644 7.9213 7.9213 8.1170 8.1170 8.5944 8.5944 9.0065 9.0066 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 0.9994 0.9994 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.1623-0.1216 ( 40720 PWs) bands (ev): -39.9924 -39.9924 -39.9924 -39.9924 -39.9912 -39.9912 -39.9912 -39.9912 -35.0477 -35.0477 -35.0476 -35.0476 -35.0469 -35.0469 -35.0468 -35.0468 -16.3434 -16.3434 -16.3427 -16.3427 -16.3401 -16.3401 -16.3393 -16.3393 -15.9833 -15.9833 -15.9823 -15.9823 -15.9803 -15.9803 -15.9793 -15.9793 -15.9480 -15.9480 -15.9471 -15.9471 -15.9410 -15.9410 -15.9402 -15.9402 -3.1415 -3.1415 -3.0495 -3.0495 -2.9772 -2.9772 -2.9414 -2.9414 -1.5135 -1.5135 -1.4455 -1.4455 -1.3886 -1.3886 -1.3507 -1.3507 2.4459 2.4459 2.4867 2.4867 3.0062 3.0062 3.1057 3.1057 3.6635 3.6635 3.7246 3.7246 3.8858 3.8858 3.9444 3.9444 4.0625 4.0625 4.2461 4.2461 4.7071 4.7071 4.8714 4.8714 4.9759 4.9759 5.1895 5.1895 5.6078 5.6078 5.8190 5.8190 7.1479 7.1479 7.3658 7.3658 7.7285 7.7285 8.0885 8.0885 8.2589 8.2589 8.5236 8.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9894 0.9894 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 5.8807 ev ! total energy = -454.65702559 Ry Harris-Foulkes estimate = -454.65702559 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.43607487 Ry hartree contribution = 97.99856186 Ry xc contribution = -116.32503982 Ry ewald contribution = -274.89418060 Ry smearing contrib. (-TS) = -0.00029215 Ry convergence has been achieved in 13 iterations Writing output data file LiCaGe2.save init_run : 6.25s CPU 6.48s WALL ( 1 calls) electrons : 201.65s CPU 204.35s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 5.88s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 177.76s CPU 179.07s WALL ( 14 calls) sum_band : 22.27s CPU 23.02s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.12s WALL ( 14 calls) newd : 1.37s CPU 2.04s WALL ( 14 calls) mix_rho : 0.13s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.88s CPU 0.80s WALL ( 435 calls) cegterg : 167.20s CPU 168.35s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.29s WALL ( 210 calls) addusdens : 1.00s CPU 1.55s WALL ( 14 calls) Called by *egterg: h_psi : 107.70s CPU 108.85s WALL ( 1154 calls) s_psi : 8.62s CPU 8.56s WALL ( 1154 calls) g_psi : 0.25s CPU 0.28s WALL ( 929 calls) cdiaghg : 28.21s CPU 28.32s WALL ( 1124 calls) cegterg:over : 9.82s CPU 9.78s WALL ( 929 calls) cegterg:upda : 8.99s CPU 8.95s WALL ( 929 calls) cegterg:last : 2.74s CPU 2.72s WALL ( 210 calls) cdiaghg:chol : 1.14s CPU 1.22s WALL ( 1124 calls) cdiaghg:inve : 0.87s CPU 0.90s WALL ( 1124 calls) cdiaghg:para : 1.93s CPU 1.90s WALL ( 2248 calls) Called by h_psi: h_psi:vloc : 90.05s CPU 91.23s WALL ( 1154 calls) h_psi:vnl : 17.05s CPU 17.00s WALL ( 1154 calls) add_vuspsi : 8.32s CPU 8.40s WALL ( 1154 calls) General routines calbec : 11.46s CPU 11.36s WALL ( 1364 calls) fft : 0.28s CPU 0.26s WALL ( 268 calls) fftw : 101.73s CPU 103.21s WALL ( 286596 calls) Parallel routines fft_scatter : 55.78s CPU 56.44s WALL ( 286864 calls) PWSCF : 3m40.31s CPU 3m46.47s WALL This run was terminated on: 5:50:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=