Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 4:24 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 47 31 8 2879 1573 224 Max 48 32 9 2884 1598 233 Sum 3399 2277 621 207437 114095 16367 bravais-lattice index = 14 lattice parameter (alat) = 9.6376 a.u. unit-cell volume = 2706.9746 (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 = 274.0000 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)= 9.637603 celldm(2)= 1.674510 celldm(3)= 1.805882 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 1.674510 0.000000 ) a(3) = ( 0.000000 0.000000 1.805882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597190 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553746 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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) Ba 10.00 137.32700 Ba( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.8372549 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9029412 ) 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 ) ( 0.8372549 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9029412 ) 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 ) ( 0.8372549 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9029412 ) 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 ) ( 0.8372549 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9029412 ) 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 0.1845820), wk = 0.0444444 k( 3) = ( 0.0000000 0.1990632 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1990632 0.1845820), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1845820), wk = 0.0888889 k( 7) = ( 0.2000000 0.1990632 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1990632 0.1845820), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1845820), wk = 0.0888889 k( 11) = ( 0.4000000 0.1990632 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1990632 0.1845820), 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: 207437 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 114095 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 404, 116) NL pseudopotentials 1.02 Mb ( 202, 332) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2884) G-vector shells 0.01 Mb ( 1466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 404, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.18 Mb ( 332, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 95.90962, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.64E-04, avg # of iterations = 6.7 total cpu time spent up to now is 28.9 secs total energy = -598.97833376 Ry Harris-Foulkes estimate = -599.24262146 Ry estimated scf accuracy < 0.47823506 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.98E-04, avg # of iterations = 9.2 total cpu time spent up to now is 42.0 secs total energy = -599.04535616 Ry Harris-Foulkes estimate = -599.25651176 Ry estimated scf accuracy < 0.41637275 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.2 total cpu time spent up to now is 50.1 secs total energy = -599.13964178 Ry Harris-Foulkes estimate = -599.14789414 Ry estimated scf accuracy < 0.01993419 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 11.7 total cpu time spent up to now is 66.7 secs total energy = -599.14811950 Ry Harris-Foulkes estimate = -599.15116371 Ry estimated scf accuracy < 0.00891095 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 2.7 total cpu time spent up to now is 74.3 secs total energy = -599.14907034 Ry Harris-Foulkes estimate = -599.14927333 Ry estimated scf accuracy < 0.00049964 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 6.3 total cpu time spent up to now is 87.2 secs total energy = -599.14931125 Ry Harris-Foulkes estimate = -599.14932540 Ry estimated scf accuracy < 0.00003793 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.1 total cpu time spent up to now is 95.9 secs total energy = -599.14931909 Ry Harris-Foulkes estimate = -599.14932172 Ry estimated scf accuracy < 0.00001089 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 105.0 secs total energy = -599.14932078 Ry Harris-Foulkes estimate = -599.14932170 Ry estimated scf accuracy < 0.00000414 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.9 total cpu time spent up to now is 112.7 secs total energy = -599.14932096 Ry Harris-Foulkes estimate = -599.14932114 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 4.4 total cpu time spent up to now is 124.6 secs total energy = -599.14932121 Ry Harris-Foulkes estimate = -599.14932125 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 1.1 total cpu time spent up to now is 130.8 secs total energy = -599.14932118 Ry Harris-Foulkes estimate = -599.14932121 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 140.1 secs total energy = -599.14932121 Ry Harris-Foulkes estimate = -599.14932121 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 1.0 total cpu time spent up to now is 146.2 secs total energy = -599.14932120 Ry Harris-Foulkes estimate = -599.14932121 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 154.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14291 PWs) bands (ev): -34.0502 -34.0502 -34.0501 -34.0501 -34.0420 -34.0420 -34.0420 -34.0420 -20.9702 -20.9702 -20.9566 -20.9566 -20.9368 -20.9368 -20.9226 -20.9226 -15.3426 -15.3426 -15.3412 -15.3412 -15.3146 -15.3146 -15.3128 -15.3128 -14.9763 -14.9763 -14.9759 -14.9759 -14.9562 -14.9562 -14.9549 -14.9549 -14.9502 -14.9502 -14.9477 -14.9477 -14.9218 -14.9218 -14.9209 -14.9209 -7.6978 -7.6978 -7.6609 -7.6609 -7.6133 -7.6133 -7.5477 -7.5477 -5.7906 -5.7906 -5.7822 -5.7822 -5.7094 -5.7094 -5.6507 -5.6507 -5.5415 -5.5415 -5.5130 -5.5130 -5.5107 -5.5107 -5.4726 -5.4726 -0.3825 -0.3825 0.1513 0.1513 0.2481 0.2481 0.3219 0.3219 4.8250 4.8250 4.9511 4.9511 5.6050 5.6050 5.8425 5.8425 5.9197 5.9197 6.2287 6.2287 6.2927 6.2927 6.5741 6.5741 6.6990 6.6990 6.7720 6.7720 6.9102 6.9102 7.0578 7.0578 7.2129 7.2129 7.7712 7.7712 7.9330 7.9330 8.1790 8.1790 8.2984 8.2984 8.3396 8.3396 8.6508 8.6508 8.8737 8.8738 8.9668 8.9668 8.9869 8.9869 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 0.9967 0.9967 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1846 ( 14286 PWs) bands (ev): -34.0501 -34.0501 -34.0501 -34.0501 -34.0420 -34.0420 -34.0420 -34.0420 -20.9679 -20.9679 -20.9616 -20.9616 -20.9317 -20.9317 -20.9251 -20.9251 -15.3423 -15.3423 -15.3416 -15.3416 -15.3141 -15.3141 -15.3132 -15.3132 -14.9762 -14.9762 -14.9760 -14.9760 -14.9560 -14.9560 -14.9553 -14.9553 -14.9494 -14.9494 -14.9482 -14.9482 -14.9216 -14.9216 -14.9211 -14.9211 -7.6913 -7.6913 -7.6746 -7.6746 -7.5922 -7.5922 -7.5612 -7.5612 -5.7850 -5.7850 -5.7812 -5.7812 -5.6971 -5.6971 -5.6658 -5.6658 -5.5399 -5.5399 -5.5277 -5.5277 -5.4973 -5.4973 -5.4813 -5.4813 -0.2519 -0.2519 0.0140 0.0140 0.2679 0.2679 0.3040 0.3040 5.0056 5.0056 5.2709 5.2709 5.5419 5.5419 5.6470 5.6470 5.7091 5.7091 6.1203 6.1203 6.2292 6.2292 6.2650 6.2650 6.6920 6.6920 6.7582 6.7582 6.7978 6.7978 6.9741 6.9741 7.6351 7.6351 7.9343 7.9343 8.1181 8.1181 8.2845 8.2845 8.5008 8.5008 8.5055 8.5055 8.5287 8.5287 8.7101 8.7101 8.7160 8.7160 8.9097 8.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991-0.0000 ( 14275 PWs) bands (ev): -34.0501 -34.0501 -34.0501 -34.0501 -34.0420 -34.0420 -34.0420 -34.0420 -20.9668 -20.9668 -20.9600 -20.9600 -20.9333 -20.9333 -20.9262 -20.9262 -15.3423 -15.3423 -15.3417 -15.3417 -15.3140 -15.3140 -15.3131 -15.3131 -14.9763 -14.9763 -14.9761 -14.9761 -14.9559 -14.9559 -14.9553 -14.9553 -14.9493 -14.9493 -14.9481 -14.9481 -14.9215 -14.9215 -14.9211 -14.9211 -7.6881 -7.6881 -7.6698 -7.6698 -7.5963 -7.5963 -7.5636 -7.5636 -5.7871 -5.7871 -5.7800 -5.7800 -5.6626 -5.6626 -5.6331 -5.6331 -5.5753 -5.5753 -5.5524 -5.5524 -5.5037 -5.5037 -5.4868 -5.4868 -0.2172 -0.2172 0.1150 0.1150 0.1826 0.1826 0.2446 0.2446 4.8839 4.8839 4.9372 4.9372 5.3410 5.3410 5.9878 5.9878 6.1907 6.1907 6.2880 6.2880 6.3044 6.3044 6.4969 6.4969 6.5118 6.5118 6.6341 6.6341 6.6748 6.6748 6.8985 6.8985 7.5447 7.5447 7.7875 7.7875 8.3005 8.3005 8.3271 8.3271 8.3310 8.3310 8.6033 8.6033 8.7717 8.7718 8.8109 8.8109 8.9664 8.9664 9.0091 9.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991 0.1846 ( 14269 PWs) bands (ev): -34.0501 -34.0501 -34.0501 -34.0501 -34.0420 -34.0420 -34.0420 -34.0420 -20.9656 -20.9656 -20.9623 -20.9623 -20.9309 -20.9309 -20.9275 -20.9275 -15.3421 -15.3421 -15.3418 -15.3418 -15.3138 -15.3138 -15.3133 -15.3133 -14.9762 -14.9762 -14.9761 -14.9761 -14.9558 -14.9558 -14.9555 -14.9555 -14.9491 -14.9491 -14.9485 -14.9485 -14.9214 -14.9214 -14.9212 -14.9212 -7.6833 -7.6833 -7.6741 -7.6741 -7.5883 -7.5883 -7.5719 -7.5719 -5.7794 -5.7794 -5.7758 -5.7758 -5.6602 -5.6602 -5.6439 -5.6439 -5.5754 -5.5754 -5.5644 -5.5644 -5.4969 -5.4969 -5.4892 -5.4892 -0.1184 -0.1184 0.0696 0.0696 0.1675 0.1675 0.2160 0.2160 4.9874 4.9874 5.0322 5.0322 5.2283 5.2283 5.5246 5.5246 6.3020 6.3020 6.3499 6.3499 6.4156 6.4156 6.5018 6.5018 6.5988 6.5988 6.6790 6.6790 6.7638 6.7638 6.8339 6.8339 7.5165 7.5165 7.7408 7.7408 8.3074 8.3074 8.3798 8.3798 8.4055 8.4055 8.5126 8.5126 8.6187 8.6187 8.6356 8.6356 8.7120 8.7120 8.9945 8.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 14297 PWs) bands (ev): -34.0493 -34.0493 -34.0492 -34.0492 -34.0427 -34.0427 -34.0427 -34.0427 -20.9662 -20.9662 -20.9524 -20.9524 -20.9392 -20.9392 -20.9249 -20.9249 -15.3405 -15.3405 -15.3399 -15.3399 -15.3183 -15.3183 -15.3164 -15.3164 -14.9771 -14.9771 -14.9760 -14.9760 -14.9606 -14.9606 -14.9597 -14.9597 -14.9447 -14.9447 -14.9432 -14.9432 -14.9235 -14.9235 -14.9228 -14.9228 -7.6937 -7.6937 -7.6572 -7.6572 -7.6251 -7.6251 -7.5662 -7.5662 -5.8035 -5.8035 -5.7745 -5.7745 -5.6821 -5.6821 -5.6793 -5.6793 -5.5797 -5.5797 -5.5436 -5.5436 -5.5069 -5.5069 -5.4709 -5.4709 -0.2184 -0.2184 0.2075 0.2075 0.2369 0.2369 0.2803 0.2803 4.8456 4.8456 5.1805 5.1805 5.7353 5.7353 5.8564 5.8564 5.9044 5.9044 6.0245 6.0245 6.1090 6.1090 6.3036 6.3036 6.5280 6.5280 6.5785 6.5785 6.6791 6.6791 6.7576 6.7576 7.7024 7.7024 7.9133 7.9133 8.1918 8.1918 8.2373 8.2373 8.3513 8.3513 8.4103 8.4103 8.8493 8.8493 8.9106 8.9106 9.1023 9.1023 9.2201 9.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1846 ( 14262 PWs) bands (ev): -34.0493 -34.0493 -34.0493 -34.0493 -34.0427 -34.0427 -34.0427 -34.0427 -20.9640 -20.9640 -20.9578 -20.9578 -20.9337 -20.9337 -20.9273 -20.9273 -15.3404 -15.3404 -15.3400 -15.3400 -15.3177 -15.3177 -15.3168 -15.3168 -14.9772 -14.9772 -14.9759 -14.9759 -14.9608 -14.9608 -14.9594 -14.9594 -14.9443 -14.9443 -14.9434 -14.9434 -14.9233 -14.9233 -14.9229 -14.9229 -7.6879 -7.6879 -7.6720 -7.6720 -7.6049 -7.6049 -7.5779 -7.5779 -5.7940 -5.7940 -5.7764 -5.7764 -5.6884 -5.6884 -5.6845 -5.6845 -5.5801 -5.5801 -5.5407 -5.5407 -5.5036 -5.5036 -5.4745 -5.4745 -0.1168 -0.1168 0.0908 0.0908 0.2562 0.2562 0.2748 0.2748 5.0525 5.0525 5.3332 5.3332 5.5162 5.5162 5.7479 5.7479 5.8184 5.8184 6.0216 6.0216 6.1056 6.1056 6.1554 6.1554 6.4433 6.4433 6.5811 6.5811 6.7149 6.7149 6.8591 6.8591 7.7985 7.7985 7.8753 7.8753 7.9913 7.9913 8.1302 8.1302 8.4984 8.4984 8.5420 8.5420 8.7091 8.7091 8.7381 8.7381 9.2136 9.2136 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1991-0.0000 ( 14286 PWs) bands (ev): -34.0493 -34.0493 -34.0493 -34.0493 -34.0427 -34.0427 -34.0427 -34.0427 -20.9628 -20.9628 -20.9559 -20.9559 -20.9356 -20.9356 -20.9285 -20.9285 -15.3405 -15.3405 -15.3400 -15.3400 -15.3178 -15.3178 -15.3167 -15.3167 -14.9777 -14.9777 -14.9756 -14.9756 -14.9604 -14.9604 -14.9598 -14.9598 -14.9443 -14.9443 -14.9434 -14.9434 -14.9233 -14.9233 -14.9229 -14.9229 -7.6841 -7.6841 -7.6659 -7.6659 -7.6097 -7.6097 -7.5804 -7.5804 -5.7914 -5.7914 -5.7729 -5.7729 -5.6688 -5.6688 -5.6516 -5.6516 -5.5972 -5.5972 -5.5483 -5.5483 -5.5259 -5.5259 -5.4933 -5.4933 -0.0965 -0.0965 0.1390 0.1390 0.2184 0.2184 0.2437 0.2437 5.0212 5.0212 5.1019 5.1019 5.3334 5.3334 5.5965 5.5965 6.1000 6.1000 6.2197 6.2197 6.3443 6.3443 6.3933 6.3933 6.5291 6.5291 6.5596 6.5596 6.6058 6.6058 6.6824 6.6824 7.8663 7.8663 7.9842 7.9842 8.1056 8.1056 8.2113 8.2113 8.4403 8.4403 8.4802 8.4802 8.7135 8.7135 8.8284 8.8284 9.0290 9.0290 9.1190 9.1190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1991 0.1846 ( 14258 PWs) bands (ev): -34.0493 -34.0493 -34.0493 -34.0493 -34.0427 -34.0427 -34.0427 -34.0427 -20.9615 -20.9615 -20.9582 -20.9582 -20.9332 -20.9332 -20.9298 -20.9298 -15.3404 -15.3404 -15.3401 -15.3401 -15.3175 -15.3175 -15.3169 -15.3169 -14.9772 -14.9772 -14.9760 -14.9760 -14.9605 -14.9605 -14.9597 -14.9597 -14.9441 -14.9441 -14.9436 -14.9436 -14.9232 -14.9232 -14.9230 -14.9230 -7.6799 -7.6799 -7.6709 -7.6709 -7.6022 -7.6022 -7.5876 -7.5876 -5.7847 -5.7847 -5.7742 -5.7742 -5.6684 -5.6684 -5.6590 -5.6590 -5.5941 -5.5941 -5.5637 -5.5637 -5.5125 -5.5125 -5.4944 -5.4944 -0.0212 -0.0212 0.1175 0.1175 0.1914 0.1914 0.2240 0.2240 5.0745 5.0745 5.2424 5.2424 5.2735 5.2735 5.4077 5.4077 6.0842 6.0842 6.1949 6.1949 6.2606 6.2606 6.3369 6.3369 6.5624 6.5624 6.6337 6.6337 6.6941 6.6941 6.7749 6.7749 7.7885 7.7885 7.8718 7.8718 8.1108 8.1108 8.1588 8.1588 8.3213 8.3213 8.4584 8.4584 8.6712 8.6712 8.8029 8.8029 9.0144 9.0144 9.1722 9.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 14233 PWs) bands (ev): -34.0472 -34.0472 -34.0472 -34.0472 -34.0447 -34.0447 -34.0447 -34.0447 -20.9565 -20.9565 -20.9462 -20.9462 -20.9424 -20.9424 -20.9318 -20.9318 -15.3352 -15.3352 -15.3343 -15.3343 -15.3268 -15.3268 -15.3250 -15.3250 -14.9755 -14.9755 -14.9738 -14.9738 -14.9686 -14.9686 -14.9675 -14.9675 -14.9363 -14.9363 -14.9351 -14.9351 -14.9285 -14.9285 -14.9278 -14.9278 -7.6793 -7.6793 -7.6531 -7.6531 -7.6410 -7.6410 -7.6069 -7.6069 -5.8021 -5.8021 -5.7701 -5.7701 -5.7114 -5.7114 -5.6692 -5.6692 -5.6259 -5.6259 -5.5906 -5.5906 -5.4957 -5.4957 -5.4812 -5.4812 0.1086 0.1086 0.1969 0.1969 0.2108 0.2108 0.2783 0.2783 4.9914 4.9914 5.2345 5.2345 5.2774 5.2774 5.4310 5.4310 5.7236 5.7236 6.2081 6.2081 6.3055 6.3055 6.4587 6.4587 6.5573 6.5573 6.5945 6.5945 6.6391 6.6391 6.7104 6.7104 7.6470 7.6470 7.8371 7.8371 8.2303 8.2303 8.3542 8.3542 8.4211 8.4211 8.4585 8.4585 8.8147 8.8147 8.8573 8.8573 9.0273 9.0274 9.0781 9.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1846 ( 14260 PWs) bands (ev): -34.0472 -34.0472 -34.0472 -34.0472 -34.0447 -34.0447 -34.0447 -34.0447 -20.9550 -20.9550 -20.9507 -20.9507 -20.9378 -20.9378 -20.9334 -20.9334 -15.3351 -15.3351 -15.3345 -15.3345 -15.3263 -15.3263 -15.3254 -15.3254 -14.9752 -14.9752 -14.9741 -14.9741 -14.9686 -14.9686 -14.9676 -14.9676 -14.9364 -14.9364 -14.9350 -14.9350 -14.9287 -14.9287 -14.9276 -14.9276 -7.6755 -7.6755 -7.6646 -7.6646 -7.6283 -7.6283 -7.6134 -7.6134 -5.7889 -5.7889 -5.7674 -5.7674 -5.7267 -5.7267 -5.7042 -5.7042 -5.6034 -5.6034 -5.5779 -5.5779 -5.4945 -5.4945 -5.4814 -5.4814 0.1220 0.1220 0.1657 0.1657 0.2396 0.2396 0.2765 0.2765 4.8199 4.8199 4.9044 4.9044 5.5372 5.5372 5.7558 5.7558 5.9405 5.9405 6.1151 6.1151 6.3761 6.3761 6.4206 6.4206 6.5022 6.5022 6.5409 6.5409 6.5999 6.5999 6.6539 6.6539 7.7125 7.7125 7.7837 7.7837 7.8908 7.8908 8.1357 8.1357 8.5331 8.5331 8.5730 8.5730 8.6983 8.6983 8.7794 8.7794 9.4100 9.4101 9.4837 9.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1991-0.0000 ( 14242 PWs) bands (ev): -34.0472 -34.0472 -34.0472 -34.0472 -34.0447 -34.0447 -34.0447 -34.0447 -20.9530 -20.9530 -20.9459 -20.9459 -20.9426 -20.9426 -20.9354 -20.9354 -15.3352 -15.3352 -15.3343 -15.3343 -15.3265 -15.3265 -15.3252 -15.3252 -14.9758 -14.9758 -14.9734 -14.9734 -14.9686 -14.9686 -14.9675 -14.9675 -14.9362 -14.9362 -14.9352 -14.9352 -14.9285 -14.9285 -14.9279 -14.9279 -7.6692 -7.6692 -7.6504 -7.6504 -7.6406 -7.6406 -7.6178 -7.6178 -5.7816 -5.7816 -5.7532 -5.7532 -5.7244 -5.7244 -5.6902 -5.6902 -5.5969 -5.5969 -5.5672 -5.5672 -5.5292 -5.5292 -5.5112 -5.5112 0.1353 0.1353 0.1837 0.1837 0.2159 0.2159 0.2584 0.2584 5.1575 5.1575 5.1736 5.1736 5.3124 5.3124 5.3832 5.3832 5.8422 5.8422 6.2466 6.2466 6.2767 6.2767 6.3250 6.3250 6.4275 6.4275 6.5189 6.5189 6.5706 6.5706 6.6844 6.6844 7.8035 7.8035 7.9909 7.9909 8.1664 8.1664 8.2671 8.2671 8.4743 8.4743 8.5255 8.5255 8.6298 8.6298 8.7054 8.7054 9.0297 9.0297 9.1694 9.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1991 0.1846 ( 14246 PWs) bands (ev): -34.0472 -34.0472 -34.0472 -34.0472 -34.0447 -34.0447 -34.0447 -34.0447 -20.9519 -20.9519 -20.9489 -20.9489 -20.9395 -20.9395 -20.9365 -20.9365 -15.3350 -15.3350 -15.3345 -15.3345 -15.3262 -15.3262 -15.3255 -15.3255 -14.9752 -14.9752 -14.9740 -14.9740 -14.9684 -14.9684 -14.9677 -14.9677 -14.9361 -14.9361 -14.9353 -14.9353 -14.9285 -14.9285 -14.9279 -14.9279 -7.6665 -7.6665 -7.6585 -7.6585 -7.6321 -7.6321 -7.6222 -7.6222 -5.7785 -5.7785 -5.7660 -5.7660 -5.7142 -5.7142 -5.6991 -5.6991 -5.5921 -5.5921 -5.5716 -5.5716 -5.5215 -5.5215 -5.5091 -5.5091 0.1502 0.1502 0.1833 0.1833 0.2184 0.2184 0.2496 0.2496 4.9897 4.9897 5.0284 5.0284 5.3178 5.3178 5.4693 5.4693 6.0180 6.0180 6.2599 6.2599 6.3783 6.3783 6.4041 6.4041 6.4448 6.4448 6.5304 6.5304 6.6252 6.6252 6.6650 6.6650 7.7759 7.7759 7.9894 7.9894 8.1057 8.1057 8.1625 8.1625 8.3316 8.3316 8.4716 8.4716 8.5995 8.5995 8.6493 8.6493 9.0511 9.0511 9.2673 9.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1354 ev ! total energy = -599.14932121 Ry Harris-Foulkes estimate = -599.14932121 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.36461194 Ry hartree contribution = 107.55800958 Ry xc contribution = -156.23094860 Ry ewald contribution = -388.11176825 Ry smearing contrib. (-TS) = -0.00000200 Ry convergence has been achieved in 14 iterations Writing output data file BaCaGe.save init_run : 3.32s CPU 3.43s WALL ( 1 calls) electrons : 146.65s CPU 147.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.77s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 127.06s CPU 128.11s WALL ( 15 calls) sum_band : 17.09s CPU 17.22s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.13s CPU 0.13s WALL ( 15 calls) newd : 2.29s CPU 2.31s WALL ( 15 calls) mix_rho : 0.12s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.21s WALL ( 372 calls) cegterg : 123.78s CPU 124.72s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.85s CPU 1.84s WALL ( 180 calls) addusdens : 1.34s CPU 1.36s WALL ( 15 calls) Called by *egterg: h_psi : 74.25s CPU 75.09s WALL ( 1034 calls) s_psi : 4.68s CPU 4.68s WALL ( 1034 calls) g_psi : 0.08s CPU 0.09s WALL ( 842 calls) cdiaghg : 35.16s CPU 35.24s WALL ( 1010 calls) cegterg:over : 4.80s CPU 4.82s WALL ( 842 calls) cegterg:upda : 3.59s CPU 3.53s WALL ( 842 calls) cegterg:last : 1.08s CPU 1.10s WALL ( 180 calls) cdiaghg:chol : 1.52s CPU 1.42s WALL ( 1010 calls) cdiaghg:inve : 1.03s CPU 1.11s WALL ( 1010 calls) cdiaghg:para : 2.45s CPU 2.46s WALL ( 2020 calls) Called by h_psi: h_psi:vloc : 64.10s CPU 64.89s WALL ( 1034 calls) h_psi:vnl : 10.00s CPU 10.02s WALL ( 1034 calls) add_vuspsi : 5.12s CPU 5.12s WALL ( 1034 calls) General routines calbec : 6.60s CPU 6.65s WALL ( 1214 calls) fft : 0.36s CPU 0.37s WALL ( 459 calls) ffts : 0.04s CPU 0.07s WALL ( 120 calls) fftw : 72.56s CPU 73.54s WALL ( 274596 calls) interpolate : 0.15s CPU 0.16s WALL ( 120 calls) Parallel routines fft_scatter : 44.92s CPU 45.47s WALL ( 275175 calls) PWSCF : 2m36.58s CPU 2m39.93s WALL This run was terminated on: 23: 7: 4 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=