Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 141 91 24 9525 4919 696 Max 143 92 25 9528 4944 703 Sum 5085 3281 891 342937 177597 25189 bravais-lattice index = 14 lattice parameter (alat) = 9.6943 a.u. unit-cell volume = 1257.3879 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 9.694294 celldm(2)= 1.066277 celldm(3)= 1.294347 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 1.066277 0.000000 ) a(3) = ( 0.000000 0.000000 1.294347 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.937843 -0.000000 ) b(3) = ( 0.000000 0.000000 0.772590 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 4 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Cd 12.00 112.41100 Cd( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6471735 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.6471735 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1931476), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3862952), wk = 0.0100000 k( 4) = ( 0.0000000 0.1875686 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1875686 0.1931476), wk = 0.0400000 k( 6) = ( 0.0000000 0.1875686 -0.3862952), wk = 0.0200000 k( 7) = ( 0.0000000 0.3751371 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3751371 0.1931476), wk = 0.0400000 k( 9) = ( 0.0000000 0.3751371 -0.3862952), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1931476), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3862952), wk = 0.0200000 k( 13) = ( 0.2000000 0.1875686 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1875686 0.1931476), wk = 0.0800000 k( 15) = ( 0.2000000 0.1875686 -0.3862952), wk = 0.0400000 k( 16) = ( 0.2000000 0.3751371 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3751371 0.1931476), wk = 0.0800000 k( 18) = ( 0.2000000 0.3751371 -0.3862952), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1931476), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3862952), wk = 0.0200000 k( 22) = ( 0.4000000 0.1875686 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1875686 0.1931476), wk = 0.0800000 k( 24) = ( 0.4000000 0.1875686 -0.3862952), wk = 0.0400000 k( 25) = ( 0.4000000 0.3751371 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3751371 0.1931476), wk = 0.0800000 k( 27) = ( 0.4000000 0.3751371 -0.3862952), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 342937 G-vectors FFT dimensions: ( 80, 90, 108) Smooth grid: 177597 G-vectors FFT dimensions: ( 64, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.14 Mb ( 1274, 110) NL pseudopotentials 2.57 Mb ( 637, 264) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9527) G-vector shells 0.04 Mb ( 4707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.55 Mb ( 1274, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.89 Mb ( 264, 2, 110) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 91.97243, renormalised to 92.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 34.2 secs total energy = -541.70047467 Ry Harris-Foulkes estimate = -544.70530450 Ry estimated scf accuracy < 4.02817980 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 4.2 total cpu time spent up to now is 62.0 secs total energy = -542.57025189 Ry Harris-Foulkes estimate = -545.42679150 Ry estimated scf accuracy < 6.40994699 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 2.2 total cpu time spent up to now is 80.8 secs total energy = -542.97272895 Ry Harris-Foulkes estimate = -543.22750686 Ry estimated scf accuracy < 0.67509000 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 4.2 total cpu time spent up to now is 111.9 secs total energy = -543.81634051 Ry Harris-Foulkes estimate = -543.96001010 Ry estimated scf accuracy < 0.57805402 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -543.77718351 Ry Harris-Foulkes estimate = -543.83440878 Ry estimated scf accuracy < 0.25573052 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 2.9 total cpu time spent up to now is 150.6 secs total energy = -543.80643853 Ry Harris-Foulkes estimate = -543.81391888 Ry estimated scf accuracy < 0.02948529 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 4.0 total cpu time spent up to now is 171.2 secs total energy = -543.80609407 Ry Harris-Foulkes estimate = -543.80903437 Ry estimated scf accuracy < 0.00874682 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-06, avg # of iterations = 6.1 total cpu time spent up to now is 200.4 secs total energy = -543.80903707 Ry Harris-Foulkes estimate = -543.80907721 Ry estimated scf accuracy < 0.00010183 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.7 total cpu time spent up to now is 232.1 secs total energy = -543.80912572 Ry Harris-Foulkes estimate = -543.80913106 Ry estimated scf accuracy < 0.00003767 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 1.1 total cpu time spent up to now is 249.7 secs total energy = -543.80911934 Ry Harris-Foulkes estimate = -543.80912816 Ry estimated scf accuracy < 0.00002679 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 269.3 secs total energy = -543.80912058 Ry Harris-Foulkes estimate = -543.80912198 Ry estimated scf accuracy < 0.00000511 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 294.2 secs total energy = -543.80912225 Ry Harris-Foulkes estimate = -543.80912267 Ry estimated scf accuracy < 0.00000087 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-10, avg # of iterations = 3.1 total cpu time spent up to now is 314.9 secs total energy = -543.80912243 Ry Harris-Foulkes estimate = -543.80912244 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 348.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22227 PWs) bands (ev): -37.3922 -37.3922 -37.3870 -37.3870 -37.3846 -37.3846 -37.3796 -37.3796 -13.1821 -13.1821 -12.9529 -12.9529 -12.2049 -12.2049 -12.0846 -12.0846 -11.6059 -11.6059 -11.5461 -11.5461 -11.3068 -11.3068 -11.2483 -11.2483 -2.2165 -2.2165 -1.9750 -1.9750 -1.9294 -1.9294 -1.8145 -1.8145 -1.6863 -1.6863 -1.4903 -1.4903 -1.3719 -1.3719 -1.2560 -1.2560 -1.1162 -1.1162 -1.1034 -1.1034 -1.0547 -1.0547 -0.9236 -0.9236 0.3966 0.3966 0.8072 0.8072 1.0345 1.0345 1.1601 1.1601 1.3794 1.3794 1.4491 1.4491 2.5593 2.5593 2.6697 2.6697 2.6956 2.6956 2.9350 2.9350 3.1212 3.1212 3.2823 3.2823 3.2948 3.2948 3.3617 3.3617 3.4123 3.4123 3.5562 3.5562 3.9408 3.9408 4.0923 4.0923 4.2162 4.2162 4.2520 4.2520 4.2623 4.2623 4.2998 4.2998 6.8478 6.8478 9.5083 9.5083 9.8846 9.8846 11.5437 11.5437 11.9747 11.9747 12.3087 12.3087 12.3935 12.3935 12.9892 12.9892 13.1894 13.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1931 ( 22191 PWs) bands (ev): -37.3915 -37.3915 -37.3879 -37.3879 -37.3838 -37.3838 -37.3803 -37.3803 -13.1395 -13.1389 -12.9719 -12.9715 -12.2142 -12.2138 -12.1222 -12.1204 -11.5905 -11.5895 -11.5504 -11.5494 -11.2983 -11.2982 -11.2570 -11.2568 -2.3640 -2.3636 -2.2693 -2.2488 -1.8144 -1.8078 -1.7392 -1.7088 -1.6370 -1.6069 -1.5116 -1.5059 -1.2619 -1.2445 -1.1594 -1.1523 -1.1343 -1.0899 -1.0738 -1.0227 -0.9302 -0.9266 -0.8247 -0.8054 0.4601 0.4656 0.7149 0.7261 0.8492 0.8527 1.0822 1.0835 1.4551 1.5164 1.7262 1.7425 2.3598 2.3667 2.5944 2.5998 2.7438 2.7618 2.7900 2.7951 2.8838 2.9065 2.9279 2.9301 3.4565 3.4610 3.5059 3.5174 3.5788 3.5861 3.7165 3.7198 3.7920 3.7994 3.9647 3.9699 4.0632 4.0719 4.0790 4.0804 4.2462 4.2522 4.2670 4.2816 7.3882 7.3905 9.3443 9.3565 9.9160 9.9226 11.2750 11.2777 12.4269 12.4415 12.5626 12.5758 12.6279 12.6303 13.0561 13.0837 13.2327 13.2586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3863 ( 22216 PWs) bands (ev): -37.3897 -37.3897 -37.3897 -37.3897 -37.3820 -37.3820 -37.3820 -37.3820 -13.0440 -13.0440 -13.0437 -13.0437 -12.1906 -12.1906 -12.1889 -12.1889 -11.5651 -11.5651 -11.5637 -11.5637 -11.2777 -11.2777 -11.2775 -11.2775 -2.4309 -2.4309 -2.4250 -2.4250 -1.7646 -1.7646 -1.7212 -1.7212 -1.5447 -1.5447 -1.5350 -1.5350 -1.1680 -1.1680 -1.1512 -1.1512 -1.1246 -1.1246 -1.0044 -1.0044 -0.7027 -0.7027 -0.6896 -0.6896 0.5819 0.5819 0.5845 0.5845 0.9739 0.9739 0.9882 0.9882 1.6017 1.6017 1.6163 1.6163 2.3609 2.3609 2.3753 2.3753 2.5837 2.5837 2.5857 2.5857 2.9369 2.9369 2.9581 2.9581 3.4976 3.4976 3.5045 3.5045 3.7437 3.7437 3.7482 3.7482 3.7515 3.7515 3.7621 3.7621 4.0799 4.0799 4.0810 4.0810 4.1483 4.1483 4.1719 4.1719 8.3885 8.3885 8.3981 8.3981 10.6448 10.6448 10.6470 10.6470 12.8099 12.8099 12.8447 12.8447 13.1715 13.1715 13.1866 13.1866 13.3239 13.3239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.0000 ( 22225 PWs) bands (ev): -37.3921 -37.3921 -37.3870 -37.3870 -37.3847 -37.3847 -37.3797 -37.3797 -13.1515 -13.1512 -12.9629 -12.9625 -12.2017 -12.2016 -12.0882 -12.0882 -11.6155 -11.6153 -11.5699 -11.5686 -11.3027 -11.3014 -11.2521 -11.2519 -2.2495 -2.1976 -2.0256 -2.0041 -1.9297 -1.9285 -1.8343 -1.8067 -1.6791 -1.6549 -1.4943 -1.4831 -1.3847 -1.3682 -1.2675 -1.2470 -1.1647 -1.1013 -1.0934 -1.0702 -1.0437 -1.0276 -0.9503 -0.9201 0.4086 0.4417 0.8799 0.8895 1.0141 1.0553 1.2841 1.2907 1.3174 1.3441 1.4798 1.4877 2.3793 2.3870 2.5231 2.5287 2.6921 2.7043 3.0140 3.0167 3.1520 3.1625 3.2606 3.2710 3.3466 3.3524 3.4177 3.4183 3.4206 3.4260 3.6885 3.6961 3.9456 3.9472 3.9915 3.9928 4.0450 4.0473 4.1430 4.1526 4.2629 4.2647 4.2764 4.2870 7.3240 7.3253 9.5180 9.5205 9.8529 9.8584 11.5154 11.5168 11.9349 11.9387 12.1153 12.1699 12.4140 12.4231 12.7952 12.8097 12.9196 12.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876 0.1931 ( 22209 PWs) bands (ev): -37.3914 -37.3914 -37.3879 -37.3879 -37.3838 -37.3838 -37.3804 -37.3804 -13.1124 -13.1117 -12.9738 -12.9733 -12.2135 -12.2134 -12.1283 -12.1269 -11.6017 -11.6006 -11.5717 -11.5703 -11.2952 -11.2941 -11.2594 -11.2590 -2.3821 -2.3679 -2.2969 -2.2725 -1.8118 -1.7987 -1.7471 -1.7101 -1.6533 -1.6174 -1.5322 -1.4982 -1.2587 -1.2042 -1.1809 -1.1473 -1.1247 -1.0917 -1.0683 -1.0329 -0.9252 -0.8793 -0.8328 -0.7871 0.5017 0.5302 0.7864 0.8267 0.8926 0.9064 1.1397 1.1479 1.4220 1.4843 1.7221 1.7417 2.2333 2.2395 2.3085 2.3188 2.6692 2.6802 2.8288 2.8392 2.9423 2.9461 3.1702 3.1814 3.3849 3.3884 3.5045 3.5081 3.6399 3.6448 3.6593 3.6620 3.7756 3.7858 3.9303 3.9355 4.0464 4.0495 4.1630 4.1670 4.2250 4.2286 4.2506 4.2589 7.7416 7.7457 9.3853 9.3972 9.9144 9.9195 11.2193 11.2229 12.2580 12.2864 12.5366 12.5451 12.5700 12.5932 12.9392 12.9974 13.0056 13.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1876-0.3863 ( 22170 PWs) bands (ev): -37.3897 -37.3897 -37.3897 -37.3897 -37.3820 -37.3820 -37.3820 -37.3820 -13.0288 -13.0288 -13.0285 -13.0285 -12.1963 -12.1963 -12.1948 -12.1948 -11.5811 -11.5811 -11.5796 -11.5796 -11.2772 -11.2772 -11.2765 -11.2765 -2.4489 -2.4489 -2.4426 -2.4426 -1.7696 -1.7696 -1.7199 -1.7199 -1.5696 -1.5696 -1.5397 -1.5397 -1.1927 -1.1927 -1.1287 -1.1287 -1.0962 -1.0962 -1.0133 -1.0133 -0.6740 -0.6740 -0.6476 -0.6476 0.6864 0.6864 0.7085 0.7085 0.9929 0.9929 1.0174 1.0174 1.5465 1.5465 1.5605 1.5605 2.1718 2.1718 2.1865 2.1865 2.5258 2.5258 2.5287 2.5287 3.0684 3.0684 3.0785 3.0785 3.4653 3.4653 3.4720 3.4720 3.7364 3.7364 3.7447 3.7447 3.7702 3.7702 3.7800 3.7800 4.0415 4.0415 4.0561 4.0561 4.2437 4.2437 4.2551 4.2551 8.5754 8.5754 8.5857 8.5857 10.6010 10.6010 10.6036 10.6036 12.7134 12.7134 12.7467 12.7467 12.9911 12.9911 13.0354 13.0354 13.2732 13.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751-0.0000 ( 22222 PWs) bands (ev): -37.3921 -37.3921 -37.3869 -37.3869 -37.3847 -37.3847 -37.3797 -37.3797 -13.0778 -13.0772 -13.0024 -13.0019 -12.1960 -12.1959 -12.0947 -12.0946 -11.6335 -11.6335 -11.6032 -11.6026 -11.2960 -11.2953 -11.2581 -11.2579 -2.2264 -2.1665 -2.1180 -2.0748 -1.9373 -1.9366 -1.8503 -1.8301 -1.6565 -1.6338 -1.4997 -1.4884 -1.3952 -1.3842 -1.2773 -1.2653 -1.1529 -1.1205 -1.0853 -1.0777 -1.0028 -0.9799 -0.9521 -0.9338 0.5566 0.5844 0.9145 0.9348 1.1303 1.1391 1.1823 1.1860 1.5026 1.5079 1.6903 1.7003 2.0374 2.0378 2.4849 2.4891 2.5372 2.5399 3.0513 3.0553 3.0976 3.0983 3.2218 3.2302 3.3398 3.3431 3.4346 3.4357 3.5080 3.5118 3.5493 3.5525 3.9892 3.9893 4.0193 4.0314 4.0657 4.0739 4.0852 4.0953 4.1915 4.1979 4.3287 4.3318 8.2228 8.2266 9.2464 9.2507 9.7979 9.8020 11.3854 11.3857 11.9560 11.9565 12.0091 12.0464 12.3292 12.3339 12.3898 12.3959 12.7973 12.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751 0.1931 ( 22218 PWs) bands (ev): -37.3914 -37.3914 -37.3878 -37.3878 -37.3838 -37.3838 -37.3804 -37.3804 -13.0502 -13.0494 -12.9942 -12.9935 -12.2119 -12.2111 -12.1401 -12.1396 -11.6218 -11.6205 -11.6030 -11.6018 -11.2900 -11.2892 -11.2631 -11.2624 -2.3867 -2.3677 -2.3457 -2.3189 -1.8055 -1.8001 -1.7414 -1.7053 -1.6837 -1.6659 -1.5458 -1.5039 -1.2337 -1.1991 -1.1655 -1.1525 -1.1288 -1.0967 -1.0638 -1.0544 -0.8787 -0.8487 -0.8184 -0.7755 0.6604 0.6965 0.8154 0.8626 1.0724 1.0943 1.2318 1.2447 1.4274 1.4723 1.8101 1.8250 1.9366 1.9433 2.0521 2.0611 2.5338 2.5387 2.8840 2.8897 2.9510 2.9565 3.0969 3.1031 3.3827 3.3899 3.5401 3.5413 3.5650 3.5748 3.6670 3.6758 3.8639 3.8701 3.9521 3.9595 4.0734 4.0809 4.0985 4.1097 4.2386 4.2436 4.3239 4.3319 8.4838 8.4893 9.4394 9.4450 9.7240 9.7257 11.1208 11.1267 11.9479 11.9841 12.2363 12.2579 12.5514 12.5844 12.8500 12.8829 12.9118 12.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3751-0.3863 ( 22212 PWs) bands (ev): -37.3896 -37.3896 -37.3896 -37.3896 -37.3821 -37.3821 -37.3821 -37.3821 -13.0030 -13.0030 -13.0027 -13.0027 -12.2066 -12.2066 -12.2059 -12.2059 -11.6069 -11.6069 -11.6053 -11.6053 -11.2761 -11.2761 -11.2750 -11.2750 -2.4728 -2.4728 -2.4697 -2.4697 -1.7687 -1.7687 -1.7255 -1.7255 -1.5954 -1.5954 -1.5649 -1.5649 -1.1824 -1.1824 -1.1219 -1.1219 -1.0806 -1.0806 -1.0315 -1.0315 -0.6207 -0.6207 -0.5878 -0.5878 0.8899 0.8899 0.9277 0.9277 1.0510 1.0510 1.0983 1.0983 1.4818 1.4818 1.4943 1.4943 1.8562 1.8562 1.8700 1.8700 2.5724 2.5724 2.5806 2.5806 2.9146 2.9146 2.9227 2.9227 3.5901 3.5901 3.6019 3.6019 3.7409 3.7409 3.7459 3.7459 3.8288 3.8288 3.8302 3.8302 3.9736 3.9736 3.9910 3.9910 4.3304 4.3304 4.3353 4.3353 9.0061 9.0061 9.0147 9.0147 10.4151 10.4151 10.4224 10.4224 12.2635 12.2635 12.2810 12.2810 13.0468 13.0469 13.0935 13.0936 13.2174 13.2176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 22221 PWs) bands (ev): -37.3914 -37.3914 -37.3863 -37.3863 -37.3853 -37.3853 -37.3804 -37.3804 -13.1451 -13.1451 -12.9560 -12.9560 -12.1945 -12.1945 -12.0972 -12.0972 -11.5984 -11.5984 -11.5514 -11.5514 -11.3224 -11.3224 -11.2688 -11.2688 -2.3051 -2.3051 -2.1659 -2.1659 -1.9150 -1.9150 -1.8398 -1.8398 -1.7193 -1.7193 -1.5353 -1.5353 -1.3553 -1.3553 -1.2628 -1.2628 -1.1850 -1.1850 -1.0990 -1.0990 -1.0313 -1.0313 -0.8027 -0.8027 0.4272 0.4272 0.7662 0.7662 1.1851 1.1851 1.3780 1.3780 1.4279 1.4279 1.4867 1.4867 2.4171 2.4171 2.5324 2.5324 2.6676 2.6676 2.9067 2.9067 3.2542 3.2542 3.3190 3.3190 3.3333 3.3333 3.3620 3.3620 3.5254 3.5254 3.9169 3.9169 3.9301 3.9301 3.9644 3.9644 4.0762 4.0762 4.2217 4.2217 4.2315 4.2315 4.2429 4.2429 7.4160 7.4160 9.4536 9.4536 9.9879 9.9879 11.5311 11.5311 11.7252 11.7252 11.9515 11.9515 12.0411 12.0411 12.7183 12.7183 12.8611 12.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1931 ( 22185 PWs) bands (ev): -37.3907 -37.3907 -37.3872 -37.3872 -37.3844 -37.3844 -37.3810 -37.3810 -13.1063 -13.1055 -12.9674 -12.9668 -12.2082 -12.2080 -12.1333 -12.1315 -11.5855 -11.5848 -11.5540 -11.5532 -11.3148 -11.3147 -11.2769 -11.2769 -2.4543 -2.4478 -2.3478 -2.3413 -1.8533 -1.8308 -1.8072 -1.7676 -1.7099 -1.6588 -1.5055 -1.4405 -1.3044 -1.2522 -1.2304 -1.2239 -1.1714 -1.1389 -1.1026 -1.0799 -0.8755 -0.8501 -0.6875 -0.6825 0.5156 0.5181 0.8182 0.8184 0.9739 0.9949 1.0957 1.1068 1.5992 1.6558 1.7123 1.7243 2.2231 2.2408 2.3710 2.3767 2.6793 2.6963 2.7766 2.7769 2.9829 2.9876 3.1531 3.1661 3.4523 3.4570 3.5226 3.5273 3.6528 3.6582 3.7987 3.8062 3.8489 3.8552 3.9929 4.0015 4.0406 4.0436 4.0983 4.1058 4.2079 4.2084 4.2387 4.2492 7.8245 7.8254 9.4614 9.4711 9.8991 9.9051 11.2422 11.2479 11.9129 11.9177 12.3137 12.3233 12.4512 12.4617 12.7666 12.7741 13.1461 13.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3863 ( 22184 PWs) bands (ev): -37.3890 -37.3890 -37.3890 -37.3890 -37.3827 -37.3827 -37.3827 -37.3827 -13.0227 -13.0226 -13.0226 -13.0219 -12.1953 -12.1948 -12.1938 -12.1932 -11.5660 -11.5638 -11.5637 -11.5635 -11.2971 -11.2969 -11.2952 -11.2950 -2.5488 -2.5380 -2.4712 -2.4593 -1.8476 -1.7783 -1.7766 -1.7510 -1.6691 -1.6114 -1.4999 -1.4220 -1.2419 -1.2419 -1.2062 -1.1687 -1.1662 -1.1206 -1.1073 -1.0661 -0.6801 -0.6157 -0.5552 -0.5326 0.7292 0.7355 0.7481 0.7510 1.0197 1.0211 1.0372 1.0385 1.5967 1.6213 1.6293 1.6336 2.0842 2.0888 2.0916 2.0965 2.6796 2.6814 2.6814 2.6893 3.0176 3.0253 3.0346 3.0401 3.5340 3.5407 3.5424 3.5497 3.7573 3.7651 3.7653 3.7782 3.8213 3.8408 3.8430 3.8434 4.0839 4.0914 4.0919 4.1007 4.1564 4.1600 4.1658 4.1672 8.6523 8.6536 8.6560 8.6616 10.6014 10.6022 10.6045 10.6049 12.3161 12.3319 12.3350 12.3389 13.0644 13.0995 13.1124 13.1259 13.4293 13.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1876-0.0000 ( 22210 PWs) bands (ev): -37.3914 -37.3914 -37.3863 -37.3863 -37.3854 -37.3854 -37.3804 -37.3804 -13.1178 -13.1174 -12.9621 -12.9618 -12.1919 -12.1919 -12.1002 -12.1001 -11.6061 -11.6060 -11.5741 -11.5732 -11.3212 -11.3200 -11.2725 -11.2723 -2.3286 -2.2914 -2.1958 -2.1850 -1.9139 -1.9126 -1.8425 -1.8405 -1.7311 -1.6910 -1.5534 -1.5253 -1.3635 -1.3364 -1.2779 -1.2516 -1.1941 -1.1824 -1.1006 -1.0998 -1.0367 -1.0119 -0.8362 -0.8252 0.4366 0.4535 0.8353 0.8600 1.2704 1.2732 1.3341 1.3356 1.4115 1.4143 1.5050 1.5117 2.4547 2.4572 2.5257 2.5278 2.5877 2.6090 2.9520 2.9603 3.2071 3.2075 3.2295 3.2329 3.3460 3.3521 3.4868 3.4869 3.5802 3.5829 3.7647 3.7665 3.9686 3.9693 3.9807 3.9857 4.0665 4.0701 4.1435 4.1493 4.1698 4.1706 4.2470 4.2554 7.7768 7.7789 9.5019 9.5029 9.9362 9.9393 11.4908 11.4920 11.5918 11.6240 11.8765 11.8803 12.0218 12.0405 12.5099 12.5165 12.7268 12.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1876 0.1931 ( 22191 PWs) bands (ev): -37.3907 -37.3907 -37.3872 -37.3872 -37.3844 -37.3844 -37.3810 -37.3810 -13.0820 -13.0812 -12.9673 -12.9666 -12.2069 -12.2066 -12.1376 -12.1361 -11.5956 -11.5948 -11.5743 -11.5734 -11.3143 -11.3134 -11.2799 -11.2796 -2.4746 -2.4505 -2.3791 -2.3503 -1.8591 -1.8285 -1.8010 -1.7646 -1.7067 -1.6729 -1.5091 -1.4455 -1.2985 -1.2758 -1.2115 -1.2049 -1.1683 -1.1413 -1.0995 -1.0824 -0.8693 -0.8314 -0.7020 -0.6894 0.5263 0.5417 0.8999 0.9274 1.0087 1.0340 1.1598 1.1703 1.5410 1.5980 1.7210 1.7489 2.1247 2.1432 2.3232 2.3398 2.6246 2.6375 2.8159 2.8177 2.9895 2.9993 3.2354 3.2415 3.3902 3.3970 3.4828 3.4920 3.6403 3.6448 3.7979 3.8034 3.8765 3.8831 3.9887 3.9975 4.0311 4.0400 4.1179 4.1229 4.2159 4.2185 4.2368 4.2436 8.1122 8.1127 9.4766 9.4854 9.9382 9.9432 11.1830 11.1898 11.7661 11.7904 12.2142 12.2481 12.3483 12.3602 12.7496 12.7624 12.8929 12.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1876-0.3863 ( 22198 PWs) bands (ev): -37.3890 -37.3890 -37.3890 -37.3890 -37.3827 -37.3827 -37.3827 -37.3827 -13.0094 -13.0090 -13.0080 -13.0075 -12.1992 -12.1991 -12.1960 -12.1956 -11.5825 -11.5805 -11.5779 -11.5773 -11.2990 -11.2976 -11.2972 -11.2947 -2.5642 -2.5552 -2.4881 -2.4758 -1.8540 -1.7754 -1.7657 -1.7568 -1.6728 -1.6342 -1.5064 -1.4321 -1.2787 -1.2178 -1.2014 -1.1655 -1.1322 -1.1256 -1.0909 -1.0785 -0.6419 -0.6043 -0.5298 -0.5104 0.7987 0.8070 0.8269 0.8281 1.0080 1.0142 1.1147 1.1224 1.5480 1.5817 1.5991 1.6149 1.9318 1.9438 2.0945 2.1074 2.5687 2.5712 2.6047 2.6075 3.0623 3.0669 3.2333 3.2346 3.3635 3.3665 3.5402 3.5474 3.6839 3.6943 3.7811 3.7875 3.8486 3.8567 3.8736 3.8815 4.1062 4.1114 4.1228 4.1255 4.2069 4.2091 4.2239 4.2282 8.7951 8.7954 8.8180 8.8241 10.5734 10.5766 10.5932 10.5984 12.0049 12.0256 12.3654 12.3894 12.9651 12.9779 13.0282 13.0681 13.1180 13.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3751-0.0000 ( 22204 PWs) bands (ev): -37.3914 -37.3914 -37.3862 -37.3862 -37.3854 -37.3854 -37.3804 -37.3804 -13.0535 -13.0529 -12.9910 -12.9905 -12.1873 -12.1873 -12.1054 -12.1053 -11.6215 -11.6213 -11.6074 -11.6071 -11.3185 -11.3178 -11.2779 -11.2778 -2.3130 -2.2802 -2.2345 -2.2306 -1.9207 -1.9176 -1.8596 -1.8583 -1.7177 -1.6865 -1.5570 -1.5377 -1.3638 -1.3479 -1.2961 -1.2741 -1.1847 -1.1755 -1.0986 -1.0929 -1.0212 -1.0169 -0.8712 -0.8611 0.5940 0.6089 0.8748 0.8923 1.2375 1.2433 1.3115 1.3169 1.5201 1.5224 1.7339 1.7343 2.2980 2.2983 2.4396 2.4454 2.5505 2.5538 2.9785 2.9873 3.0964 3.0994 3.1483 3.1492 3.3512 3.3528 3.4760 3.4780 3.6802 3.6819 3.6950 3.6991 3.9658 3.9672 3.9898 3.9909 4.0613 4.0652 4.1312 4.1400 4.1858 4.1892 4.2756 4.2790 8.5097 8.5104 9.3384 9.3400 9.8458 9.8477 11.2896 11.2912 11.6364 11.6594 11.8197 11.8248 11.8527 11.8635 12.0964 12.1047 12.7995 12.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3751 0.1931 ( 22203 PWs) bands (ev): -37.3907 -37.3907 -37.3872 -37.3872 -37.3845 -37.3845 -37.3811 -37.3811 -13.0275 -13.0267 -12.9811 -12.9804 -12.2043 -12.2035 -12.1458 -12.1451 -11.6140 -11.6130 -11.6055 -11.6048 -11.3129 -11.3122 -11.2841 -11.2835 -2.4849 -2.4698 -2.4016 -2.3821 -1.8788 -1.8278 -1.7918 -1.7630 -1.7133 -1.6844 -1.5244 -1.4653 -1.3072 -1.2728 -1.2055 -1.1851 -1.1542 -1.1394 -1.0972 -1.0880 -0.8432 -0.8305 -0.7158 -0.7076 0.6685 0.6875 0.8562 0.8794 1.1578 1.1734 1.3172 1.3380 1.4823 1.5377 1.8321 1.8428 2.0442 2.0624 2.1561 2.1723 2.4616 2.4714 2.7908 2.7963 3.0378 3.0420 3.2060 3.2168 3.2619 3.2696 3.5177 3.5237 3.6857 3.6925 3.7450 3.7494 3.9021 3.9068 3.9501 3.9525 4.0828 4.0899 4.1658 4.1679 4.2447 4.2527 4.2804 4.2847 8.7287 8.7317 9.4893 9.4931 9.8439 9.8472 11.0600 11.0727 11.6414 11.6526 11.8653 11.8888 12.2306 12.2497 12.5097 12.5259 12.9287 12.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3751-0.3863 ( 22224 PWs) bands (ev): -37.3890 -37.3890 -37.3890 -37.3890 -37.3827 -37.3827 -37.3827 -37.3827 -12.9856 -12.9851 -12.9845 -12.9841 -12.2047 -12.2046 -12.2027 -12.2024 -11.6070 -11.6050 -11.6038 -11.6030 -11.3000 -11.2986 -11.2982 -11.2965 -2.5854 -2.5795 -2.5133 -2.4999 -1.8708 -1.7823 -1.7633 -1.7436 -1.6727 -1.6619 -1.5337 -1.4676 -1.2909 -1.2107 -1.1795 -1.1367 -1.1215 -1.1169 -1.0867 -1.0858 -0.5845 -0.5796 -0.4936 -0.4788 0.8754 0.8763 0.9002 0.9032 1.1156 1.1354 1.2514 1.2609 1.5076 1.5324 1.5412 1.5650 1.8097 1.8106 2.0593 2.0769 2.4283 2.4328 2.5438 2.5469 3.0533 3.0631 3.0677 3.0710 3.4538 3.4547 3.4614 3.4676 3.7624 3.7702 3.8023 3.8059 3.8640 3.8706 3.8787 3.8819 4.0879 4.0892 4.0995 4.1047 4.3048 4.3101 4.3235 4.3242 9.1567 9.1567 9.1710 9.1762 10.4425 10.4478 10.4633 10.4742 11.7659 11.7670 11.9774 12.0085 12.7850 12.7854 12.8455 12.8668 13.0997 13.0999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 22190 PWs) bands (ev): -37.3895 -37.3895 -37.3872 -37.3872 -37.3844 -37.3844 -37.3822 -37.3822 -13.0598 -13.0598 -12.9851 -12.9851 -12.1662 -12.1662 -12.1291 -12.1291 -11.5857 -11.5857 -11.5684 -11.5684 -11.3336 -11.3336 -11.3092 -11.3092 -2.4215 -2.4215 -2.3839 -2.3839 -1.9135 -1.9135 -1.8819 -1.8819 -1.7257 -1.7257 -1.6433 -1.6433 -1.3707 -1.3707 -1.3300 -1.3300 -1.1853 -1.1853 -1.1504 -1.1504 -0.9365 -0.9365 -0.8245 -0.8245 0.6236 0.6236 0.7189 0.7189 1.4587 1.4587 1.5070 1.5070 1.6043 1.6043 1.9506 1.9506 2.3339 2.3339 2.4014 2.4014 2.5646 2.5646 2.7462 2.7462 3.0308 3.0308 3.1220 3.1220 3.2868 3.2868 3.3558 3.3558 3.7322 3.7322 3.8430 3.8430 4.0288 4.0288 4.1108 4.1108 4.1945 4.1945 4.2015 4.2015 4.2198 4.2198 4.3971 4.3971 8.4850 8.4850 9.2601 9.2601 10.4049 10.4049 11.0931 11.0931 11.1323 11.1323 11.3603 11.3603 11.9912 11.9912 12.2635 12.2635 12.6949 12.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1931 ( 22205 PWs) bands (ev): -37.3889 -37.3889 -37.3868 -37.3868 -37.3849 -37.3849 -37.3828 -37.3828 -13.0327 -13.0319 -12.9774 -12.9767 -12.1899 -12.1893 -12.1608 -12.1594 -11.5783 -11.5782 -11.5666 -11.5664 -11.3306 -11.3304 -11.3134 -11.3133 -2.5733 -2.5709 -2.4847 -2.4785 -1.9209 -1.8877 -1.8282 -1.8273 -1.7411 -1.7185 -1.5516 -1.5212 -1.3547 -1.3278 -1.2650 -1.2459 -1.1791 -1.1725 -1.1418 -1.1314 -0.8081 -0.8068 -0.6508 -0.6375 0.6971 0.7019 0.8235 0.8244 1.2632 1.2655 1.2971 1.3232 1.7137 1.7280 2.0511 2.0511 2.1115 2.1350 2.1607 2.1878 2.7018 2.7109 2.7160 2.7183 2.9014 2.9129 2.9685 2.9696 3.3538 3.3576 3.4011 3.4076 3.7015 3.7036 3.7641 3.7670 3.9775 3.9788 4.0261 4.0316 4.0809 4.0872 4.1591 4.1687 4.3623 4.3626 4.4627 4.4657 8.7690 8.7734 9.5329 9.5387 10.0971 10.1023 10.8248 10.8353 11.3349 11.3381 11.6066 11.6077 12.4512 12.4703 12.5760 12.6267 12.8073 12.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3863 ( 22210 PWs) bands (ev): -37.3874 -37.3874 -37.3874 -37.3874 -37.3843 -37.3843 -37.3843 -37.3843 -12.9864 -12.9863 -12.9859 -12.9854 -12.2034 -12.2028 -12.2025 -12.2018 -11.5697 -11.5686 -11.5670 -11.5665 -11.3235 -11.3229 -11.3222 -11.3217 -2.6686 -2.6658 -2.5750 -2.5685 -1.9099 -1.8634 -1.8293 -1.8228 -1.6837 -1.6677 -1.5178 -1.4882 -1.3372 -1.2829 -1.2619 -1.2547 -1.1768 -1.1668 -1.1124 -1.1031 -0.6169 -0.5919 -0.4541 -0.4508 0.9802 0.9904 0.9941 1.0217 1.1028 1.1438 1.1577 1.1612 1.6062 1.6073 1.6096 1.6134 2.0795 2.0945 2.1012 2.1031 2.5972 2.5973 2.5993 2.6005 2.9750 2.9767 2.9836 2.9930 3.4798 3.4814 3.4850 3.4943 3.7170 3.7189 3.7209 3.7260 3.9180 3.9187 3.9266 3.9285 4.0204 4.0251 4.0389 4.0424 4.4740 4.4763 4.4774 4.4793 9.3542 9.3564 9.3580 9.3630 10.2652 10.2680 10.2702 10.2733 11.7566 11.7644 11.7757 11.7791 12.8444 12.8671 12.8960 12.8978 13.3213 13.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1876-0.0000 ( 22162 PWs) bands (ev): -37.3895 -37.3895 -37.3872 -37.3872 -37.3844 -37.3844 -37.3822 -37.3822 -13.0419 -13.0417 -12.9803 -12.9802 -12.1653 -12.1653 -12.1303 -12.1303 -11.5948 -11.5942 -11.5840 -11.5839 -11.3377 -11.3371 -11.3134 -11.3133 -2.4376 -2.4161 -2.4037 -2.3843 -1.9171 -1.9091 -1.8861 -1.8801 -1.7444 -1.7006 -1.6636 -1.6258 -1.3804 -1.3475 -1.3402 -1.3086 -1.1797 -1.1792 -1.1476 -1.1453 -0.9793 -0.9647 -0.8743 -0.8640 0.6189 0.6218 0.7511 0.7667 1.4218 1.4304 1.5064 1.5085 1.6674 1.6816 1.9427 1.9504 2.4087 2.4165 2.5337 2.5404 2.5784 2.5860 2.7550 2.7638 2.9946 3.0022 3.1305 3.1329 3.3323 3.3351 3.3750 3.3819 3.7480 3.7509 3.8375 3.8395 3.8796 3.8798 3.9235 3.9241 4.1563 4.1570 4.2053 4.2087 4.2773 4.2773 4.4298 4.4342 8.7255 8.7310 9.4162 9.4183 10.2944 10.2962 10.9098 10.9140 11.0649 11.0922 11.3455 11.3717 11.8488 11.8488 12.0705 12.0724 12.6482 12.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1876 0.1931 ( 22196 PWs) bands (ev): -37.3889 -37.3889 -37.3868 -37.3868 -37.3849 -37.3849 -37.3828 -37.3828 -13.0163 -13.0155 -12.9707 -12.9699 -12.1882 -12.1874 -12.1614 -12.1601 -11.5891 -11.5882 -11.5816 -11.5809 -11.3353 -11.3348 -11.3183 -11.3179 -2.5881 -2.5821 -2.4977 -2.4894 -1.9156 -1.8821 -1.8269 -1.8214 -1.7545 -1.7340 -1.5430 -1.5167 -1.3357 -1.3133 -1.2677 -1.2487 -1.1885 -1.1743 -1.1471 -1.1286 -0.8243 -0.8078 -0.6724 -0.6571 0.6670 0.6739 0.8149 0.8283 1.3110 1.3316 1.3581 1.3909 1.7775 1.7946 1.9897 2.0070 2.1540 2.1795 2.2063 2.2284 2.5746 2.5858 2.7235 2.7300 2.9770 2.9811 3.0702 3.0787 3.3194 3.3248 3.3890 3.3933 3.6778 3.6836 3.7489 3.7529 3.9114 3.9173 3.9504 3.9568 4.1375 4.1467 4.1573 4.1647 4.3741 4.3764 4.4685 4.4737 8.9647 8.9687 9.6326 9.6365 10.0951 10.1004 10.7522 10.7645 11.1934 11.2264 11.4901 11.5124 12.2431 12.2692 12.4354 12.4802 12.7250 12.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1876-0.3863 ( 22196 PWs) bands (ev): -37.3874 -37.3874 -37.3874 -37.3874 -37.3843 -37.3843 -37.3843 -37.3843 -12.9749 -12.9746 -12.9737 -12.9735 -12.2027 -12.2027 -12.2005 -12.2003 -11.5830 -11.5818 -11.5794 -11.5789 -11.3291 -11.3282 -11.3279 -11.3262 -2.6828 -2.6808 -2.5900 -2.5837 -1.9030 -1.8566 -1.8209 -1.8196 -1.7090 -1.6975 -1.5111 -1.4846 -1.3197 -1.2653 -1.2648 -1.2432 -1.1887 -1.1830 -1.1116 -1.1110 -0.5940 -0.5774 -0.4383 -0.4356 0.8662 0.8679 0.9096 0.9103 1.2281 1.2595 1.2881 1.2977 1.6616 1.6670 1.6811 1.6815 2.0051 2.0290 2.1410 2.1514 2.4955 2.5063 2.5721 2.5764 3.0404 3.0423 3.0760 3.0790 3.3847 3.3896 3.3980 3.4037 3.6486 3.6558 3.6980 3.6983 3.9150 3.9175 3.9544 3.9553 4.1086 4.1091 4.1210 4.1261 4.4537 4.4555 4.4864 4.4928 9.4325 9.4363 9.4512 9.4569 10.2967 10.3001 10.3244 10.3308 11.4536 11.4900 11.6491 11.6654 12.7912 12.8072 12.8676 12.8900 12.9978 13.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3751-0.0000 ( 22204 PWs) bands (ev): -37.3895 -37.3895 -37.3872 -37.3872 -37.3844 -37.3844 -37.3822 -37.3822 -13.0046 -13.0043 -12.9796 -12.9795 -12.1636 -12.1636 -12.1323 -12.1323 -11.6134 -11.6127 -11.6091 -11.6086 -11.3421 -11.3418 -11.3188 -11.3187 -2.4355 -2.4223 -2.4115 -2.3998 -1.9164 -1.9154 -1.8927 -1.8906 -1.7417 -1.7105 -1.6633 -1.6372 -1.3698 -1.3520 -1.3429 -1.3263 -1.1729 -1.1684 -1.1454 -1.1385 -1.0208 -1.0171 -0.9271 -0.9233 0.7253 0.7265 0.7954 0.8057 1.3787 1.3827 1.4972 1.4976 1.8183 1.8322 1.9938 1.9972 2.4533 2.4562 2.5539 2.5634 2.6575 2.6594 2.7701 2.7767 3.0172 3.0236 3.1042 3.1089 3.2729 3.2745 3.4508 3.4545 3.6318 3.6329 3.7049 3.7069 3.8247 3.8262 3.9549 3.9553 4.1049 4.1055 4.1676 4.1707 4.3678 4.3686 4.4622 4.4658 9.1969 9.1996 9.5423 9.5429 10.1779 10.1787 10.6582 10.6591 10.9562 10.9707 11.2977 11.3160 11.6630 11.6637 11.7574 11.7593 12.6185 12.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3751 0.1931 ( 22174 PWs) bands (ev): -37.3888 -37.3888 -37.3868 -37.3868 -37.3848 -37.3848 -37.3828 -37.3828 -12.9835 -12.9826 -12.9650 -12.9641 -12.1852 -12.1843 -12.1626 -12.1617 -11.6094 -11.6083 -11.6055 -11.6048 -11.3412 -11.3409 -11.3246 -11.3244 -2.6031 -2.6002 -2.5131 -2.5080 -1.9175 -1.8803 -1.8282 -1.8190 -1.7646 -1.7564 -1.5399 -1.5213 -1.3149 -1.3039 -1.2747 -1.2543 -1.1912 -1.1668 -1.1495 -1.1256 -0.8382 -0.8302 -0.7018 -0.6897 0.7174 0.7241 0.7833 0.7910 1.3654 1.3822 1.4496 1.4619 1.9057 1.9217 2.0520 2.0652 2.2094 2.2441 2.2778 2.2971 2.4589 2.4702 2.6098 2.6171 3.0682 3.0742 3.1286 3.1327 3.2196 3.2294 3.2617 3.2721 3.6461 3.6552 3.6973 3.7062 3.9568 3.9607 4.0167 4.0225 4.0887 4.0950 4.1412 4.1478 4.4209 4.4228 4.4836 4.4877 9.3639 9.3666 9.7079 9.7104 10.1540 10.1584 10.6279 10.6418 11.0404 11.0649 11.2550 11.2693 11.9601 11.9737 12.0717 12.0863 12.7370 12.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3751-0.3863 ( 22200 PWs) bands (ev): -37.3873 -37.3873 -37.3873 -37.3873 -37.3843 -37.3843 -37.3843 -37.3843 -12.9551 -12.9547 -12.9541 -12.9539 -12.2007 -12.2006 -12.1992 -12.1990 -11.6049 -11.6036 -11.6024 -11.6017 -11.3363 -11.3355 -11.3351 -11.3339 -2.7025 -2.7016 -2.6123 -2.6064 -1.9043 -1.8557 -1.8204 -1.8065 -1.7336 -1.7329 -1.5228 -1.5002 -1.2996 -1.2723 -1.2578 -1.2179 -1.1768 -1.1760 -1.1213 -1.1126 -0.5567 -0.5544 -0.4141 -0.4126 0.7536 0.7541 0.7768 0.7783 1.3590 1.3762 1.4348 1.4384 1.7968 1.8079 1.8571 1.8759 2.0408 2.0692 2.1732 2.1740 2.3619 2.3726 2.4744 2.4860 3.0764 3.0844 3.1240 3.1253 3.1845 3.1908 3.2062 3.2084 3.7165 3.7221 3.7408 3.7427 3.9190 3.9229 3.9408 3.9414 4.1675 4.1713 4.1753 4.1801 4.4717 4.4760 4.4892 4.4965 9.6476 9.6502 9.6590 9.6635 10.3675 10.3680 10.4046 10.4089 11.1577 11.1804 11.2905 11.3049 12.3829 12.3934 12.4336 12.4379 12.9733 12.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5356 ev ! total energy = -543.80912248 Ry Harris-Foulkes estimate = -543.80912248 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.87216986 Ry hartree contribution = 145.33927941 Ry xc contribution = -133.98566274 Ry ewald contribution = -374.29056929 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Li2CdGeO4.save init_run : 20.66s CPU 11.88s WALL ( 1 calls) electrons : 492.12s CPU 334.09s WALL ( 1 calls) Called by init_run: wfcinit : 18.16s CPU 10.15s WALL ( 1 calls) potinit : 0.35s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 395.73s CPU 281.91s WALL ( 14 calls) sum_band : 88.06s CPU 47.02s WALL ( 14 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.46s CPU 0.24s WALL ( 15 calls) newd : 7.40s CPU 4.72s WALL ( 15 calls) mix_rho : 0.48s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.01s CPU 1.54s WALL ( 783 calls) cegterg : 372.44s CPU 269.72s WALL ( 378 calls) Called by sum_band: sum_band:bec : 5.12s CPU 2.59s WALL ( 378 calls) addusdens : 5.64s CPU 3.77s WALL ( 14 calls) Called by *egterg: h_psi : 257.38s CPU 169.97s WALL ( 1690 calls) s_psi : 21.46s CPU 15.32s WALL ( 1690 calls) g_psi : 0.78s CPU 0.59s WALL ( 1285 calls) cdiaghg : 39.22s CPU 37.79s WALL ( 1663 calls) cegterg:over : 16.04s CPU 15.96s WALL ( 1285 calls) cegterg:upda : 21.71s CPU 17.57s WALL ( 1285 calls) cegterg:last : 5.34s CPU 5.34s WALL ( 383 calls) cdiaghg:chol : 2.20s CPU 2.26s WALL ( 1663 calls) cdiaghg:inve : 1.72s CPU 1.69s WALL ( 1663 calls) cdiaghg:para : 2.90s CPU 3.01s WALL ( 3326 calls) Called by h_psi: h_psi:vloc : 207.07s CPU 135.11s WALL ( 1690 calls) h_psi:vnl : 48.09s CPU 33.35s WALL ( 1690 calls) add_vuspsi : 23.46s CPU 16.30s WALL ( 1690 calls) General routines calbec : 39.33s CPU 24.56s WALL ( 2068 calls) fft : 1.37s CPU 0.70s WALL ( 449 calls) ffts : 0.16s CPU 0.10s WALL ( 116 calls) fftw : 241.14s CPU 150.14s WALL ( 541760 calls) interpolate : 0.46s CPU 0.25s WALL ( 116 calls) Parallel routines fft_scatter : 94.13s CPU 63.00s WALL ( 542325 calls) PWSCF : 8m43.90s CPU 6m 0.98s WALL This run was terminated on: 15:46:58 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=