Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:52:40 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 64 41 11 9712 5011 725 Max 65 42 12 9729 5050 740 Sum 4675 3009 829 699855 361969 52659 bravais-lattice index = 14 lattice parameter (alat) = 7.8613 a.u. unit-cell volume = 4883.5343 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.861260 celldm(2)= 2.278846 celldm(3)= 4.411058 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.278846 0.000000 ) a(3) = ( 0.000000 0.000000 4.411058 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.438819 -0.000000 ) b(3) = ( 0.000000 0.000000 0.226703 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0755677), wk = 0.0555556 k( 3) = ( 0.0000000 0.1462729 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1462729 0.0755677), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0755677), wk = 0.1111111 k( 7) = ( 0.2500000 0.1462729 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1462729 0.0755677), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0755677), wk = 0.0555556 k( 11) = ( -0.5000000 0.1462729 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1462729 0.0755677), wk = 0.0555556 k( 13) = ( 0.0000000 0.1462729 -0.0755677), wk = 0.0555556 k( 14) = ( -0.2500000 0.1462729 -0.0755677), wk = 0.1111111 k( 15) = ( 0.5000000 0.1462729 -0.0755677), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 699855 G-vectors FFT dimensions: ( 54, 120, 225) Smooth grid: 361969 G-vectors FFT dimensions: ( 45, 96, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.04 Mb ( 1310, 202) NL pseudopotentials 6.00 Mb ( 655, 600) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9725) G-vector shells 0.04 Mb ( 4795) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.15 Mb ( 1310, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.70 Mb ( 600, 2, 202) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 167.97443, renormalised to 168.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 132.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 55.6 secs total energy = -1203.03210269 Ry Harris-Foulkes estimate = -1204.70796677 Ry estimated scf accuracy < 2.13453829 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.7 total cpu time spent up to now is 104.9 secs total energy = -1201.49666589 Ry Harris-Foulkes estimate = -1205.44416626 Ry estimated scf accuracy < 12.10645171 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 143.7 secs total energy = -1204.13627570 Ry Harris-Foulkes estimate = -1204.36409485 Ry estimated scf accuracy < 0.83158775 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 174.4 secs total energy = -1204.10993189 Ry Harris-Foulkes estimate = -1204.19411111 Ry estimated scf accuracy < 0.30674339 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.6 total cpu time spent up to now is 206.8 secs total energy = -1204.10710154 Ry Harris-Foulkes estimate = -1204.12951664 Ry estimated scf accuracy < 0.08312112 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 3.9 total cpu time spent up to now is 241.6 secs total energy = -1204.10983585 Ry Harris-Foulkes estimate = -1204.11514174 Ry estimated scf accuracy < 0.01559012 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-06, avg # of iterations = 5.3 total cpu time spent up to now is 281.9 secs total energy = -1204.11320294 Ry Harris-Foulkes estimate = -1204.11337060 Ry estimated scf accuracy < 0.00059607 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 4.9 total cpu time spent up to now is 340.3 secs total energy = -1204.11365893 Ry Harris-Foulkes estimate = -1204.11367785 Ry estimated scf accuracy < 0.00007015 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 381.6 secs total energy = -1204.11366607 Ry Harris-Foulkes estimate = -1204.11367744 Ry estimated scf accuracy < 0.00003001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 418.9 secs total energy = -1204.11367002 Ry Harris-Foulkes estimate = -1204.11367534 Ry estimated scf accuracy < 0.00001320 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.8 secs total energy = -1204.11367291 Ry Harris-Foulkes estimate = -1204.11367354 Ry estimated scf accuracy < 0.00000177 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.6 total cpu time spent up to now is 489.2 secs total energy = -1204.11367333 Ry Harris-Foulkes estimate = -1204.11367340 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 532.5 secs total energy = -1204.11367341 Ry Harris-Foulkes estimate = -1204.11367344 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 566.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45249 PWs) bands (ev): -52.4811 -52.4811 -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -24.4995 -24.4995 -24.4993 -24.4993 -24.4975 -24.4975 -24.4974 -24.4974 -24.3370 -24.3370 -24.3369 -24.3369 -24.3344 -24.3344 -24.3343 -24.3343 -24.2904 -24.2904 -24.2903 -24.2903 -24.2902 -24.2902 -24.2901 -24.2901 -14.3282 -14.3282 -14.3276 -14.3276 -14.0981 -14.0981 -14.0979 -14.0979 -12.9873 -12.9873 -12.9678 -12.9678 -12.9491 -12.9491 -12.9305 -12.9305 -11.1426 -11.1426 -11.1416 -11.1416 -11.1194 -11.1194 -11.1194 -11.1194 -6.5067 -6.5067 -6.4985 -6.4985 -6.3717 -6.3717 -6.3636 -6.3636 -5.8596 -5.8596 -5.8588 -5.8588 -5.8200 -5.8200 -5.8197 -5.8197 -5.1255 -5.1255 -5.1204 -5.1204 -5.0360 -5.0360 -5.0283 -5.0283 -4.4232 -4.4232 -4.4199 -4.4199 -4.3089 -4.3089 -4.3075 -4.3075 -3.9207 -3.9207 -3.9194 -3.9194 -3.8965 -3.8965 -3.8955 -3.8955 -3.3089 -3.3089 -3.2858 -3.2858 -3.2811 -3.2811 -3.2643 -3.2643 -2.4436 -2.4436 -2.4196 -2.4196 -2.1016 -2.1016 -2.0024 -2.0024 -1.7344 -1.7344 -1.6566 -1.6566 -1.6039 -1.6039 -1.5011 -1.5011 -1.4706 -1.4706 -1.3838 -1.3838 -1.2835 -1.2835 -1.2728 -1.2728 -0.6135 -0.6135 -0.6079 -0.6079 -0.3538 -0.3538 -0.2935 -0.2935 -0.0242 -0.0242 0.0566 0.0566 0.0858 0.0858 0.1439 0.1439 0.3082 0.3082 0.3916 0.3916 0.4167 0.4167 0.4238 0.4238 0.5940 0.5940 0.6614 0.6614 0.9659 0.9659 1.0342 1.0342 1.0783 1.0783 1.1019 1.1019 1.2382 1.2382 1.2383 1.2383 1.6917 1.6917 1.8650 1.8650 3.3549 3.3549 3.4887 3.4887 3.7303 3.7303 3.7490 3.7490 3.7495 3.7495 4.1812 4.1812 5.2248 5.2248 5.4000 5.4000 5.6374 5.6374 5.9174 5.9174 6.1472 6.1472 6.2409 6.2409 7.0711 7.0711 7.1002 7.1002 7.5784 7.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0756 ( 45242 PWs) bands (ev): -52.4811 -52.4811 -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -24.4995 -24.4995 -24.4993 -24.4993 -24.4975 -24.4975 -24.4974 -24.4974 -24.3371 -24.3371 -24.3369 -24.3369 -24.3344 -24.3344 -24.3343 -24.3343 -24.2904 -24.2904 -24.2903 -24.2903 -24.2902 -24.2902 -24.2901 -24.2901 -14.3281 -14.3281 -14.3277 -14.3277 -14.0980 -14.0980 -14.0979 -14.0979 -12.9838 -12.9838 -12.9749 -12.9749 -12.9423 -12.9423 -12.9338 -12.9338 -11.1423 -11.1423 -11.1418 -11.1418 -11.1194 -11.1194 -11.1194 -11.1194 -6.5048 -6.5048 -6.5007 -6.5007 -6.3696 -6.3696 -6.3655 -6.3655 -5.8594 -5.8594 -5.8590 -5.8590 -5.8199 -5.8199 -5.8197 -5.8197 -5.1243 -5.1243 -5.1217 -5.1217 -5.0340 -5.0340 -5.0302 -5.0302 -4.4224 -4.4224 -4.4207 -4.4207 -4.3086 -4.3086 -4.3079 -4.3079 -3.9204 -3.9204 -3.9197 -3.9197 -3.8963 -3.8963 -3.8958 -3.8958 -3.3043 -3.3043 -3.2910 -3.2910 -3.2781 -3.2781 -3.2672 -3.2672 -2.4362 -2.4362 -2.4242 -2.4242 -2.0826 -2.0826 -2.0340 -2.0340 -1.7075 -1.7075 -1.6691 -1.6691 -1.5940 -1.5940 -1.5550 -1.5550 -1.4225 -1.4225 -1.3910 -1.3910 -1.2808 -1.2808 -1.2753 -1.2753 -0.6085 -0.6085 -0.6059 -0.6059 -0.3442 -0.3442 -0.3134 -0.3134 -0.0106 -0.0106 0.0243 0.0243 0.1121 0.1121 0.1357 0.1357 0.3234 0.3234 0.3650 0.3650 0.4174 0.4174 0.4251 0.4251 0.6124 0.6124 0.6457 0.6457 0.9885 0.9885 1.0228 1.0228 1.0837 1.0837 1.0955 1.0955 1.2383 1.2383 1.2384 1.2384 1.7338 1.7338 1.8208 1.8208 3.3730 3.3730 3.4365 3.4365 3.6804 3.6804 3.7167 3.7167 3.9349 3.9349 4.1125 4.1125 5.2652 5.2652 5.3539 5.3539 5.7067 5.7067 5.8485 5.8485 6.1536 6.1536 6.1996 6.1996 7.1053 7.1053 7.1237 7.1237 7.6674 7.6674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.0000 ( 45229 PWs) bands (ev): -52.4811 -52.4811 -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -24.4995 -24.4995 -24.4993 -24.4993 -24.4975 -24.4975 -24.4974 -24.4974 -24.3370 -24.3370 -24.3369 -24.3369 -24.3344 -24.3344 -24.3343 -24.3343 -24.2904 -24.2904 -24.2903 -24.2903 -24.2902 -24.2902 -24.2901 -24.2901 -14.3279 -14.3279 -14.3276 -14.3276 -14.0982 -14.0982 -14.0981 -14.0981 -12.9824 -12.9824 -12.9727 -12.9727 -12.9445 -12.9445 -12.9352 -12.9352 -11.1368 -11.1368 -11.1361 -11.1361 -11.1252 -11.1252 -11.1250 -11.1250 -6.5046 -6.5046 -6.5005 -6.5005 -6.3697 -6.3697 -6.3657 -6.3657 -5.8593 -5.8593 -5.8588 -5.8588 -5.8200 -5.8200 -5.8198 -5.8198 -5.1235 -5.1235 -5.1210 -5.1210 -5.0342 -5.0342 -5.0304 -5.0304 -4.4213 -4.4213 -4.4197 -4.4197 -4.3092 -4.3092 -4.3085 -4.3085 -3.9202 -3.9202 -3.9196 -3.9196 -3.8964 -3.8964 -3.8959 -3.8959 -3.3006 -3.3006 -3.2941 -3.2941 -3.2752 -3.2752 -3.2606 -3.2606 -2.4374 -2.4374 -2.4256 -2.4256 -2.0849 -2.0849 -2.0409 -2.0409 -1.7011 -1.7011 -1.6636 -1.6636 -1.5892 -1.5892 -1.5227 -1.5227 -1.4736 -1.4736 -1.4394 -1.4394 -1.2850 -1.2850 -1.2820 -1.2820 -0.5507 -0.5507 -0.5055 -0.5055 -0.4163 -0.4163 -0.3526 -0.3526 -0.0010 -0.0010 0.0538 0.0538 0.0749 0.0749 0.1182 0.1182 0.3095 0.3095 0.3429 0.3429 0.4250 0.4250 0.4562 0.4562 0.6843 0.6843 0.7289 0.7289 0.8450 0.8450 0.9481 0.9481 1.1206 1.1206 1.1340 1.1340 1.2006 1.2006 1.2043 1.2043 1.8322 1.8322 1.9311 1.9311 3.2118 3.2118 3.3191 3.3191 3.6008 3.6008 3.7742 3.7742 3.9084 3.9084 4.1275 4.1275 5.5288 5.5288 5.6534 5.6534 5.8070 5.8070 5.8306 5.8306 6.3908 6.3908 6.4120 6.4120 6.6084 6.6084 6.6694 6.6694 7.4475 7.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463 0.0756 ( 45218 PWs) bands (ev): -52.4811 -52.4811 -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -24.4995 -24.4995 -24.4993 -24.4993 -24.4975 -24.4975 -24.4974 -24.4974 -24.3370 -24.3370 -24.3369 -24.3369 -24.3344 -24.3344 -24.3343 -24.3343 -24.2904 -24.2904 -24.2903 -24.2903 -24.2902 -24.2902 -24.2900 -24.2900 -14.3278 -14.3278 -14.3277 -14.3277 -14.0982 -14.0982 -14.0981 -14.0981 -12.9804 -12.9804 -12.9756 -12.9756 -12.9417 -12.9417 -12.9372 -12.9372 -11.1366 -11.1366 -11.1362 -11.1362 -11.1251 -11.1251 -11.1250 -11.1250 -6.5036 -6.5036 -6.5016 -6.5016 -6.3687 -6.3687 -6.3667 -6.3667 -5.8592 -5.8592 -5.8589 -5.8589 -5.8200 -5.8200 -5.8198 -5.8198 -5.1229 -5.1229 -5.1216 -5.1216 -5.0333 -5.0333 -5.0314 -5.0314 -4.4209 -4.4209 -4.4201 -4.4201 -4.3090 -4.3090 -4.3087 -4.3087 -3.9201 -3.9201 -3.9197 -3.9197 -3.8963 -3.8963 -3.8960 -3.8960 -3.2958 -3.2958 -3.2850 -3.2850 -3.2820 -3.2820 -3.2679 -3.2679 -2.4359 -2.4359 -2.4298 -2.4298 -2.0729 -2.0729 -2.0507 -2.0507 -1.6885 -1.6885 -1.6700 -1.6700 -1.5761 -1.5761 -1.5411 -1.5411 -1.4678 -1.4678 -1.4469 -1.4469 -1.2844 -1.2844 -1.2829 -1.2829 -0.5398 -0.5398 -0.5176 -0.5176 -0.3988 -0.3988 -0.3676 -0.3676 0.0080 0.0080 0.0314 0.0314 0.0945 0.0945 0.1122 0.1122 0.3112 0.3112 0.3274 0.3274 0.4402 0.4402 0.4566 0.4566 0.6930 0.6930 0.7155 0.7155 0.8717 0.8717 0.9232 0.9232 1.1238 1.1238 1.1305 1.1305 1.2016 1.2016 1.2035 1.2035 1.8588 1.8588 1.9083 1.9083 3.2207 3.2207 3.2687 3.2687 3.6497 3.6497 3.7241 3.7241 3.9932 3.9932 4.0962 4.0962 5.5723 5.5723 5.6420 5.6420 5.7679 5.7679 5.7976 5.7976 6.3536 6.3536 6.3811 6.3811 6.6632 6.6632 6.6925 6.6925 7.4916 7.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 45200 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -52.4808 -52.4808 -24.4999 -24.4999 -24.4998 -24.4998 -24.4986 -24.4986 -24.4985 -24.4985 -24.3377 -24.3377 -24.3376 -24.3376 -24.3359 -24.3359 -24.3357 -24.3357 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -24.2902 -24.2902 -14.2664 -14.2664 -14.2661 -14.2661 -14.1020 -14.1020 -14.1018 -14.1018 -12.9498 -12.9498 -12.9372 -12.9372 -12.9224 -12.9224 -12.9102 -12.9102 -11.1099 -11.1099 -11.1095 -11.1095 -11.1016 -11.1016 -11.1007 -11.1007 -6.4847 -6.4847 -6.4829 -6.4829 -6.3894 -6.3894 -6.3862 -6.3862 -5.8511 -5.8511 -5.8492 -5.8492 -5.8155 -5.8155 -5.8131 -5.8131 -5.1219 -5.1219 -5.1178 -5.1178 -5.0556 -5.0556 -5.0542 -5.0542 -4.4256 -4.4256 -4.4202 -4.4202 -4.3409 -4.3409 -4.3374 -4.3374 -3.9336 -3.9336 -3.9315 -3.9315 -3.8650 -3.8650 -3.8610 -3.8610 -3.2034 -3.2034 -3.1916 -3.1916 -3.1164 -3.1164 -3.1137 -3.1137 -2.3766 -2.3766 -2.3634 -2.3634 -2.1340 -2.1340 -2.0928 -2.0928 -2.0119 -2.0119 -2.0071 -2.0071 -1.7228 -1.7228 -1.7121 -1.7121 -1.4290 -1.4290 -1.4203 -1.4203 -1.2959 -1.2959 -1.2920 -1.2920 -0.5781 -0.5781 -0.4644 -0.4644 -0.4603 -0.4603 -0.3575 -0.3575 -0.3044 -0.3044 -0.2831 -0.2831 -0.2299 -0.2299 -0.1572 -0.1572 0.4551 0.4551 0.4687 0.4687 0.4814 0.4814 0.5308 0.5308 0.6571 0.6571 0.7239 0.7239 0.8075 0.8075 0.8213 0.8213 0.8789 0.8789 0.9455 0.9455 0.9735 0.9735 1.0348 1.0348 2.2181 2.2181 2.2885 2.2885 3.7207 3.7207 3.7298 3.7298 3.7619 3.7619 3.7752 3.7752 4.2397 4.2397 4.4728 4.4728 5.7908 5.7908 5.8100 5.8100 5.9473 5.9473 6.0178 6.0178 6.0314 6.0314 6.1026 6.1026 6.4979 6.4979 6.5999 6.5999 6.6678 6.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.0756 ( 45246 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -52.4808 -52.4808 -24.5000 -24.5000 -24.4998 -24.4998 -24.4986 -24.4986 -24.4985 -24.4985 -24.3377 -24.3377 -24.3376 -24.3376 -24.3359 -24.3359 -24.3357 -24.3357 -24.2905 -24.2905 -24.2903 -24.2903 -24.2903 -24.2903 -24.2902 -24.2902 -14.2664 -14.2664 -14.2662 -14.2662 -14.1020 -14.1020 -14.1019 -14.1019 -12.9475 -12.9475 -12.9417 -12.9417 -12.9181 -12.9181 -12.9124 -12.9124 -11.1099 -11.1099 -11.1096 -11.1096 -11.1016 -11.1016 -11.1007 -11.1007 -6.4846 -6.4846 -6.4829 -6.4829 -6.3887 -6.3887 -6.3869 -6.3869 -5.8511 -5.8511 -5.8492 -5.8492 -5.8151 -5.8151 -5.8135 -5.8135 -5.1210 -5.1210 -5.1188 -5.1188 -5.0554 -5.0554 -5.0544 -5.0544 -4.4243 -4.4243 -4.4215 -4.4215 -4.3401 -4.3401 -4.3381 -4.3381 -3.9335 -3.9335 -3.9315 -3.9315 -3.8642 -3.8642 -3.8619 -3.8619 -3.2005 -3.2005 -3.1944 -3.1944 -3.1162 -3.1162 -3.1139 -3.1139 -2.3744 -2.3744 -2.3673 -2.3673 -2.1222 -2.1222 -2.1010 -2.1010 -2.0126 -2.0126 -2.0089 -2.0089 -1.7206 -1.7206 -1.7144 -1.7144 -1.4272 -1.4272 -1.4224 -1.4224 -1.2957 -1.2957 -1.2919 -1.2919 -0.5735 -0.5735 -0.4823 -0.4823 -0.4315 -0.4315 -0.3715 -0.3715 -0.2959 -0.2959 -0.2709 -0.2709 -0.2518 -0.2518 -0.1623 -0.1623 0.4482 0.4482 0.4600 0.4600 0.5024 0.5024 0.5321 0.5321 0.6713 0.6713 0.7053 0.7053 0.8107 0.8107 0.8198 0.8198 0.8926 0.8926 0.9371 0.9371 0.9765 0.9765 1.0275 1.0275 2.2352 2.2352 2.2704 2.2704 3.7182 3.7182 3.7229 3.7229 3.7654 3.7654 3.7720 3.7720 4.3011 4.3011 4.4172 4.4172 5.7804 5.7804 5.8192 5.8192 5.9733 5.9733 6.0191 6.0191 6.0452 6.0452 6.0935 6.0935 6.4415 6.4415 6.6212 6.6212 6.6634 6.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1463-0.0000 ( 45186 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -52.4808 -52.4808 -24.4999 -24.4999 -24.4998 -24.4998 -24.4986 -24.4986 -24.4985 -24.4985 -24.3377 -24.3377 -24.3376 -24.3376 -24.3359 -24.3359 -24.3357 -24.3357 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -24.2901 -24.2901 -14.2663 -14.2663 -14.2660 -14.2660 -14.1021 -14.1021 -14.1020 -14.1020 -12.9467 -12.9467 -12.9404 -12.9404 -12.9194 -12.9194 -12.9133 -12.9133 -11.1078 -11.1078 -11.1073 -11.1073 -11.1036 -11.1036 -11.1029 -11.1029 -6.4844 -6.4844 -6.4829 -6.4829 -6.3888 -6.3888 -6.3869 -6.3869 -5.8507 -5.8507 -5.8494 -5.8494 -5.8152 -5.8152 -5.8136 -5.8136 -5.1217 -5.1217 -5.1173 -5.1173 -5.0561 -5.0561 -5.0541 -5.0541 -4.4248 -4.4248 -4.4199 -4.4199 -4.3410 -4.3410 -4.3382 -4.3382 -3.9335 -3.9335 -3.9316 -3.9316 -3.8649 -3.8649 -3.8611 -3.8611 -3.1996 -3.1996 -3.1927 -3.1927 -3.1155 -3.1155 -3.1133 -3.1133 -2.3786 -2.3786 -2.3673 -2.3673 -2.1340 -2.1340 -2.1150 -2.1150 -2.0152 -2.0152 -2.0133 -2.0133 -1.6939 -1.6939 -1.6860 -1.6860 -1.4395 -1.4395 -1.4203 -1.4203 -1.3123 -1.3123 -1.2907 -1.2907 -0.5236 -0.5236 -0.4594 -0.4594 -0.4216 -0.4216 -0.3747 -0.3747 -0.3290 -0.3290 -0.2713 -0.2713 -0.2326 -0.2326 -0.2103 -0.2103 0.4489 0.4489 0.4719 0.4719 0.4971 0.4971 0.5360 0.5360 0.6228 0.6228 0.6401 0.6401 0.7088 0.7088 0.7257 0.7257 0.9889 0.9889 1.0160 1.0160 1.0454 1.0454 1.0768 1.0768 2.2767 2.2767 2.3066 2.3066 3.5354 3.5354 3.5608 3.5608 3.7994 3.7994 3.8226 3.8226 4.3775 4.3775 4.4860 4.4860 5.8128 5.8128 5.8658 5.8658 6.0093 6.0093 6.0539 6.0539 6.1219 6.1219 6.2167 6.2167 6.4304 6.4304 6.5332 6.5332 6.6353 6.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1463 0.0756 ( 45198 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -52.4808 -52.4808 -24.4999 -24.4999 -24.4998 -24.4998 -24.4986 -24.4986 -24.4985 -24.4985 -24.3377 -24.3377 -24.3376 -24.3376 -24.3359 -24.3359 -24.3357 -24.3357 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -24.2901 -24.2901 -14.2662 -14.2662 -14.2661 -14.2661 -14.1021 -14.1021 -14.1020 -14.1020 -12.9453 -12.9453 -12.9422 -12.9422 -12.9176 -12.9176 -12.9146 -12.9146 -11.1078 -11.1078 -11.1074 -11.1074 -11.1036 -11.1036 -11.1029 -11.1029 -6.4842 -6.4842 -6.4832 -6.4832 -6.3884 -6.3884 -6.3874 -6.3874 -5.8506 -5.8506 -5.8495 -5.8495 -5.8149 -5.8149 -5.8139 -5.8139 -5.1207 -5.1207 -5.1184 -5.1184 -5.0557 -5.0557 -5.0546 -5.0546 -4.4236 -4.4236 -4.4211 -4.4211 -4.3403 -4.3403 -4.3388 -4.3388 -3.9331 -3.9331 -3.9319 -3.9319 -3.8640 -3.8640 -3.8620 -3.8620 -3.1978 -3.1978 -3.1943 -3.1943 -3.1152 -3.1152 -3.1137 -3.1137 -2.3756 -2.3756 -2.3696 -2.3696 -2.1322 -2.1322 -2.1221 -2.1221 -2.0131 -2.0131 -2.0103 -2.0103 -1.6923 -1.6923 -1.6882 -1.6882 -1.4341 -1.4341 -1.4242 -1.4242 -1.3084 -1.3084 -1.2973 -1.2973 -0.5200 -0.5200 -0.4488 -0.4488 -0.4200 -0.4200 -0.3877 -0.3877 -0.3154 -0.3154 -0.2715 -0.2715 -0.2429 -0.2429 -0.2196 -0.2196 0.4521 0.4521 0.4658 0.4658 0.5135 0.5135 0.5329 0.5329 0.6231 0.6231 0.6309 0.6309 0.7152 0.7152 0.7252 0.7252 0.9922 0.9922 1.0106 1.0106 1.0504 1.0504 1.0711 1.0711 2.2844 2.2844 2.2994 2.2994 3.5373 3.5373 3.5495 3.5495 3.8082 3.8082 3.8195 3.8195 4.4066 4.4066 4.4612 4.4612 5.8313 5.8313 5.8640 5.8640 6.0115 6.0115 6.0608 6.0608 6.1120 6.1120 6.1755 6.1755 6.4629 6.4629 6.5265 6.5265 6.6404 6.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 45200 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4808 -52.4808 -52.4808 -52.4808 -24.5001 -24.5001 -24.5001 -24.5001 -24.5000 -24.5000 -24.5000 -24.5000 -24.3379 -24.3379 -24.3379 -24.3379 -24.3377 -24.3377 -24.3377 -24.3377 -24.2904 -24.2904 -24.2904 -24.2904 -24.2902 -24.2902 -24.2902 -24.2902 -14.1549 -14.1549 -14.1549 -14.1549 -14.1548 -14.1548 -14.1548 -14.1548 -12.9034 -12.9034 -12.9034 -12.9034 -12.8979 -12.8979 -12.8979 -12.8979 -11.0830 -11.0830 -11.0830 -11.0830 -11.0767 -11.0767 -11.0767 -11.0767 -6.4400 -6.4400 -6.4400 -6.4400 -6.4352 -6.4352 -6.4352 -6.4352 -5.8295 -5.8295 -5.8295 -5.8295 -5.8267 -5.8267 -5.8267 -5.8267 -5.1051 -5.1051 -5.1051 -5.1051 -5.0983 -5.0983 -5.0983 -5.0983 -4.4027 -4.4027 -4.4027 -4.4027 -4.3942 -4.3942 -4.3942 -4.3942 -3.9110 -3.9110 -3.9110 -3.9110 -3.9072 -3.9072 -3.9072 -3.9072 -3.0213 -3.0213 -3.0213 -3.0213 -3.0090 -3.0090 -3.0090 -3.0090 -2.3257 -2.3257 -2.3257 -2.3257 -2.3092 -2.3092 -2.3092 -2.3092 -1.9274 -1.9274 -1.9274 -1.9274 -1.7799 -1.7799 -1.7799 -1.7799 -1.5162 -1.5162 -1.5162 -1.5162 -1.3759 -1.3759 -1.3759 -1.3759 -0.7324 -0.7324 -0.7324 -0.7324 -0.5651 -0.5651 -0.5651 -0.5651 -0.3015 -0.3015 -0.3015 -0.3015 -0.2954 -0.2954 -0.2954 -0.2954 0.3211 0.3211 0.3211 0.3211 0.4990 0.4990 0.4990 0.4990 0.6101 0.6101 0.6101 0.6101 0.7069 0.7069 0.7069 0.7069 0.7772 0.7772 0.7772 0.7772 1.1257 1.1257 1.1257 1.1257 3.5798 3.5798 3.5798 3.5798 3.6575 3.6575 3.6575 3.6575 3.7892 3.7892 3.7892 3.7892 4.0520 4.0520 4.0520 4.0520 5.2877 5.2877 5.2877 5.2877 5.3989 5.3989 5.3989 5.3989 5.8379 5.8379 5.8379 5.8379 5.8972 5.8972 5.8972 5.8972 7.0058 7.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0756 ( 45172 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4808 -52.4808 -52.4808 -52.4808 -24.5001 -24.5001 -24.5001 -24.5001 -24.4999 -24.4999 -24.4999 -24.4999 -24.3379 -24.3379 -24.3379 -24.3379 -24.3377 -24.3377 -24.3377 -24.3377 -24.2904 -24.2904 -24.2904 -24.2904 -24.2902 -24.2902 -24.2902 -24.2902 -14.1549 -14.1549 -14.1549 -14.1549 -14.1548 -14.1548 -14.1548 -14.1548 -12.9034 -12.9034 -12.9034 -12.9034 -12.8979 -12.8979 -12.8979 -12.8979 -11.0830 -11.0830 -11.0830 -11.0830 -11.0767 -11.0767 -11.0767 -11.0767 -6.4400 -6.4400 -6.4399 -6.4399 -6.4353 -6.4353 -6.4352 -6.4352 -5.8295 -5.8295 -5.8294 -5.8294 -5.8268 -5.8268 -5.8267 -5.8267 -5.1052 -5.1052 -5.1050 -5.1050 -5.0984 -5.0984 -5.0983 -5.0983 -4.4029 -4.4029 -4.4027 -4.4027 -4.3942 -4.3942 -4.3941 -4.3941 -3.9120 -3.9120 -3.9108 -3.9108 -3.9074 -3.9074 -3.9062 -3.9062 -3.0196 -3.0196 -3.0186 -3.0186 -3.0116 -3.0116 -3.0106 -3.0106 -2.3397 -2.3397 -2.3362 -2.3362 -2.3014 -2.3014 -2.2970 -2.2970 -1.9186 -1.9186 -1.9171 -1.9171 -1.7846 -1.7846 -1.7845 -1.7845 -1.5158 -1.5158 -1.5146 -1.5146 -1.3844 -1.3844 -1.3812 -1.3812 -0.7339 -0.7339 -0.7305 -0.7305 -0.5606 -0.5606 -0.5600 -0.5600 -0.3083 -0.3083 -0.3066 -0.3066 -0.2907 -0.2907 -0.2873 -0.2873 0.3202 0.3202 0.3213 0.3213 0.4997 0.4997 0.5010 0.5010 0.6097 0.6097 0.6098 0.6098 0.6843 0.6843 0.6843 0.6843 0.7967 0.7967 0.7970 0.7970 1.1257 1.1257 1.1260 1.1260 3.5745 3.5745 3.5756 3.5756 3.6654 3.6654 3.6667 3.6667 3.7894 3.7894 3.7896 3.7896 4.0479 4.0479 4.0483 4.0483 5.2430 5.2430 5.2440 5.2440 5.4468 5.4468 5.4498 5.4498 5.8276 5.8276 5.8347 5.8347 5.8986 5.8986 5.9033 5.9033 6.9967 6.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1463 0.0000 ( 45254 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4808 -52.4808 -52.4808 -52.4808 -24.5001 -24.5001 -24.5001 -24.5001 -24.5000 -24.5000 -24.5000 -24.5000 -24.3379 -24.3379 -24.3379 -24.3379 -24.3378 -24.3378 -24.3378 -24.3378 -24.2904 -24.2904 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -14.1549 -14.1549 -14.1549 -14.1549 -14.1548 -14.1548 -14.1548 -14.1548 -12.9020 -12.9020 -12.9020 -12.9020 -12.8993 -12.8993 -12.8993 -12.8993 -11.0814 -11.0814 -11.0814 -11.0814 -11.0783 -11.0783 -11.0783 -11.0783 -6.4388 -6.4388 -6.4388 -6.4388 -6.4364 -6.4364 -6.4364 -6.4364 -5.8288 -5.8288 -5.8288 -5.8288 -5.8274 -5.8274 -5.8274 -5.8274 -5.1035 -5.1035 -5.1035 -5.1035 -5.1001 -5.1001 -5.1001 -5.1001 -4.4006 -4.4006 -4.4006 -4.4006 -4.3963 -4.3963 -4.3963 -4.3963 -3.9103 -3.9103 -3.9103 -3.9103 -3.9077 -3.9077 -3.9077 -3.9077 -3.0186 -3.0186 -3.0186 -3.0186 -3.0120 -3.0120 -3.0120 -3.0120 -2.3298 -2.3298 -2.3298 -2.3298 -2.3139 -2.3139 -2.3139 -2.3139 -1.8844 -1.8844 -1.8844 -1.8844 -1.8069 -1.8069 -1.8069 -1.8069 -1.4900 -1.4900 -1.4900 -1.4900 -1.4254 -1.4254 -1.4254 -1.4254 -0.6998 -0.6998 -0.6998 -0.6998 -0.6163 -0.6163 -0.6163 -0.6163 -0.2917 -0.2917 -0.2917 -0.2917 -0.2867 -0.2867 -0.2867 -0.2867 0.4244 0.4244 0.4245 0.4245 0.5245 0.5245 0.5245 0.5245 0.5719 0.5719 0.5719 0.5719 0.6496 0.6496 0.6496 0.6496 0.8532 0.8532 0.8532 0.8532 1.0372 1.0372 1.0373 1.0373 3.5120 3.5120 3.5120 3.5120 3.5406 3.5406 3.5406 3.5406 3.9226 3.9226 3.9226 3.9226 4.0755 4.0755 4.0755 4.0755 5.3575 5.3575 5.3575 5.3575 5.4184 5.4184 5.4184 5.4184 5.8274 5.8274 5.8275 5.8275 5.8455 5.8455 5.8456 5.8456 6.8598 6.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1463 0.0756 ( 45264 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4808 -52.4808 -52.4808 -52.4808 -24.5001 -24.5001 -24.5001 -24.5001 -24.5000 -24.5000 -24.5000 -24.5000 -24.3379 -24.3379 -24.3379 -24.3379 -24.3378 -24.3378 -24.3378 -24.3378 -24.2904 -24.2904 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -14.1549 -14.1549 -14.1549 -14.1549 -14.1548 -14.1548 -14.1548 -14.1548 -12.9020 -12.9020 -12.9020 -12.9020 -12.8993 -12.8993 -12.8993 -12.8993 -11.0814 -11.0814 -11.0814 -11.0814 -11.0783 -11.0783 -11.0783 -11.0783 -6.4388 -6.4388 -6.4388 -6.4388 -6.4364 -6.4364 -6.4364 -6.4364 -5.8288 -5.8288 -5.8288 -5.8288 -5.8274 -5.8274 -5.8274 -5.8274 -5.1035 -5.1035 -5.1035 -5.1035 -5.1001 -5.1001 -5.1001 -5.1001 -4.4011 -4.4011 -4.4010 -4.4010 -4.3959 -4.3959 -4.3958 -4.3958 -3.9120 -3.9120 -3.9109 -3.9109 -3.9071 -3.9071 -3.9060 -3.9060 -3.0181 -3.0181 -3.0178 -3.0178 -3.0128 -3.0128 -3.0125 -3.0125 -2.3327 -2.3327 -2.3321 -2.3321 -2.3117 -2.3117 -2.3111 -2.3111 -1.8808 -1.8808 -1.8807 -1.8807 -1.8108 -1.8108 -1.8107 -1.8107 -1.4891 -1.4891 -1.4886 -1.4886 -1.4276 -1.4276 -1.4268 -1.4268 -0.7006 -0.7006 -0.6994 -0.6994 -0.6136 -0.6136 -0.6134 -0.6134 -0.2995 -0.2995 -0.2982 -0.2982 -0.2804 -0.2804 -0.2799 -0.2799 0.4242 0.4242 0.4248 0.4248 0.5243 0.5243 0.5250 0.5250 0.5686 0.5686 0.5691 0.5691 0.6460 0.6460 0.6466 0.6466 0.8577 0.8577 0.8579 0.8579 1.0380 1.0380 1.0381 1.0381 3.5102 3.5102 3.5107 3.5107 3.5421 3.5421 3.5426 3.5426 3.9225 3.9225 3.9226 3.9226 4.0755 4.0755 4.0755 4.0755 5.3304 5.3304 5.3308 5.3308 5.4452 5.4452 5.4459 5.4459 5.8117 5.8117 5.8169 5.8169 5.8564 5.8564 5.8603 5.8603 6.8474 6.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.0756 ( 45218 PWs) bands (ev): -52.4811 -52.4811 -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -24.4995 -24.4995 -24.4993 -24.4993 -24.4975 -24.4975 -24.4974 -24.4974 -24.3371 -24.3371 -24.3369 -24.3369 -24.3344 -24.3344 -24.3343 -24.3343 -24.2904 -24.2904 -24.2903 -24.2903 -24.2902 -24.2902 -24.2901 -24.2901 -14.3278 -14.3278 -14.3277 -14.3277 -14.0982 -14.0982 -14.0981 -14.0981 -12.9804 -12.9804 -12.9756 -12.9756 -12.9417 -12.9417 -12.9372 -12.9372 -11.1366 -11.1366 -11.1362 -11.1362 -11.1251 -11.1251 -11.1250 -11.1250 -6.5036 -6.5036 -6.5016 -6.5016 -6.3687 -6.3687 -6.3667 -6.3667 -5.8592 -5.8592 -5.8589 -5.8589 -5.8200 -5.8200 -5.8198 -5.8198 -5.1229 -5.1229 -5.1216 -5.1216 -5.0333 -5.0333 -5.0314 -5.0314 -4.4209 -4.4209 -4.4201 -4.4201 -4.3090 -4.3090 -4.3087 -4.3087 -3.9201 -3.9201 -3.9197 -3.9197 -3.8963 -3.8963 -3.8960 -3.8960 -3.2959 -3.2959 -3.2849 -3.2849 -3.2821 -3.2821 -3.2679 -3.2679 -2.4359 -2.4359 -2.4297 -2.4297 -2.0729 -2.0729 -2.0508 -2.0508 -1.6885 -1.6885 -1.6700 -1.6700 -1.5761 -1.5761 -1.5410 -1.5410 -1.4679 -1.4679 -1.4468 -1.4468 -1.2844 -1.2844 -1.2828 -1.2828 -0.5398 -0.5398 -0.5176 -0.5176 -0.3987 -0.3987 -0.3677 -0.3677 0.0080 0.0080 0.0314 0.0314 0.0945 0.0945 0.1122 0.1122 0.3112 0.3112 0.3274 0.3274 0.4401 0.4401 0.4567 0.4567 0.6930 0.6930 0.7155 0.7155 0.8717 0.8717 0.9232 0.9232 1.1238 1.1238 1.1304 1.1304 1.2017 1.2017 1.2035 1.2035 1.8588 1.8588 1.9083 1.9083 3.2207 3.2207 3.2687 3.2687 3.6498 3.6498 3.7241 3.7241 3.9932 3.9932 4.0962 4.0962 5.5723 5.5723 5.6420 5.6420 5.7678 5.7678 5.7978 5.7978 6.3535 6.3535 6.3811 6.3811 6.6632 6.6632 6.6925 6.6925 7.4917 7.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1463-0.0756 ( 45198 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4809 -52.4809 -52.4808 -52.4808 -24.5000 -24.5000 -24.4998 -24.4998 -24.4986 -24.4986 -24.4985 -24.4985 -24.3377 -24.3377 -24.3376 -24.3376 -24.3359 -24.3359 -24.3357 -24.3357 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -24.2901 -24.2901 -14.2662 -14.2662 -14.2661 -14.2661 -14.1021 -14.1021 -14.1020 -14.1020 -12.9453 -12.9453 -12.9422 -12.9422 -12.9176 -12.9176 -12.9146 -12.9146 -11.1078 -11.1078 -11.1074 -11.1074 -11.1036 -11.1036 -11.1029 -11.1029 -6.4842 -6.4842 -6.4832 -6.4832 -6.3884 -6.3884 -6.3874 -6.3874 -5.8506 -5.8506 -5.8495 -5.8495 -5.8149 -5.8149 -5.8139 -5.8139 -5.1207 -5.1207 -5.1184 -5.1184 -5.0557 -5.0557 -5.0546 -5.0546 -4.4236 -4.4236 -4.4211 -4.4211 -4.3403 -4.3403 -4.3388 -4.3388 -3.9331 -3.9331 -3.9319 -3.9319 -3.8640 -3.8640 -3.8620 -3.8620 -3.1978 -3.1978 -3.1943 -3.1943 -3.1152 -3.1152 -3.1137 -3.1137 -2.3756 -2.3756 -2.3697 -2.3697 -2.1322 -2.1322 -2.1221 -2.1221 -2.0131 -2.0131 -2.0103 -2.0103 -1.6923 -1.6923 -1.6882 -1.6882 -1.4341 -1.4341 -1.4242 -1.4242 -1.3085 -1.3085 -1.2973 -1.2973 -0.5200 -0.5200 -0.4488 -0.4488 -0.4200 -0.4200 -0.3877 -0.3877 -0.3154 -0.3154 -0.2716 -0.2716 -0.2429 -0.2429 -0.2196 -0.2196 0.4521 0.4521 0.4657 0.4657 0.5135 0.5135 0.5329 0.5329 0.6231 0.6231 0.6310 0.6310 0.7152 0.7152 0.7252 0.7252 0.9922 0.9922 1.0106 1.0106 1.0504 1.0504 1.0711 1.0711 2.2844 2.2844 2.2994 2.2994 3.5373 3.5373 3.5495 3.5495 3.8082 3.8082 3.8195 3.8195 4.4067 4.4067 4.4612 4.4612 5.8312 5.8312 5.8640 5.8640 6.0115 6.0115 6.0608 6.0608 6.1119 6.1119 6.1755 6.1755 6.4629 6.4629 6.5266 6.5266 6.6404 6.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1463-0.0756 ( 45264 PWs) bands (ev): -52.4810 -52.4810 -52.4810 -52.4810 -52.4808 -52.4808 -52.4808 -52.4808 -24.5001 -24.5001 -24.5001 -24.5001 -24.5000 -24.5000 -24.5000 -24.5000 -24.3379 -24.3379 -24.3379 -24.3379 -24.3378 -24.3378 -24.3378 -24.3378 -24.2904 -24.2904 -24.2904 -24.2904 -24.2903 -24.2903 -24.2903 -24.2903 -14.1549 -14.1549 -14.1549 -14.1549 -14.1548 -14.1548 -14.1548 -14.1548 -12.9020 -12.9020 -12.9020 -12.9020 -12.8993 -12.8993 -12.8993 -12.8993 -11.0814 -11.0814 -11.0814 -11.0814 -11.0783 -11.0783 -11.0783 -11.0783 -6.4388 -6.4388 -6.4388 -6.4388 -6.4364 -6.4364 -6.4364 -6.4364 -5.8288 -5.8288 -5.8288 -5.8288 -5.8274 -5.8274 -5.8274 -5.8274 -5.1035 -5.1035 -5.1035 -5.1035 -5.1001 -5.1001 -5.1001 -5.1001 -4.4011 -4.4011 -4.4010 -4.4010 -4.3959 -4.3959 -4.3958 -4.3958 -3.9120 -3.9120 -3.9109 -3.9109 -3.9071 -3.9071 -3.9060 -3.9060 -3.0181 -3.0181 -3.0178 -3.0178 -3.0128 -3.0128 -3.0125 -3.0125 -2.3327 -2.3327 -2.3321 -2.3321 -2.3117 -2.3117 -2.3111 -2.3111 -1.8808 -1.8808 -1.8807 -1.8807 -1.8108 -1.8108 -1.8107 -1.8107 -1.4891 -1.4891 -1.4886 -1.4886 -1.4276 -1.4276 -1.4268 -1.4268 -0.7006 -0.7006 -0.6994 -0.6994 -0.6136 -0.6136 -0.6134 -0.6134 -0.2995 -0.2995 -0.2982 -0.2982 -0.2804 -0.2804 -0.2799 -0.2799 0.4243 0.4243 0.4248 0.4248 0.5243 0.5243 0.5250 0.5250 0.5686 0.5686 0.5691 0.5691 0.6460 0.6460 0.6466 0.6466 0.8577 0.8577 0.8579 0.8579 1.0380 1.0380 1.0381 1.0381 3.5102 3.5102 3.5107 3.5107 3.5421 3.5421 3.5426 3.5426 3.9225 3.9225 3.9226 3.9226 4.0755 4.0755 4.0755 4.0755 5.3304 5.3304 5.3308 5.3308 5.4452 5.4452 5.4459 5.4459 5.8118 5.8118 5.8169 5.8169 5.8564 5.8564 5.8603 5.8603 6.8474 6.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.4776 ev ! total energy = -1204.11367343 Ry Harris-Foulkes estimate = -1204.11367344 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -724.85191162 Ry hartree contribution = 427.35475345 Ry xc contribution = -316.45705920 Ry ewald contribution = -590.15945607 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaHgCl3.save init_run : 11.83s CPU 12.22s WALL ( 1 calls) electrons : 536.20s CPU 551.15s WALL ( 1 calls) Called by init_run: wfcinit : 10.70s CPU 10.86s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 463.48s CPU 473.13s WALL ( 14 calls) sum_band : 66.71s CPU 69.46s WALL ( 14 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 15 calls) v_h : 0.05s CPU 0.03s WALL ( 15 calls) v_xc : 0.33s CPU 0.35s WALL ( 15 calls) newd : 5.35s CPU 8.02s WALL ( 15 calls) mix_rho : 0.32s CPU 0.33s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.83s CPU 1.81s WALL ( 435 calls) cegterg : 437.58s CPU 446.92s WALL ( 210 calls) Called by sum_band: sum_band:bec : 4.60s CPU 4.61s WALL ( 210 calls) addusdens : 3.70s CPU 6.11s WALL ( 14 calls) Called by *egterg: h_psi : 277.13s CPU 279.64s WALL ( 974 calls) s_psi : 36.82s CPU 36.75s WALL ( 974 calls) g_psi : 0.74s CPU 0.74s WALL ( 749 calls) cdiaghg : 61.52s CPU 61.85s WALL ( 959 calls) cegterg:over : 26.87s CPU 26.83s WALL ( 749 calls) cegterg:upda : 23.34s CPU 23.33s WALL ( 749 calls) cegterg:last : 8.70s CPU 8.73s WALL ( 210 calls) cdiaghg:chol : 2.99s CPU 3.11s WALL ( 959 calls) cdiaghg:inve : 2.46s CPU 2.48s WALL ( 959 calls) cdiaghg:para : 4.92s CPU 5.04s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 211.09s CPU 213.07s WALL ( 974 calls) h_psi:vnl : 64.42s CPU 64.96s WALL ( 974 calls) add_vuspsi : 32.48s CPU 32.98s WALL ( 974 calls) General routines calbec : 44.03s CPU 44.11s WALL ( 1184 calls) fft : 1.05s CPU 1.06s WALL ( 449 calls) ffts : 0.11s CPU 0.12s WALL ( 116 calls) fftw : 239.35s CPU 241.44s WALL ( 524988 calls) interpolate : 0.36s CPU 0.37s WALL ( 116 calls) Parallel routines fft_scatter : 125.08s CPU 126.31s WALL ( 525553 calls) PWSCF : 9m33.50s CPU 9m54.27s WALL This run was terminated on: 7: 2:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=