Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 3:44 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 46 37 10 3028 2248 325 Max 47 38 11 3035 2269 333 Sum 3317 2715 761 218361 162609 23661 bravais-lattice index = 14 lattice parameter (alat) = 8.2770 a.u. unit-cell volume = 3857.3132 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.277000 celldm(2)= 2.716895 celldm(3)= 2.821294 celldm(4)= 0.460900 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 2.716895 0.000000 ) a(3) = ( 0.000000 1.300334 2.503763 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.368067 -0.191156 ) b(3) = ( 0.000000 0.000000 0.399399 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.3584475 ) ( 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 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.3584475 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1331329), wk = 0.0444444 k( 3) = ( 0.0000000 0.1226891 -0.0637188), wk = 0.0444444 k( 4) = ( 0.0000000 0.1226891 0.0694141), wk = 0.0444444 k( 5) = ( 0.0000000 0.1226891 -0.1968517), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1331329), wk = 0.0888889 k( 8) = ( 0.2000000 0.1226891 -0.0637188), wk = 0.0888889 k( 9) = ( 0.2000000 0.1226891 0.0694141), wk = 0.0888889 k( 10) = ( 0.2000000 0.1226891 -0.1968517), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1331329), wk = 0.0888889 k( 13) = ( 0.4000000 0.1226891 -0.0637188), wk = 0.0888889 k( 14) = ( 0.4000000 0.1226891 0.0694141), wk = 0.0888889 k( 15) = ( 0.4000000 0.1226891 -0.1968517), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 218361 G-vectors FFT dimensions: ( 40, 108, 120) Smooth grid: 162609 G-vectors FFT dimensions: ( 36, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 572, 134) NL pseudopotentials 2.37 Mb ( 286, 544) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3031) G-vector shells 0.02 Mb ( 3031) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.68 Mb ( 572, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99931, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 7.3 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.7 total cpu time spent up to now is 39.1 secs total energy = -543.41180069 Ry Harris-Foulkes estimate = -543.86658544 Ry estimated scf accuracy < 0.63300692 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 5.3 total cpu time spent up to now is 61.0 secs total energy = -543.29712331 Ry Harris-Foulkes estimate = -543.99136678 Ry estimated scf accuracy < 1.72914148 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 4.1 total cpu time spent up to now is 82.0 secs total energy = -543.51721042 Ry Harris-Foulkes estimate = -543.78917960 Ry estimated scf accuracy < 1.08156350 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.9 total cpu time spent up to now is 96.6 secs total energy = -543.67439504 Ry Harris-Foulkes estimate = -543.70283527 Ry estimated scf accuracy < 0.09461314 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-05, avg # of iterations = 3.1 total cpu time spent up to now is 111.1 secs total energy = -543.68458917 Ry Harris-Foulkes estimate = -543.68699413 Ry estimated scf accuracy < 0.00873231 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-06, avg # of iterations = 8.0 total cpu time spent up to now is 129.8 secs total energy = -543.68544793 Ry Harris-Foulkes estimate = -543.68573826 Ry estimated scf accuracy < 0.00135435 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 5.0 total cpu time spent up to now is 145.2 secs total energy = -543.68552948 Ry Harris-Foulkes estimate = -543.68557471 Ry estimated scf accuracy < 0.00018481 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 160.3 secs total energy = -543.68556296 Ry Harris-Foulkes estimate = -543.68556572 Ry estimated scf accuracy < 0.00000616 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 178.0 secs total energy = -543.68556472 Ry Harris-Foulkes estimate = -543.68556530 Ry estimated scf accuracy < 0.00000169 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.0 total cpu time spent up to now is 196.0 secs total energy = -543.68556494 Ry Harris-Foulkes estimate = -543.68556500 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 210.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20253 PWs) bands (ev): -13.9166 -13.9166 -13.8365 -13.8365 -13.7473 -13.7473 -13.7399 -13.7399 -12.4991 -12.4991 -12.3924 -12.3924 -12.1778 -12.1778 -12.0391 -12.0391 -10.5626 -10.5626 -10.3255 -10.3255 -10.2650 -10.2650 -10.0861 -10.0861 -9.0986 -9.0986 -9.0099 -9.0099 -8.9738 -8.9738 -8.7193 -8.7193 -3.6859 -3.6859 -3.3464 -3.3464 -3.3106 -3.3106 -3.2975 -3.2975 -2.1686 -2.1686 -1.9052 -1.9052 -1.8210 -1.8210 -1.6310 -1.6310 -1.4428 -1.4428 -1.3663 -1.3663 -1.1482 -1.1482 -1.1369 -1.1369 -1.0214 -1.0214 -0.9407 -0.9407 -0.8564 -0.8564 -0.7509 -0.7509 -0.6711 -0.6711 -0.4547 -0.4547 -0.1418 -0.1418 0.1167 0.1167 0.1755 0.1755 0.3705 0.3705 0.3799 0.3799 0.4792 0.4792 0.6294 0.6294 0.7095 0.7095 0.8208 0.8208 1.0785 1.0785 1.1212 1.1212 1.1947 1.1947 1.2971 1.2971 1.4100 1.4100 1.5157 1.5157 1.7138 1.7138 1.8343 1.8343 2.0209 2.0209 2.0977 2.0977 2.2281 2.2281 2.3919 2.3919 2.5794 2.5794 2.8028 2.8028 2.9906 2.9906 3.0090 3.0090 3.1338 3.1338 5.6718 5.6718 5.7705 5.7705 5.9072 5.9072 6.0285 6.0285 7.5281 7.5281 7.9167 7.9168 8.0602 8.0604 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 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1331 ( 20270 PWs) bands (ev): -13.9148 -13.9148 -13.8367 -13.8367 -13.7471 -13.7471 -13.7422 -13.7422 -12.4993 -12.4993 -12.3925 -12.3925 -12.1780 -12.1780 -12.0384 -12.0384 -10.5146 -10.5146 -10.3308 -10.3308 -10.2858 -10.2858 -10.1365 -10.1365 -9.0668 -9.0668 -8.9943 -8.9943 -8.9281 -8.9281 -8.7825 -8.7825 -3.6730 -3.6730 -3.3758 -3.3758 -3.3291 -3.3291 -3.2898 -3.2898 -2.1729 -2.1729 -1.7827 -1.7827 -1.7302 -1.7302 -1.5973 -1.5973 -1.4938 -1.4938 -1.3912 -1.3912 -1.3537 -1.3537 -1.3139 -1.3139 -1.0080 -1.0080 -0.8896 -0.8896 -0.8533 -0.8533 -0.6967 -0.6967 -0.5060 -0.5060 -0.3281 -0.3281 -0.1591 -0.1591 0.1217 0.1217 0.1840 0.1840 0.3079 0.3079 0.3823 0.3823 0.4972 0.4972 0.5224 0.5224 0.5456 0.5456 0.8178 0.8178 0.9887 0.9887 1.1320 1.1320 1.2209 1.2209 1.2987 1.2987 1.4320 1.4320 1.6261 1.6261 1.7165 1.7165 1.8552 1.8552 2.0308 2.0308 2.2135 2.2135 2.2783 2.2783 2.3940 2.3940 2.5975 2.5975 2.7939 2.7939 2.8939 2.8939 2.9601 2.9601 3.1612 3.1612 5.6468 5.6468 5.6944 5.6944 5.8837 5.8837 6.0643 6.0643 7.7001 7.7003 7.9469 7.9470 7.9966 7.9973 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 0.9991 0.9991 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227-0.0637 ( 20292 PWs) bands (ev): -13.8992 -13.8992 -13.8600 -13.8600 -13.7424 -13.7424 -13.7396 -13.7396 -12.4788 -12.4788 -12.4282 -12.4282 -12.1336 -12.1336 -12.0670 -12.0670 -10.5095 -10.5095 -10.3919 -10.3919 -10.2235 -10.2235 -10.1344 -10.1344 -9.0739 -9.0739 -9.0296 -9.0296 -8.9022 -8.9022 -8.7762 -8.7762 -3.6040 -3.6040 -3.4263 -3.4263 -3.3239 -3.3239 -3.2901 -3.2901 -2.0731 -2.0731 -1.8877 -1.8877 -1.8402 -1.8402 -1.6660 -1.6660 -1.5058 -1.5058 -1.4855 -1.4855 -1.2777 -1.2777 -1.1673 -1.1673 -0.9874 -0.9874 -0.9296 -0.9296 -0.7916 -0.7916 -0.7390 -0.7390 -0.4677 -0.4677 -0.3698 -0.3698 -0.0517 -0.0517 0.0743 0.0743 0.1646 0.1646 0.2926 0.2926 0.3400 0.3400 0.4839 0.4839 0.5507 0.5507 0.6011 0.6011 0.8710 0.8710 1.0714 1.0714 1.1674 1.1674 1.2580 1.2580 1.2932 1.2932 1.3710 1.3710 1.5922 1.5922 1.7647 1.7647 1.8482 1.8482 1.9172 1.9172 2.0949 2.0949 2.1898 2.1898 2.4379 2.4379 2.6379 2.6379 2.8782 2.8782 2.9018 2.9018 3.0086 3.0086 3.0845 3.0845 5.6512 5.6512 5.7054 5.7054 5.9240 5.9240 5.9764 5.9764 7.6738 7.6739 7.8459 7.8459 8.1397 8.1410 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227 0.0694 ( 20305 PWs) bands (ev): -13.8989 -13.8989 -13.8599 -13.8599 -13.7424 -13.7424 -13.7398 -13.7398 -12.4800 -12.4800 -12.4301 -12.4301 -12.1323 -12.1323 -12.0658 -12.0658 -10.4536 -10.4536 -10.3584 -10.3584 -10.2963 -10.2963 -10.1798 -10.1798 -9.0301 -9.0301 -8.9567 -8.9567 -8.9333 -8.9333 -8.8312 -8.8312 -3.5870 -3.5870 -3.4646 -3.4646 -3.3589 -3.3589 -3.2551 -3.2551 -2.1509 -2.1509 -1.9609 -1.9609 -1.6539 -1.6539 -1.5766 -1.5766 -1.5614 -1.5614 -1.4504 -1.4504 -1.1904 -1.1904 -1.1346 -1.1346 -0.9914 -0.9914 -0.9286 -0.9286 -0.8176 -0.8176 -0.7195 -0.7195 -0.6071 -0.6071 -0.5225 -0.5225 -0.1171 -0.1171 0.0208 0.0208 0.2387 0.2387 0.3468 0.3468 0.3689 0.3689 0.4388 0.4388 0.6320 0.6320 0.7433 0.7433 0.8293 0.8293 1.0020 1.0020 1.1552 1.1552 1.2385 1.2385 1.3457 1.3457 1.3973 1.3973 1.5218 1.5218 1.6023 1.6023 1.8178 1.8178 1.9483 1.9483 2.1681 2.1681 2.2675 2.2675 2.4573 2.4573 2.6814 2.6814 2.8520 2.8520 2.8975 2.8975 3.0268 3.0268 3.1378 3.1378 5.5649 5.5649 5.5924 5.5924 5.9272 5.9272 6.0435 6.0435 7.6630 7.6631 7.8459 7.8460 8.0551 8.0565 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 0.6992 0.6992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227-0.1969 ( 20278 PWs) bands (ev): -13.8976 -13.8976 -13.8606 -13.8606 -13.7417 -13.7417 -13.7414 -13.7414 -12.4798 -12.4798 -12.4290 -12.4290 -12.1329 -12.1329 -12.0660 -12.0660 -10.4720 -10.4720 -10.3400 -10.3400 -10.2767 -10.2767 -10.2000 -10.2000 -9.0229 -9.0229 -8.9598 -8.9598 -8.9386 -8.9386 -8.8297 -8.8297 -3.6230 -3.6230 -3.4390 -3.4390 -3.3095 -3.3095 -3.2863 -3.2863 -2.1041 -2.1041 -1.9281 -1.9281 -1.6776 -1.6776 -1.6279 -1.6279 -1.5704 -1.5704 -1.4713 -1.4713 -1.3496 -1.3496 -1.1198 -1.1198 -0.9864 -0.9864 -0.9308 -0.9308 -0.8312 -0.8312 -0.7085 -0.7085 -0.4665 -0.4665 -0.3436 -0.3436 -0.1295 -0.1295 0.0165 0.0165 0.2258 0.2258 0.3303 0.3303 0.3983 0.3983 0.4213 0.4213 0.5011 0.5011 0.6745 0.6745 0.7311 0.7311 1.0862 1.0862 1.1848 1.1848 1.2497 1.2497 1.2905 1.2905 1.3950 1.3950 1.5465 1.5465 1.7311 1.7311 1.8786 1.8786 1.9225 1.9225 2.1245 2.1245 2.3479 2.3479 2.4737 2.4737 2.5619 2.5619 2.8384 2.8384 2.8776 2.8776 3.0190 3.0190 3.1427 3.1427 5.5529 5.5529 5.5927 5.5927 5.9843 5.9843 6.0259 6.0259 7.7855 7.7855 7.8133 7.8134 8.0469 8.1636 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 20316 PWs) bands (ev): -13.8832 -13.8832 -13.8126 -13.8126 -13.7434 -13.7434 -13.7359 -13.7359 -12.4538 -12.4538 -12.3452 -12.3452 -12.1916 -12.1916 -12.0580 -12.0580 -10.5070 -10.5070 -10.2751 -10.2751 -10.2607 -10.2607 -10.0811 -10.0811 -9.0746 -9.0746 -8.9667 -8.9667 -8.9603 -8.9603 -8.7304 -8.7304 -3.6364 -3.6364 -3.3598 -3.3598 -3.3117 -3.3117 -3.2925 -3.2925 -2.0979 -2.0979 -1.9525 -1.9525 -1.7977 -1.7977 -1.6684 -1.6684 -1.5543 -1.5543 -1.5005 -1.5005 -1.4420 -1.4420 -1.2187 -1.2187 -1.1729 -1.1729 -1.1195 -1.1195 -1.0479 -1.0479 -0.9393 -0.9393 -0.6365 -0.6365 -0.4292 -0.4292 -0.3351 -0.3351 -0.1545 -0.1545 0.0571 0.0571 0.2156 0.2156 0.3506 0.3506 0.5286 0.5286 0.6216 0.6216 0.6711 0.6711 0.7942 0.7942 0.8918 0.8918 0.9110 0.9110 1.0678 1.0678 1.2067 1.2067 1.2944 1.2944 1.5732 1.5732 1.6162 1.6162 1.6985 1.6985 1.9316 1.9316 2.0371 2.0371 2.1913 2.1913 2.3061 2.3061 2.5657 2.5657 2.7795 2.7795 2.9060 2.9060 3.0132 3.0132 3.1096 3.1096 5.6959 5.6959 5.7371 5.7371 5.9347 5.9347 5.9556 5.9556 8.3289 8.3289 8.4720 8.4720 8.7297 8.7297 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 0.9999 0.9999 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1331 ( 20321 PWs) bands (ev): -13.8818 -13.8818 -13.8128 -13.8128 -13.7437 -13.7437 -13.7371 -13.7371 -12.4544 -12.4544 -12.3450 -12.3450 -12.1918 -12.1918 -12.0573 -12.0573 -10.4655 -10.4655 -10.3141 -10.3141 -10.2428 -10.2428 -10.1210 -10.1210 -9.0463 -9.0463 -8.9851 -8.9851 -8.8982 -8.8982 -8.7818 -8.7818 -3.6265 -3.6265 -3.3863 -3.3863 -3.3216 -3.3216 -3.2911 -3.2911 -2.1019 -2.1019 -1.8332 -1.8332 -1.7623 -1.7623 -1.6755 -1.6755 -1.6088 -1.6088 -1.5045 -1.5045 -1.4562 -1.4562 -1.3747 -1.3747 -1.1359 -1.1359 -1.0879 -1.0879 -0.9849 -0.9849 -0.9162 -0.9162 -0.5856 -0.5856 -0.4577 -0.4577 -0.3937 -0.3937 -0.1841 -0.1841 0.0963 0.0963 0.2401 0.2401 0.3453 0.3453 0.4647 0.4647 0.5223 0.5223 0.6447 0.6447 0.8096 0.8096 0.8997 0.8997 0.9855 0.9855 1.0692 1.0692 1.2189 1.2189 1.3417 1.3417 1.4661 1.4661 1.5885 1.5885 1.7410 1.7410 1.9660 1.9660 2.1058 2.1058 2.2330 2.2330 2.3361 2.3361 2.5562 2.5562 2.7980 2.7980 2.8851 2.8851 2.9545 2.9545 3.1184 3.1184 5.6422 5.6422 5.7134 5.7134 5.9231 5.9231 5.9796 5.9796 8.4131 8.4131 8.4706 8.4706 8.7858 8.7858 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227-0.0637 ( 20313 PWs) bands (ev): -13.8678 -13.8678 -13.8334 -13.8334 -13.7389 -13.7389 -13.7356 -13.7356 -12.4342 -12.4342 -12.3839 -12.3839 -12.1465 -12.1465 -12.0836 -12.0836 -10.4549 -10.4549 -10.3400 -10.3400 -10.2191 -10.2191 -10.1300 -10.1300 -9.0429 -9.0429 -8.9860 -8.9860 -8.9001 -8.9001 -8.7831 -8.7831 -3.5660 -3.5660 -3.4106 -3.4106 -3.3374 -3.3374 -3.2969 -3.2969 -2.0330 -2.0330 -1.8820 -1.8820 -1.8443 -1.8443 -1.7381 -1.7381 -1.5858 -1.5858 -1.5184 -1.5184 -1.4425 -1.4425 -1.3701 -1.3701 -1.1182 -1.1182 -1.0697 -1.0697 -0.9791 -0.9791 -0.9095 -0.9095 -0.5872 -0.5872 -0.4695 -0.4695 -0.3326 -0.3326 -0.2575 -0.2575 0.1209 0.1209 0.2835 0.2835 0.3252 0.3252 0.5066 0.5066 0.5990 0.5990 0.6412 0.6412 0.7797 0.7797 0.9510 0.9510 1.0045 1.0045 1.0992 1.0992 1.1944 1.1944 1.2156 1.2156 1.5403 1.5403 1.5922 1.5922 1.7453 1.7453 1.8344 1.8344 2.0946 2.0946 2.1936 2.1936 2.3877 2.3877 2.5558 2.5558 2.8043 2.8043 2.8937 2.8937 2.9704 2.9704 3.0909 3.0909 5.6757 5.6757 5.7264 5.7264 5.9073 5.9073 5.9553 5.9553 8.4202 8.4202 8.5222 8.5222 8.7896 8.7897 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227 0.0694 ( 20306 PWs) bands (ev): -13.8676 -13.8676 -13.8333 -13.8333 -13.7390 -13.7390 -13.7358 -13.7358 -12.4352 -12.4352 -12.3853 -12.3853 -12.1454 -12.1454 -12.0826 -12.0826 -10.4089 -10.4089 -10.3132 -10.3132 -10.2748 -10.2748 -10.1667 -10.1667 -9.0077 -9.0077 -8.9286 -8.9286 -8.9252 -8.9252 -8.8294 -8.8294 -3.5535 -3.5535 -3.4447 -3.4447 -3.3601 -3.3601 -3.2724 -3.2724 -2.0887 -2.0887 -1.9242 -1.9242 -1.7446 -1.7446 -1.6569 -1.6569 -1.6067 -1.6067 -1.5375 -1.5375 -1.3940 -1.3940 -1.2800 -1.2800 -1.1741 -1.1741 -1.1168 -1.1168 -0.9779 -0.9779 -0.9407 -0.9407 -0.6027 -0.6027 -0.5051 -0.5051 -0.2782 -0.2782 -0.1877 -0.1877 0.0798 0.0798 0.2006 0.2006 0.3181 0.3181 0.5058 0.5058 0.5444 0.5444 0.6364 0.6364 0.7566 0.7566 0.9040 0.9040 1.0152 1.0152 1.1360 1.1360 1.2289 1.2289 1.3415 1.3415 1.4645 1.4645 1.5914 1.5914 1.6896 1.6896 1.8160 1.8160 2.1381 2.1381 2.2141 2.2141 2.4091 2.4091 2.5941 2.5941 2.8117 2.8117 2.8764 2.8764 2.9863 2.9863 3.1112 3.1112 5.6173 5.6173 5.6737 5.6737 5.9191 5.9191 5.9855 5.9855 8.4243 8.4243 8.5160 8.5160 8.7620 8.7620 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 0.9993 0.9993 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1227-0.1969 ( 20316 PWs) bands (ev): -13.8666 -13.8666 -13.8338 -13.8338 -13.7392 -13.7392 -13.7362 -13.7362 -12.4353 -12.4353 -12.3843 -12.3843 -12.1458 -12.1458 -12.0827 -12.0827 -10.4222 -10.4222 -10.2987 -10.2987 -10.2629 -10.2629 -10.1801 -10.1801 -9.0008 -9.0008 -8.9342 -8.9342 -8.9305 -8.9305 -8.8253 -8.8253 -3.5822 -3.5822 -3.4231 -3.4231 -3.3292 -3.3292 -3.2917 -3.2917 -2.0343 -2.0343 -1.9279 -1.9279 -1.7642 -1.7642 -1.6682 -1.6682 -1.6347 -1.6347 -1.5598 -1.5598 -1.4113 -1.4113 -1.3361 -1.3361 -1.1503 -1.1503 -1.0670 -1.0670 -1.0047 -1.0047 -0.8819 -0.8819 -0.5741 -0.5741 -0.4789 -0.4789 -0.3522 -0.3522 -0.2298 -0.2298 0.1086 0.1086 0.2251 0.2251 0.3797 0.3797 0.4713 0.4713 0.5125 0.5125 0.6429 0.6429 0.7413 0.7413 0.9338 0.9338 1.0350 1.0350 1.1128 1.1128 1.1858 1.1858 1.3178 1.3178 1.5154 1.5154 1.5570 1.5570 1.7631 1.7631 1.8480 1.8480 2.0462 2.0462 2.3142 2.3142 2.4340 2.4340 2.5103 2.5103 2.8128 2.8128 2.8618 2.8618 2.9943 2.9943 3.0917 3.0917 5.6021 5.6021 5.6763 5.6763 5.9513 5.9513 5.9715 5.9715 8.4617 8.4617 8.5242 8.5242 8.8065 8.8066 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20350 PWs) bands (ev): -13.8114 -13.8114 -13.7647 -13.7647 -13.7568 -13.7568 -13.7357 -13.7357 -12.3478 -12.3478 -12.2462 -12.2462 -12.2339 -12.2339 -12.1234 -12.1234 -10.3844 -10.3844 -10.2866 -10.2866 -10.1674 -10.1674 -10.0931 -10.0931 -9.0176 -9.0176 -8.9725 -8.9725 -8.8573 -8.8573 -8.7723 -8.7723 -3.5242 -3.5242 -3.4183 -3.4183 -3.3040 -3.3040 -3.2927 -3.2927 -2.0912 -2.0912 -2.0513 -2.0513 -1.9848 -1.9848 -1.9054 -1.9054 -1.7165 -1.7165 -1.6537 -1.6537 -1.5968 -1.5968 -1.4838 -1.4838 -1.3816 -1.3816 -1.3037 -1.3037 -1.0833 -1.0833 -1.0045 -1.0045 -0.7805 -0.7805 -0.6569 -0.6569 -0.6297 -0.6297 -0.4885 -0.4885 0.1186 0.1186 0.2120 0.2120 0.2877 0.2877 0.3617 0.3617 0.4918 0.4918 0.5379 0.5379 0.7061 0.7061 0.7250 0.7250 0.7881 0.7881 0.8615 0.8615 1.0765 1.0765 1.2481 1.2481 1.3282 1.3282 1.3909 1.3909 1.6617 1.6617 1.7944 1.7944 2.0953 2.0953 2.1702 2.1702 2.2491 2.2491 2.4418 2.4418 2.7568 2.7568 2.8519 2.8519 3.0227 3.0227 3.0702 3.0702 5.6943 5.6943 5.7410 5.7410 5.8102 5.8102 5.8783 5.8783 8.6742 8.6742 8.6852 8.6853 8.8661 8.8661 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1331 ( 20356 PWs) bands (ev): -13.8109 -13.8109 -13.7648 -13.7648 -13.7570 -13.7570 -13.7359 -13.7359 -12.3486 -12.3486 -12.2466 -12.2466 -12.2334 -12.2334 -12.1227 -12.1227 -10.3659 -10.3659 -10.3063 -10.3063 -10.1553 -10.1553 -10.1079 -10.1079 -9.0057 -9.0057 -8.9806 -8.9806 -8.8365 -8.8365 -8.7929 -8.7929 -3.5204 -3.5204 -3.4237 -3.4237 -3.3178 -3.3178 -3.2998 -3.2998 -2.0522 -2.0522 -2.0208 -2.0208 -1.9821 -1.9821 -1.8828 -1.8828 -1.7261 -1.7261 -1.7009 -1.7009 -1.5714 -1.5714 -1.4981 -1.4981 -1.3872 -1.3872 -1.3162 -1.3162 -1.1472 -1.1472 -1.0327 -1.0327 -0.6570 -0.6570 -0.6295 -0.6295 -0.5680 -0.5680 -0.4493 -0.4493 -0.0141 -0.0141 0.1298 0.1298 0.1814 0.1814 0.3245 0.3245 0.4358 0.4358 0.5076 0.5076 0.7331 0.7331 0.7566 0.7566 0.9112 0.9112 0.9679 0.9679 1.1014 1.1014 1.2509 1.2509 1.3355 1.3355 1.3972 1.3972 1.6693 1.6693 1.8310 1.8310 1.9964 1.9964 2.0733 2.0733 2.3566 2.3566 2.4364 2.4364 2.7802 2.7802 2.8296 2.8296 3.0228 3.0228 3.0675 3.0675 5.6595 5.6595 5.7670 5.7670 5.7917 5.7917 5.8777 5.8777 8.7689 8.7690 8.8048 8.8049 8.9079 8.9080 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1227-0.0637 ( 20341 PWs) bands (ev): -13.8015 -13.8015 -13.7797 -13.7797 -13.7486 -13.7486 -13.7392 -13.7392 -12.3333 -12.3333 -12.2942 -12.2942 -12.1836 -12.1836 -12.1401 -12.1401 -10.3357 -10.3357 -10.2466 -10.2466 -10.2236 -10.2236 -10.1461 -10.1461 -8.9727 -8.9727 -8.9159 -8.9159 -8.8930 -8.8930 -8.8167 -8.8167 -3.4790 -3.4790 -3.3949 -3.3949 -3.3646 -3.3646 -3.3238 -3.3238 -2.1498 -2.1498 -2.0460 -2.0460 -1.9157 -1.9157 -1.8454 -1.8454 -1.6871 -1.6871 -1.6435 -1.6435 -1.5742 -1.5742 -1.5008 -1.5008 -1.3808 -1.3808 -1.3032 -1.3032 -1.2304 -1.2304 -1.0842 -1.0842 -0.7649 -0.7649 -0.6255 -0.6255 -0.5372 -0.5372 -0.4331 -0.4331 0.0577 0.0577 0.2214 0.2214 0.2795 0.2795 0.3867 0.3867 0.4615 0.4615 0.5242 0.5242 0.6085 0.6085 0.6730 0.6730 0.8754 0.8754 0.9135 0.9135 1.0764 1.0764 1.1586 1.1586 1.4191 1.4191 1.5149 1.5149 1.6540 1.6540 1.7400 1.7400 2.1315 2.1315 2.1906 2.1906 2.2510 2.2510 2.3793 2.3793 2.7166 2.7166 2.8122 2.8122 2.9883 2.9883 3.1082 3.1082 5.7148 5.7148 5.7714 5.7714 5.8236 5.8236 5.8958 5.8958 8.6895 8.6896 8.7329 8.7330 8.8319 8.8320 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 0.1488 0.1488 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1227 0.0694 ( 20344 PWs) bands (ev): -13.8013 -13.8013 -13.7795 -13.7795 -13.7488 -13.7488 -13.7394 -13.7394 -12.3339 -12.3339 -12.2951 -12.2951 -12.1827 -12.1827 -12.1393 -12.1393 -10.3174 -10.3174 -10.2663 -10.2663 -10.2120 -10.2120 -10.1600 -10.1600 -8.9602 -8.9602 -8.9264 -8.9264 -8.8719 -8.8719 -8.8357 -8.8357 -3.4752 -3.4752 -3.4029 -3.4029 -3.3827 -3.3827 -3.3233 -3.3233 -2.1038 -2.1038 -2.0205 -2.0205 -1.9220 -1.9220 -1.8977 -1.8977 -1.7568 -1.7568 -1.6647 -1.6647 -1.5336 -1.5336 -1.4623 -1.4623 -1.3529 -1.3529 -1.2581 -1.2581 -1.1312 -1.1312 -1.0823 -1.0823 -0.7845 -0.7845 -0.7034 -0.7034 -0.5332 -0.5332 -0.4741 -0.4741 0.0643 0.0643 0.1443 0.1443 0.2799 0.2799 0.3442 0.3442 0.4162 0.4162 0.4909 0.4909 0.6273 0.6273 0.6794 0.6794 0.9444 0.9444 0.9854 0.9854 1.1303 1.1303 1.2377 1.2377 1.3546 1.3546 1.4415 1.4415 1.5781 1.5781 1.6800 1.6800 2.1280 2.1280 2.1796 2.1796 2.3595 2.3595 2.4447 2.4447 2.7847 2.7847 2.8360 2.8360 2.9676 2.9676 3.0644 3.0644 5.6879 5.6879 5.7615 5.7615 5.8272 5.8272 5.8927 5.8927 8.6392 8.6393 8.6936 8.6937 8.7933 8.7933 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1227-0.1969 ( 20352 PWs) bands (ev): -13.8010 -13.8010 -13.7798 -13.7798 -13.7489 -13.7489 -13.7394 -13.7394 -12.3343 -12.3343 -12.2946 -12.2946 -12.1830 -12.1830 -12.1392 -12.1392 -10.3217 -10.3217 -10.2630 -10.2630 -10.2085 -10.2085 -10.1622 -10.1622 -8.9580 -8.9580 -8.9316 -8.9316 -8.8733 -8.8733 -8.8316 -8.8316 -3.4872 -3.4872 -3.3930 -3.3930 -3.3763 -3.3763 -3.3265 -3.3265 -2.0868 -2.0868 -2.0163 -2.0163 -1.9292 -1.9292 -1.8634 -1.8634 -1.7673 -1.7673 -1.6834 -1.6834 -1.5485 -1.5485 -1.4445 -1.4445 -1.3910 -1.3910 -1.2785 -1.2785 -1.1738 -1.1738 -1.1253 -1.1253 -0.7026 -0.7026 -0.5965 -0.5965 -0.5385 -0.5385 -0.4552 -0.4552 -0.0057 -0.0057 0.1074 0.1074 0.2451 0.2451 0.3502 0.3502 0.4465 0.4465 0.4888 0.4888 0.6147 0.6147 0.6812 0.6812 0.9310 0.9310 0.9917 0.9917 1.1725 1.1725 1.2139 1.2139 1.4099 1.4099 1.4501 1.4501 1.6092 1.6092 1.7122 1.7122 2.0637 2.0637 2.1722 2.1722 2.3421 2.3421 2.4248 2.4248 2.7790 2.7790 2.8347 2.8347 2.9642 2.9642 3.0620 3.0620 5.6943 5.6943 5.7443 5.7443 5.8405 5.8405 5.8962 5.8962 8.6820 8.6821 8.7563 8.7563 8.8602 8.8603 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6929 ev ! total energy = -543.68556497 Ry Harris-Foulkes estimate = -543.68556497 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.06856049 Ry hartree contribution = 80.38216205 Ry xc contribution = -212.58347770 Ry ewald contribution = -340.41553531 Ry smearing contrib. (-TS) = -0.00015351 Ry convergence has been achieved in 11 iterations Writing output data file ICl.save init_run : 4.78s CPU 4.91s WALL ( 1 calls) electrons : 201.80s CPU 203.19s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 4.27s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 171.18s CPU 172.24s WALL ( 12 calls) sum_band : 27.70s CPU 27.95s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.15s WALL ( 12 calls) newd : 2.70s CPU 2.75s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.53s WALL ( 375 calls) cegterg : 163.12s CPU 164.10s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.46s CPU 3.44s WALL ( 180 calls) addusdens : 1.26s CPU 1.28s WALL ( 12 calls) Called by *egterg: h_psi : 103.84s CPU 104.70s WALL ( 902 calls) s_psi : 13.16s CPU 13.26s WALL ( 902 calls) g_psi : 0.17s CPU 0.12s WALL ( 707 calls) cdiaghg : 33.06s CPU 33.16s WALL ( 872 calls) cegterg:over : 6.25s CPU 6.17s WALL ( 707 calls) cegterg:upda : 4.38s CPU 4.47s WALL ( 707 calls) cegterg:last : 1.83s CPU 1.84s WALL ( 180 calls) cdiaghg:chol : 1.15s CPU 1.27s WALL ( 872 calls) cdiaghg:inve : 1.04s CPU 1.01s WALL ( 872 calls) cdiaghg:para : 2.15s CPU 2.16s WALL ( 1744 calls) Called by h_psi: h_psi:vloc : 83.06s CPU 83.89s WALL ( 902 calls) h_psi:vnl : 20.58s CPU 20.57s WALL ( 902 calls) add_vuspsi : 10.53s CPU 10.53s WALL ( 902 calls) General routines calbec : 13.94s CPU 13.94s WALL ( 1082 calls) fft : 0.36s CPU 0.39s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 97.88s CPU 99.06s WALL ( 288664 calls) interpolate : 0.16s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 64.81s CPU 65.60s WALL ( 289126 calls) PWSCF : 3m37.21s CPU 3m40.92s WALL This run was terminated on: 10: 7:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=