Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 8:21 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 6.6 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 = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 32.8 secs total energy = -543.81308888 Ry Harris-Foulkes estimate = -544.26594886 Ry estimated scf accuracy < 0.65588458 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 6.2 total cpu time spent up to now is 51.9 secs total energy = -543.82695481 Ry Harris-Foulkes estimate = -544.30769904 Ry estimated scf accuracy < 1.02896439 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 4.3 total cpu time spent up to now is 67.4 secs total energy = -544.02082030 Ry Harris-Foulkes estimate = -544.11927276 Ry estimated scf accuracy < 0.25373646 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.6 total cpu time spent up to now is 80.9 secs total energy = -544.06997706 Ry Harris-Foulkes estimate = -544.08715336 Ry estimated scf accuracy < 0.04925359 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 4.4 total cpu time spent up to now is 94.8 secs total energy = -544.07786719 Ry Harris-Foulkes estimate = -544.07820973 Ry estimated scf accuracy < 0.00077771 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.94E-07, avg # of iterations = 11.0 total cpu time spent up to now is 116.3 secs total energy = -544.07806627 Ry Harris-Foulkes estimate = -544.07808680 Ry estimated scf accuracy < 0.00005679 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 130.6 secs total energy = -544.07807914 Ry Harris-Foulkes estimate = -544.07809274 Ry estimated scf accuracy < 0.00002714 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 144.2 secs total energy = -544.07808484 Ry Harris-Foulkes estimate = -544.07808544 Ry estimated scf accuracy < 0.00000123 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.0 total cpu time spent up to now is 158.1 secs total energy = -544.07808517 Ry Harris-Foulkes estimate = -544.07808523 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 172.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20253 PWs) bands (ev): -13.3027 -13.3027 -13.1274 -13.1274 -13.1268 -13.1268 -13.0556 -13.0556 -12.9561 -12.9561 -12.9110 -12.9110 -12.8349 -12.8349 -12.7483 -12.7483 -10.1311 -10.1311 -10.0578 -10.0578 -9.9106 -9.9106 -9.8779 -9.8779 -9.2040 -9.2040 -9.1124 -9.1124 -9.1030 -9.1030 -8.9707 -8.9707 -3.1049 -3.1049 -2.9053 -2.9053 -2.8510 -2.8510 -2.7739 -2.7739 -2.6025 -2.6025 -2.5060 -2.5060 -2.2947 -2.2947 -2.2535 -2.2535 -1.0697 -1.0697 -1.0265 -1.0265 -0.7768 -0.7768 -0.7516 -0.7516 -0.7076 -0.7076 -0.4699 -0.4699 -0.4595 -0.4595 -0.3342 -0.3342 -0.3242 -0.3242 -0.2819 -0.2819 -0.2632 -0.2632 -0.1639 -0.1639 -0.0961 -0.0961 -0.0822 -0.0822 -0.0422 -0.0422 0.0681 0.0681 0.5823 0.5823 0.7075 0.7075 0.7232 0.7232 0.8766 0.8766 0.9176 0.9176 0.9913 0.9913 1.1144 1.1144 1.1412 1.1412 1.4337 1.4337 1.4781 1.4781 1.4939 1.4939 1.6927 1.6927 1.8616 1.8616 1.9392 1.9392 2.0947 2.0947 2.1014 2.1014 3.9179 3.9179 3.9325 3.9325 4.1279 4.1279 4.1503 4.1503 4.2927 4.2927 4.4057 4.4057 4.5405 4.5405 4.5489 4.5489 7.7957 7.7957 8.3907 8.3908 8.5425 8.5838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2842 -13.2842 -13.1349 -13.1349 -13.1213 -13.1213 -13.1201 -13.1201 -12.9049 -12.9049 -12.8890 -12.8890 -12.8386 -12.8386 -12.7691 -12.7691 -10.1331 -10.1331 -10.0597 -10.0597 -9.9032 -9.9032 -9.8859 -9.8859 -9.1900 -9.1900 -9.1267 -9.1267 -9.0708 -9.0708 -8.9994 -8.9994 -3.0673 -3.0673 -2.9653 -2.9653 -2.8504 -2.8504 -2.7661 -2.7661 -2.5136 -2.5136 -2.4749 -2.4749 -2.3202 -2.3202 -2.3067 -2.3067 -1.1128 -1.1128 -0.9981 -0.9981 -0.9432 -0.9432 -0.8719 -0.8719 -0.5129 -0.5129 -0.4759 -0.4759 -0.4095 -0.4095 -0.3484 -0.3484 -0.3098 -0.3098 -0.2742 -0.2742 -0.2350 -0.2350 -0.1704 -0.1704 -0.1336 -0.1336 -0.0800 -0.0800 -0.0427 -0.0427 0.0312 0.0312 0.6257 0.6257 0.6730 0.6730 0.7730 0.7730 0.9130 0.9130 0.9437 0.9437 1.0144 1.0144 1.0520 1.0520 1.1819 1.1819 1.3976 1.3976 1.5024 1.5024 1.5370 1.5370 1.6477 1.6477 1.8661 1.8661 2.0004 2.0004 2.0691 2.0691 2.1336 2.1336 3.8937 3.8937 3.9488 3.9488 4.0418 4.0418 4.1095 4.1095 4.2901 4.2901 4.3363 4.3363 4.4540 4.4540 4.6438 4.6438 8.0319 8.0319 8.4258 8.4259 8.4474 8.4474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2734 -13.2734 -13.2026 -13.2026 -13.0841 -13.0841 -13.0693 -13.0693 -12.9354 -12.9354 -12.9198 -12.9198 -12.8093 -12.8093 -12.7689 -12.7689 -10.0687 -10.0687 -10.0333 -10.0333 -9.9733 -9.9733 -9.9292 -9.9292 -9.1508 -9.1508 -9.0942 -9.0942 -9.0914 -9.0914 -9.0273 -9.0273 -3.0250 -3.0250 -2.9026 -2.9026 -2.8698 -2.8698 -2.7856 -2.7856 -2.5749 -2.5749 -2.5147 -2.5147 -2.3747 -2.3747 -2.2830 -2.2830 -1.0959 -1.0959 -0.9593 -0.9593 -0.8065 -0.8065 -0.7923 -0.7923 -0.5292 -0.5292 -0.4731 -0.4731 -0.4277 -0.4277 -0.4047 -0.4047 -0.3285 -0.3285 -0.3000 -0.3000 -0.2749 -0.2749 -0.2067 -0.2067 -0.1324 -0.1324 -0.0825 -0.0825 -0.0276 -0.0276 -0.0028 -0.0028 0.6046 0.6046 0.6837 0.6837 0.8064 0.8064 0.8500 0.8500 0.9471 0.9471 1.0329 1.0329 1.0825 1.0825 1.2092 1.2092 1.3291 1.3291 1.4100 1.4100 1.5801 1.5801 1.6658 1.6658 1.9194 1.9194 2.0097 2.0097 2.0760 2.0760 2.1461 2.1461 3.9042 3.9042 3.9502 3.9502 4.0788 4.0788 4.1339 4.1339 4.2733 4.2733 4.3172 4.3172 4.4830 4.4830 4.5881 4.5881 7.9827 7.9827 8.2504 8.2505 8.5331 8.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2704 -13.2704 -13.1970 -13.1970 -13.0964 -13.0964 -13.0820 -13.0820 -12.9202 -12.9202 -12.9082 -12.9082 -12.8141 -12.8141 -12.7745 -12.7745 -10.0947 -10.0947 -10.0038 -10.0038 -9.9868 -9.9868 -9.9132 -9.9132 -9.1635 -9.1635 -9.1156 -9.1156 -9.0814 -9.0814 -9.0098 -9.0098 -3.0499 -3.0499 -2.9460 -2.9460 -2.8440 -2.8440 -2.7154 -2.7154 -2.5853 -2.5853 -2.5466 -2.5466 -2.2909 -2.2909 -2.2670 -2.2670 -1.1421 -1.1421 -1.0999 -1.0999 -0.9339 -0.9339 -0.8203 -0.8203 -0.5123 -0.5123 -0.4669 -0.4669 -0.4173 -0.4173 -0.3754 -0.3754 -0.2990 -0.2990 -0.2469 -0.2469 -0.2171 -0.2171 -0.1878 -0.1878 -0.1151 -0.1151 -0.0605 -0.0605 -0.0231 -0.0231 0.0205 0.0205 0.5303 0.5303 0.5732 0.5732 0.8400 0.8400 0.8778 0.8778 0.9680 0.9680 1.0474 1.0474 1.1590 1.1590 1.2546 1.2546 1.3473 1.3473 1.4298 1.4298 1.6169 1.6169 1.7070 1.7070 1.9181 1.9181 1.9822 1.9822 2.0423 2.0423 2.1007 2.1007 3.8205 3.8205 3.8444 3.8444 4.0450 4.0450 4.0775 4.0775 4.3628 4.3628 4.4330 4.4330 4.4842 4.4842 4.5335 4.5335 7.9875 7.9875 8.3009 8.3009 8.5265 8.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2543 -13.2543 -13.2087 -13.2087 -13.1207 -13.1207 -13.0748 -13.0748 -12.9200 -12.9200 -12.8849 -12.8849 -12.8121 -12.8121 -12.7870 -12.7870 -10.0903 -10.0903 -10.0117 -10.0117 -9.9667 -9.9667 -9.9359 -9.9359 -9.1329 -9.1329 -9.1100 -9.1100 -9.0875 -9.0875 -9.0343 -9.0343 -3.0064 -3.0064 -2.9356 -2.9356 -2.9025 -2.9025 -2.7505 -2.7505 -2.5110 -2.5110 -2.4677 -2.4677 -2.3860 -2.3860 -2.3244 -2.3244 -1.0969 -1.0969 -1.0335 -1.0335 -0.9567 -0.9567 -0.8146 -0.8146 -0.4922 -0.4922 -0.4687 -0.4687 -0.4204 -0.4204 -0.3420 -0.3420 -0.3171 -0.3171 -0.2854 -0.2854 -0.2474 -0.2474 -0.2219 -0.2219 -0.1498 -0.1498 -0.0562 -0.0562 -0.0273 -0.0273 0.0059 0.0059 0.5727 0.5727 0.6548 0.6548 0.8005 0.8005 0.9198 0.9198 0.9645 0.9645 1.0297 1.0297 1.1537 1.1537 1.2356 1.2356 1.3058 1.3058 1.4533 1.4533 1.5913 1.5913 1.6518 1.6518 1.9401 1.9401 2.0043 2.0043 2.0702 2.0702 2.1262 2.1262 3.8316 3.8316 3.9340 3.9340 4.0143 4.0143 4.0686 4.0686 4.2878 4.2878 4.3563 4.3563 4.4869 4.4869 4.5888 4.5888 8.1678 8.1678 8.2718 8.2718 8.2979 8.2979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2436 -13.2436 -13.1141 -13.1141 -13.1130 -13.1130 -13.0265 -13.0265 -12.9158 -12.9158 -12.8852 -12.8852 -12.8197 -12.8197 -12.7619 -12.7619 -10.1067 -10.1067 -10.0702 -10.0702 -9.8771 -9.8771 -9.8760 -9.8760 -9.2004 -9.2004 -9.1253 -9.1253 -9.0549 -9.0549 -8.9605 -8.9605 -3.1285 -3.1285 -2.9135 -2.9135 -2.8335 -2.8335 -2.7744 -2.7744 -2.5728 -2.5728 -2.5148 -2.5148 -2.3587 -2.3587 -2.3343 -2.3343 -1.1749 -1.1749 -1.0897 -1.0897 -1.0032 -1.0032 -0.8929 -0.8929 -0.7891 -0.7891 -0.7439 -0.7439 -0.6494 -0.6494 -0.5999 -0.5999 -0.5139 -0.5139 -0.4064 -0.4064 -0.3784 -0.3784 -0.3488 -0.3488 -0.2697 -0.2697 -0.2201 -0.2201 -0.2023 -0.2023 -0.1384 -0.1384 0.5933 0.5933 0.6875 0.6875 0.8487 0.8487 0.9201 0.9201 1.0676 1.0676 1.0804 1.0804 1.1367 1.1367 1.1641 1.1641 1.3623 1.3623 1.4647 1.4647 1.5440 1.5440 1.6499 1.6499 1.7554 1.7554 1.8730 1.8730 1.9930 1.9930 2.1046 2.1046 3.8228 3.8228 3.9980 3.9980 4.0565 4.0565 4.0946 4.0946 4.2437 4.2437 4.3370 4.3370 4.4512 4.4512 4.5140 4.5140 8.5533 8.5533 8.6807 8.6808 8.8159 8.8159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2294 -13.2294 -13.1339 -13.1339 -13.1034 -13.1034 -13.0567 -13.0567 -12.8883 -12.8883 -12.8717 -12.8717 -12.8240 -12.8240 -12.7720 -12.7720 -10.1078 -10.1078 -10.0705 -10.0705 -9.8862 -9.8862 -9.8676 -9.8676 -9.1851 -9.1851 -9.1473 -9.1473 -9.0265 -9.0265 -8.9810 -8.9810 -3.1034 -3.1034 -2.9612 -2.9612 -2.8368 -2.8368 -2.7778 -2.7778 -2.5290 -2.5290 -2.5040 -2.5040 -2.3794 -2.3794 -2.2890 -2.2890 -1.2127 -1.2127 -1.1281 -1.1281 -1.0537 -1.0537 -0.9192 -0.9192 -0.8590 -0.8590 -0.7446 -0.7446 -0.6558 -0.6558 -0.5617 -0.5617 -0.4857 -0.4857 -0.4007 -0.4007 -0.3583 -0.3583 -0.3293 -0.3293 -0.2689 -0.2689 -0.2285 -0.2285 -0.1625 -0.1625 -0.0899 -0.0899 0.6233 0.6233 0.7151 0.7151 0.8495 0.8495 0.9236 0.9236 1.0114 1.0114 1.0550 1.0550 1.1273 1.1273 1.2089 1.2089 1.3442 1.3442 1.4206 1.4206 1.5596 1.5596 1.6715 1.6715 1.7643 1.7643 1.8668 1.8668 2.0071 2.0071 2.1265 2.1265 3.8488 3.8488 3.9483 3.9483 3.9885 3.9885 4.0619 4.0619 4.2867 4.2867 4.3428 4.3428 4.4125 4.4125 4.5552 4.5552 8.5521 8.5521 8.7034 8.7034 8.9635 8.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2214 -13.2214 -13.1697 -13.1697 -13.0700 -13.0700 -13.0428 -13.0428 -12.9078 -12.9078 -12.8961 -12.8961 -12.7994 -12.7994 -12.7728 -12.7728 -10.0521 -10.0521 -10.0358 -10.0358 -9.9409 -9.9409 -9.9298 -9.9298 -9.1378 -9.1378 -9.1137 -9.1137 -9.0589 -9.0589 -9.0024 -9.0024 -3.0504 -3.0504 -2.9222 -2.9222 -2.8966 -2.8966 -2.8071 -2.8071 -2.5639 -2.5639 -2.4884 -2.4884 -2.3831 -2.3831 -2.2933 -2.2933 -1.1883 -1.1883 -1.1212 -1.1212 -1.0115 -1.0115 -0.8906 -0.8906 -0.8257 -0.8257 -0.7816 -0.7816 -0.6760 -0.6760 -0.6324 -0.6324 -0.5233 -0.5233 -0.4410 -0.4410 -0.3582 -0.3582 -0.3036 -0.3036 -0.2534 -0.2534 -0.1955 -0.1955 -0.1529 -0.1529 -0.0695 -0.0695 0.6200 0.6200 0.7321 0.7321 0.8406 0.8406 0.8985 0.8985 1.0149 1.0149 1.0665 1.0665 1.1353 1.1353 1.2250 1.2250 1.3083 1.3083 1.3909 1.3909 1.5670 1.5670 1.6761 1.6761 1.8147 1.8147 1.8856 1.8856 2.0089 2.0089 2.0798 2.0798 3.8250 3.8250 3.9037 3.9037 4.0296 4.0296 4.0866 4.0866 4.2632 4.2632 4.3534 4.3534 4.4375 4.4375 4.5493 4.5493 8.5841 8.5842 8.7375 8.7376 8.9152 8.9153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2182 -13.2182 -13.1630 -13.1630 -13.0860 -13.0860 -13.0511 -13.0511 -12.8928 -12.8928 -12.8848 -12.8848 -12.8045 -12.8045 -12.7796 -12.7796 -10.0700 -10.0700 -10.0182 -10.0182 -9.9541 -9.9541 -9.9148 -9.9148 -9.1492 -9.1492 -9.0888 -9.0888 -9.0737 -9.0737 -9.0030 -9.0030 -3.0763 -3.0763 -2.9589 -2.9589 -2.8554 -2.8554 -2.7587 -2.7587 -2.5502 -2.5502 -2.4959 -2.4959 -2.3605 -2.3605 -2.3309 -2.3309 -1.1843 -1.1843 -1.1139 -1.1139 -1.0456 -1.0456 -0.9593 -0.9593 -0.8484 -0.8484 -0.7738 -0.7738 -0.6875 -0.6875 -0.5639 -0.5639 -0.4924 -0.4924 -0.4327 -0.4327 -0.3636 -0.3636 -0.3066 -0.3066 -0.2455 -0.2455 -0.1919 -0.1919 -0.1641 -0.1641 -0.0929 -0.0929 0.5869 0.5869 0.6632 0.6632 0.8902 0.8902 0.9448 0.9448 1.0139 1.0139 1.0616 1.0616 1.1494 1.1494 1.2002 1.2002 1.3553 1.3553 1.4580 1.4580 1.5974 1.5974 1.6704 1.6704 1.8064 1.8064 1.8627 1.8627 2.0075 2.0075 2.0558 2.0558 3.8155 3.8155 3.9285 3.9285 3.9990 3.9990 4.0584 4.0584 4.2757 4.2757 4.3419 4.3419 4.4581 4.4581 4.4999 4.4999 8.5932 8.5932 8.7308 8.7308 8.9297 8.9298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.2067 -13.2067 -13.1749 -13.1749 -13.0858 -13.0858 -13.0561 -13.0561 -12.8960 -12.8960 -12.8735 -12.8735 -12.8055 -12.8055 -12.7814 -12.7814 -10.0638 -10.0638 -10.0245 -10.0245 -9.9523 -9.9523 -9.9182 -9.9182 -9.1439 -9.1439 -9.1047 -9.1047 -9.0391 -9.0391 -9.0253 -9.0253 -3.0519 -3.0519 -2.9391 -2.9391 -2.8992 -2.8992 -2.7935 -2.7935 -2.5320 -2.5320 -2.4833 -2.4833 -2.3623 -2.3623 -2.3117 -2.3117 -1.1915 -1.1915 -1.1247 -1.1247 -1.0560 -1.0560 -0.9728 -0.9728 -0.8851 -0.8851 -0.7313 -0.7313 -0.6642 -0.6642 -0.6067 -0.6067 -0.5418 -0.5418 -0.4273 -0.4273 -0.3370 -0.3370 -0.2926 -0.2926 -0.2343 -0.2343 -0.1917 -0.1917 -0.1294 -0.1294 -0.0677 -0.0677 0.6018 0.6018 0.7136 0.7136 0.8245 0.8245 0.9446 0.9446 1.0035 1.0035 1.0573 1.0573 1.1594 1.1594 1.2159 1.2159 1.3231 1.3231 1.4314 1.4314 1.5802 1.5802 1.6604 1.6604 1.8061 1.8061 1.8825 1.8825 2.0070 2.0070 2.0896 2.0896 3.8298 3.8298 3.8899 3.8899 3.9923 3.9923 4.0621 4.0621 4.2509 4.2509 4.3717 4.3717 4.4314 4.4314 4.5481 4.5481 8.6579 8.6579 8.7427 8.7427 8.8433 8.8433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.1128 -13.1128 -13.0897 -13.0897 -13.0851 -13.0851 -13.0126 -13.0126 -12.8450 -12.8450 -12.8312 -12.8312 -12.8049 -12.8049 -12.7971 -12.7971 -10.0784 -10.0784 -10.0782 -10.0782 -9.8569 -9.8569 -9.8409 -9.8409 -9.1822 -9.1822 -9.1569 -9.1569 -8.9776 -8.9776 -8.9467 -8.9467 -3.1509 -3.1509 -3.0398 -3.0398 -2.7881 -2.7881 -2.7727 -2.7727 -2.5597 -2.5597 -2.4961 -2.4961 -2.4347 -2.4347 -2.3929 -2.3929 -1.5498 -1.5498 -1.5107 -1.5107 -1.2937 -1.2937 -1.1816 -1.1816 -1.1209 -1.1209 -1.0103 -1.0103 -0.8893 -0.8893 -0.8031 -0.8031 -0.7299 -0.7299 -0.5332 -0.5332 -0.4639 -0.4639 -0.4352 -0.4352 -0.4033 -0.4033 -0.3350 -0.3350 -0.2225 -0.2225 -0.1771 -0.1771 0.5370 0.5370 0.5614 0.5614 0.8633 0.8633 0.9718 0.9718 1.0102 1.0102 1.0518 1.0518 1.1374 1.1374 1.1779 1.1779 1.3241 1.3241 1.4186 1.4186 1.5218 1.5218 1.5860 1.5860 1.7078 1.7078 1.7841 1.7841 1.9435 1.9435 2.0057 2.0057 3.8529 3.8529 3.8858 3.8858 3.9367 3.9367 3.9878 3.9878 4.1733 4.1733 4.2687 4.2687 4.4312 4.4312 4.4922 4.4922 8.8443 8.8444 8.8605 8.8605 9.0061 9.0064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.1102 -13.1102 -13.0985 -13.0985 -13.0763 -13.0763 -13.0152 -13.0152 -12.8500 -12.8500 -12.8280 -12.8280 -12.8078 -12.8078 -12.7923 -12.7923 -10.0788 -10.0788 -10.0782 -10.0782 -9.8607 -9.8607 -9.8373 -9.8373 -9.1737 -9.1737 -9.1611 -9.1611 -8.9741 -8.9741 -8.9539 -8.9539 -3.1306 -3.1306 -3.0252 -3.0252 -2.8225 -2.8225 -2.8026 -2.8026 -2.5634 -2.5634 -2.5231 -2.5231 -2.4340 -2.4340 -2.3413 -2.3413 -1.5552 -1.5552 -1.5036 -1.5036 -1.3599 -1.3599 -1.2291 -1.2291 -1.0288 -1.0288 -0.9146 -0.9146 -0.8474 -0.8474 -0.7675 -0.7675 -0.6688 -0.6688 -0.5768 -0.5768 -0.5397 -0.5397 -0.4863 -0.4863 -0.3998 -0.3998 -0.3212 -0.3212 -0.2883 -0.2883 -0.1786 -0.1786 0.5693 0.5693 0.6435 0.6435 0.8325 0.8325 0.9034 0.9034 0.9820 0.9820 1.0233 1.0233 1.1356 1.1356 1.1587 1.1587 1.3228 1.3228 1.3970 1.3970 1.5625 1.5625 1.6172 1.6172 1.7053 1.7053 1.7514 1.7514 1.9722 1.9722 2.0194 2.0194 3.8317 3.8317 3.8810 3.8810 3.9394 3.9394 4.0296 4.0296 4.2486 4.2486 4.3064 4.3064 4.3823 4.3823 4.4415 4.4415 8.7284 8.7284 8.9156 8.9156 9.0579 9.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.1114 -13.1114 -13.1047 -13.1047 -13.0569 -13.0569 -13.0260 -13.0260 -12.8469 -12.8469 -12.8406 -12.8406 -12.7977 -12.7977 -12.7945 -12.7945 -10.0362 -10.0362 -10.0216 -10.0216 -9.9227 -9.9227 -9.9094 -9.9094 -9.1220 -9.1220 -9.1147 -9.1147 -9.0087 -9.0087 -8.9819 -8.9819 -3.0866 -3.0866 -3.0103 -3.0103 -2.8833 -2.8833 -2.8310 -2.8310 -2.5346 -2.5346 -2.4934 -2.4934 -2.4197 -2.4197 -2.3728 -2.3728 -1.5400 -1.5400 -1.4992 -1.4992 -1.3900 -1.3900 -1.2883 -1.2883 -1.0256 -1.0256 -0.9712 -0.9712 -0.8681 -0.8681 -0.7964 -0.7964 -0.6191 -0.6191 -0.5534 -0.5534 -0.4575 -0.4575 -0.4365 -0.4365 -0.3820 -0.3820 -0.3495 -0.3495 -0.3120 -0.3120 -0.2062 -0.2062 0.6368 0.6368 0.7137 0.7137 0.8443 0.8443 0.9157 0.9157 0.9569 0.9569 1.0233 1.0233 1.0927 1.0927 1.1664 1.1664 1.3054 1.3054 1.3904 1.3904 1.5425 1.5425 1.6362 1.6362 1.7184 1.7184 1.7698 1.7698 1.9157 1.9157 1.9567 1.9567 3.8520 3.8520 3.8704 3.8704 3.9707 3.9707 4.0524 4.0524 4.1840 4.1840 4.2838 4.2838 4.3639 4.3639 4.5073 4.5073 8.8627 8.8627 8.9037 8.9037 9.0321 9.0323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.1092 -13.1092 -13.0999 -13.0999 -13.0645 -13.0645 -13.0294 -13.0294 -12.8402 -12.8402 -12.8350 -12.8350 -12.8020 -12.8020 -12.7986 -12.7986 -10.0364 -10.0364 -10.0219 -10.0219 -9.9242 -9.9242 -9.9089 -9.9089 -9.1226 -9.1226 -9.1035 -9.1035 -9.0105 -9.0105 -8.9890 -8.9890 -3.1011 -3.1011 -3.0213 -3.0213 -2.8833 -2.8833 -2.8047 -2.8047 -2.5710 -2.5710 -2.4855 -2.4855 -2.4190 -2.4190 -2.3738 -2.3738 -1.5111 -1.5111 -1.4537 -1.4537 -1.3135 -1.3135 -1.2805 -1.2805 -1.0036 -1.0036 -0.9544 -0.9544 -0.9218 -0.9218 -0.8357 -0.8357 -0.7065 -0.7065 -0.6367 -0.6367 -0.5112 -0.5112 -0.4137 -0.4137 -0.3776 -0.3776 -0.3196 -0.3196 -0.2532 -0.2532 -0.1500 -0.1500 0.5871 0.5871 0.6408 0.6408 0.8405 0.8405 0.9112 0.9112 0.9953 0.9953 1.0438 1.0438 1.1053 1.1053 1.1426 1.1426 1.3709 1.3709 1.4270 1.4270 1.5175 1.5175 1.5693 1.5693 1.7296 1.7296 1.7836 1.7836 1.9327 1.9327 1.9555 1.9555 3.8631 3.8631 3.8994 3.8994 3.9658 3.9658 4.0387 4.0387 4.1716 4.1716 4.3283 4.3283 4.3737 4.3737 4.4738 4.4738 8.7914 8.7914 8.8425 8.8425 8.9192 8.9192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -13.1073 -13.1073 -13.1062 -13.1062 -13.0563 -13.0563 -13.0312 -13.0312 -12.8497 -12.8497 -12.8310 -12.8310 -12.8055 -12.8055 -12.7914 -12.7914 -10.0298 -10.0298 -10.0287 -10.0287 -9.9291 -9.9291 -9.9033 -9.9033 -9.1252 -9.1252 -9.1029 -9.1029 -9.0028 -9.0028 -8.9955 -8.9955 -3.0823 -3.0823 -2.9944 -2.9944 -2.9060 -2.9060 -2.8409 -2.8409 -2.5719 -2.5719 -2.4710 -2.4710 -2.4388 -2.4388 -2.3455 -2.3455 -1.5219 -1.5219 -1.4505 -1.4505 -1.3940 -1.3940 -1.3169 -1.3169 -0.9742 -0.9742 -0.9246 -0.9246 -0.8564 -0.8564 -0.8161 -0.8161 -0.6734 -0.6734 -0.5679 -0.5679 -0.5125 -0.5125 -0.4410 -0.4410 -0.3925 -0.3925 -0.3459 -0.3459 -0.2618 -0.2618 -0.2242 -0.2242 0.6326 0.6326 0.7011 0.7011 0.8482 0.8482 0.9085 0.9085 0.9707 0.9707 1.0178 1.0178 1.0859 1.0859 1.1291 1.1291 1.3178 1.3178 1.3894 1.3894 1.5748 1.5748 1.6015 1.6015 1.7024 1.7024 1.7732 1.7732 1.9344 1.9344 1.9814 1.9814 3.8449 3.8449 3.8994 3.8994 3.9516 3.9516 4.0737 4.0737 4.2280 4.2280 4.2790 4.2790 4.3760 4.3760 4.4621 4.4621 8.8018 8.8018 8.8841 8.8841 8.9801 8.9801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4814 ev ! total energy = -544.07808520 Ry Harris-Foulkes estimate = -544.07808521 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.14246127 Ry hartree contribution = 76.64375830 Ry xc contribution = -212.19403635 Ry ewald contribution = -344.38534589 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ICl.save init_run : 4.29s CPU 4.41s WALL ( 1 calls) electrons : 164.15s CPU 165.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.81s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 141.17s CPU 142.21s WALL ( 11 calls) sum_band : 20.47s CPU 20.66s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.48s CPU 2.51s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.48s WALL ( 345 calls) cegterg : 133.81s CPU 134.75s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.18s CPU 3.15s WALL ( 165 calls) addusdens : 1.16s CPU 1.17s WALL ( 11 calls) Called by *egterg: h_psi : 83.30s CPU 84.21s WALL ( 871 calls) s_psi : 12.82s CPU 12.81s WALL ( 871 calls) g_psi : 0.08s CPU 0.13s WALL ( 691 calls) cdiaghg : 25.46s CPU 25.54s WALL ( 841 calls) cegterg:over : 5.76s CPU 5.79s WALL ( 691 calls) cegterg:upda : 4.53s CPU 4.45s WALL ( 691 calls) cegterg:last : 1.68s CPU 1.67s WALL ( 165 calls) cdiaghg:chol : 1.26s CPU 1.21s WALL ( 841 calls) cdiaghg:inve : 0.93s CPU 0.94s WALL ( 841 calls) cdiaghg:para : 1.84s CPU 1.84s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 63.51s CPU 64.41s WALL ( 871 calls) h_psi:vnl : 19.59s CPU 19.56s WALL ( 871 calls) add_vuspsi : 10.13s CPU 10.15s WALL ( 871 calls) General routines calbec : 12.88s CPU 12.86s WALL ( 1036 calls) fft : 0.20s CPU 0.22s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 72.35s CPU 73.43s WALL ( 276864 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 40.30s CPU 41.27s WALL ( 277287 calls) PWSCF : 2m57.24s CPU 3m 0.60s WALL This run was terminated on: 10:11:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=