Program PWSCF v.5.1.1 starts on 28Jun2015 at 0:54:28 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 27 7 2441 1215 179 Max 44 28 8 2452 1234 188 Sum 2081 1325 371 117373 58811 8789 bravais-lattice index = 14 lattice parameter (alat) = 9.1477 a.u. unit-cell volume = 1231.7527 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.147724 celldm(2)= 1.000000 celldm(3)= 1.620817 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.120001 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.120001 0.992774 0.000000 ) a(3) = ( 0.000000 0.000000 1.620817 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.120874 -0.000000 ) b(2) = ( 0.000000 1.007279 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616973 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8104087 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2056575), wk = 0.0266667 k( 3) = ( 0.0000000 0.2014558 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2014558 0.2056575), wk = 0.0533333 k( 5) = ( 0.0000000 0.4029115 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4029115 0.2056575), wk = 0.0533333 k( 7) = ( 0.2000000 0.0241749 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0241749 0.2056575), wk = 0.0533333 k( 9) = ( 0.2000000 0.2256306 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2256306 0.2056575), wk = 0.0533333 k( 11) = ( 0.2000000 0.4270864 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4270864 0.2056575), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3787366 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3787366 0.2056575), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1772809 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1772809 0.2056575), wk = 0.0533333 k( 17) = ( 0.4000000 0.0483498 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0483498 0.2056575), wk = 0.0533333 k( 19) = ( 0.4000000 0.2498055 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2498055 0.2056575), wk = 0.0533333 k( 21) = ( 0.4000000 0.4512613 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4512613 0.2056575), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3545618 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3545618 0.2056575), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1531060 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1531060 0.2056575), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 117373 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 58811 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 322, 100) NL pseudopotentials 0.41 Mb ( 161, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2452) G-vector shells 0.01 Mb ( 1221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 322, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.51 Mb ( 168, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99995, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 40.7 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 68.7 secs total energy = -545.51776501 Ry Harris-Foulkes estimate = -546.83085652 Ry estimated scf accuracy < 2.93858388 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 85.7 secs total energy = -545.89193576 Ry Harris-Foulkes estimate = -545.94424284 Ry estimated scf accuracy < 0.15933631 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 106.4 secs total energy = -545.90730007 Ry Harris-Foulkes estimate = -545.91552634 Ry estimated scf accuracy < 0.03650406 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 1.9 total cpu time spent up to now is 122.1 secs total energy = -545.90713841 Ry Harris-Foulkes estimate = -545.90852289 Ry estimated scf accuracy < 0.00737067 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 2.9 total cpu time spent up to now is 140.0 secs total energy = -545.90750455 Ry Harris-Foulkes estimate = -545.90760062 Ry estimated scf accuracy < 0.00038939 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 159.8 secs total energy = -545.90753247 Ry Harris-Foulkes estimate = -545.90755772 Ry estimated scf accuracy < 0.00005937 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 180.0 secs total energy = -545.90754751 Ry Harris-Foulkes estimate = -545.90755681 Ry estimated scf accuracy < 0.00002656 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 196.6 secs total energy = -545.90755044 Ry Harris-Foulkes estimate = -545.90755050 Ry estimated scf accuracy < 0.00000237 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 216.9 secs total energy = -545.90755125 Ry Harris-Foulkes estimate = -545.90755132 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 235.3 secs total energy = -545.90755156 Ry Harris-Foulkes estimate = -545.90755142 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-11, avg # of iterations = 2.2 total cpu time spent up to now is 256.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7363 PWs) bands (ev): -25.7967 -25.7967 -25.7434 -25.7434 -22.7148 -22.7148 -22.7091 -22.7091 -22.6662 -22.6662 -22.6455 -22.6455 -22.1865 -22.1865 -22.0983 -22.0983 -21.5587 -21.5587 -21.5433 -21.5433 -14.8137 -14.8137 -14.7529 -14.7529 -7.7274 -7.7274 -7.5867 -7.5867 -7.5012 -7.5012 -7.4742 -7.4742 -7.3496 -7.3496 -7.2128 -7.2128 -4.3632 -4.3632 -4.2682 -4.2682 -4.2184 -4.2184 -4.0559 -4.0559 -3.7449 -3.7449 -3.7115 -3.7115 -3.5725 -3.5725 -3.4987 -3.4987 -3.0762 -3.0762 -2.8994 -2.8994 -2.6140 -2.6140 -2.5252 -2.5252 -2.3583 -2.3583 -2.3544 -2.3544 -2.3150 -2.3150 -2.1170 -2.1170 -2.0104 -2.0104 -1.9750 -1.9750 -1.6808 -1.6808 -1.6693 -1.6693 -1.5643 -1.5643 -1.4617 -1.4617 -1.3627 -1.3627 -0.7874 -0.7874 3.4167 3.4167 3.8226 3.8226 4.9260 4.9260 5.1926 5.1926 5.9943 5.9943 6.1036 6.1036 8.5349 8.5349 11.0099 11.0099 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 0.0000 0.0000 0.0000 0.0000 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 0.2057 ( 7370 PWs) bands (ev): -25.7836 -25.7836 -25.7570 -25.7570 -22.7133 -22.7133 -22.7106 -22.7106 -22.6612 -22.6612 -22.6509 -22.6509 -22.1637 -22.1637 -22.1196 -22.1196 -21.5553 -21.5553 -21.5476 -21.5476 -14.7976 -14.7976 -14.7672 -14.7672 -7.7813 -7.7813 -7.7324 -7.7324 -7.5060 -7.5060 -7.4959 -7.4959 -7.1796 -7.1796 -7.1225 -7.1225 -4.3454 -4.3454 -4.2977 -4.2977 -4.1866 -4.1866 -4.1085 -4.1085 -3.7026 -3.7026 -3.6781 -3.6781 -3.6272 -3.6272 -3.5567 -3.5567 -2.9985 -2.9985 -2.8994 -2.8994 -2.5472 -2.5472 -2.5159 -2.5159 -2.4251 -2.4251 -2.3762 -2.3762 -2.2821 -2.2821 -2.1560 -2.1560 -2.0226 -2.0226 -2.0106 -2.0106 -1.6905 -1.6905 -1.6869 -1.6869 -1.5293 -1.5293 -1.4790 -1.4790 -1.2380 -1.2380 -0.9559 -0.9559 3.6813 3.6813 3.9049 3.9049 4.8238 4.8238 4.9772 4.9772 6.0199 6.0199 6.0739 6.0739 8.9071 8.9071 9.8672 9.8672 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 0.0000 0.0000 0.0000 0.0000 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 0.2015-0.0000 ( 7374 PWs) bands (ev): -25.7837 -25.7835 -25.7401 -25.7400 -22.7316 -22.7311 -22.7272 -22.7253 -22.6718 -22.6705 -22.6395 -22.6383 -22.1820 -22.1815 -22.1022 -22.1012 -21.5688 -21.5688 -21.5381 -21.5380 -14.8378 -14.8378 -14.6801 -14.6801 -7.8426 -7.7632 -7.6633 -7.6263 -7.6041 -7.5478 -7.5440 -7.5096 -7.3463 -7.3099 -7.1534 -7.0979 -4.3298 -4.3276 -4.2568 -4.2480 -4.1530 -4.1461 -4.0280 -4.0173 -3.7780 -3.7632 -3.7062 -3.7035 -3.6168 -3.6100 -3.5406 -3.5337 -3.0758 -3.0650 -2.8008 -2.7884 -2.5534 -2.5419 -2.4904 -2.4704 -2.3852 -2.3846 -2.3287 -2.3233 -2.3051 -2.2971 -2.1621 -2.1580 -2.0597 -2.0579 -1.9973 -1.9894 -1.7351 -1.7303 -1.6434 -1.6382 -1.5562 -1.5403 -1.4777 -1.4654 -1.3072 -1.2949 -0.7815 -0.7750 3.4114 3.4763 3.8852 3.9996 4.8312 4.9285 5.1217 5.1655 5.8369 5.8495 5.9580 5.9775 8.9136 8.9233 11.1626 11.1913 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 0.0000 0.0000 0.0000 0.0000 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 0.2015 0.2057 ( 7362 PWs) bands (ev): -25.7729 -25.7728 -25.7511 -25.7510 -22.7314 -22.7309 -22.7280 -22.7268 -22.6645 -22.6626 -22.6481 -22.6465 -22.1605 -22.1603 -22.1208 -22.1201 -21.5615 -21.5615 -21.5462 -21.5461 -14.7987 -14.7987 -14.7198 -14.7198 -7.8269 -7.7985 -7.7040 -7.6813 -7.5759 -7.5634 -7.5287 -7.5126 -7.2998 -7.2811 -7.1189 -7.1063 -4.3112 -4.3096 -4.2744 -4.2699 -4.1361 -4.1325 -4.0701 -4.0656 -3.7062 -3.6920 -3.6807 -3.6766 -3.6263 -3.6090 -3.5884 -3.5788 -3.0151 -3.0076 -2.8632 -2.8602 -2.5064 -2.4940 -2.4780 -2.4679 -2.4247 -2.4212 -2.3757 -2.3652 -2.2522 -2.2480 -2.1681 -2.1657 -2.0612 -2.0567 -2.0229 -2.0159 -1.7155 -1.7103 -1.6590 -1.6536 -1.5405 -1.5362 -1.4999 -1.4911 -1.1985 -1.1888 -0.9361 -0.9297 3.6282 3.6628 3.9205 3.9815 4.7949 4.8431 5.0117 5.0341 5.8653 5.8814 5.9276 5.9449 9.2454 9.2556 10.1309 10.1428 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 0.0000 0.0000 0.0000 0.0000 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 0.4029-0.0000 ( 7352 PWs) bands (ev): -25.7572 -25.7571 -25.7394 -25.7393 -22.7588 -22.7580 -22.7572 -22.7554 -22.6755 -22.6750 -22.6304 -22.6299 -22.1706 -22.1701 -22.1104 -22.1097 -21.5808 -21.5808 -21.5344 -21.5344 -14.8414 -14.8414 -14.5973 -14.5973 -7.9200 -7.8879 -7.7350 -7.7196 -7.6994 -7.6813 -7.6292 -7.6076 -7.2720 -7.2529 -7.0506 -7.0275 -4.2874 -4.2839 -4.2310 -4.2281 -4.1002 -4.0942 -3.9534 -3.9469 -3.8052 -3.7912 -3.6863 -3.6806 -3.6114 -3.6075 -3.5473 -3.5454 -3.0351 -3.0314 -2.8366 -2.8342 -2.4893 -2.4855 -2.4243 -2.4201 -2.3566 -2.3495 -2.2797 -2.2753 -2.2551 -2.2479 -2.1728 -2.1666 -2.1156 -2.1120 -2.0728 -2.0633 -1.7503 -1.7479 -1.6418 -1.6391 -1.5297 -1.5095 -1.5040 -1.4850 -1.2430 -1.2361 -0.7343 -0.7301 3.4754 3.5111 4.1269 4.2331 4.6944 4.8075 5.0428 5.0837 5.5994 5.6069 5.7703 5.7856 9.8262 9.8396 11.0664 11.0721 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 0.0000 0.0000 0.0000 0.0000 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 0.4029 0.2057 ( 7350 PWs) bands (ev): -25.7527 -25.7526 -25.7438 -25.7437 -22.7597 -22.7591 -22.7580 -22.7571 -22.6657 -22.6639 -22.6432 -22.6417 -22.1532 -22.1526 -22.1233 -22.1226 -21.5695 -21.5695 -21.5463 -21.5462 -14.7827 -14.7827 -14.6607 -14.6607 -7.8385 -7.8172 -7.7402 -7.7284 -7.6371 -7.6176 -7.5463 -7.5348 -7.3825 -7.3696 -7.1785 -7.1722 -4.2736 -4.2704 -4.2472 -4.2427 -4.0713 -4.0660 -4.0030 -3.9982 -3.7127 -3.7028 -3.6580 -3.6430 -3.5868 -3.5723 -3.5459 -3.5391 -3.0277 -3.0238 -2.9327 -2.9299 -2.4832 -2.4799 -2.4498 -2.4464 -2.3519 -2.3483 -2.3081 -2.3063 -2.2170 -2.2093 -2.1680 -2.1627 -2.0872 -2.0834 -2.0648 -2.0571 -1.7194 -1.7128 -1.6437 -1.6349 -1.5497 -1.5454 -1.5234 -1.5157 -1.1345 -1.1267 -0.8784 -0.8736 3.6137 3.6314 3.9599 3.9950 4.8437 4.8797 5.0353 5.0613 5.6360 5.6613 5.7246 5.7465 10.0862 10.1009 10.7943 10.8149 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 0.0000 0.0000 0.0000 0.0000 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 0.0242-0.0000 ( 7374 PWs) bands (ev): -25.7837 -25.7835 -25.7401 -25.7400 -22.7316 -22.7311 -22.7272 -22.7253 -22.6718 -22.6705 -22.6395 -22.6383 -22.1820 -22.1815 -22.1022 -22.1012 -21.5688 -21.5688 -21.5381 -21.5380 -14.8378 -14.8378 -14.6801 -14.6801 -7.8426 -7.7632 -7.6633 -7.6263 -7.6041 -7.5478 -7.5440 -7.5096 -7.3463 -7.3099 -7.1534 -7.0979 -4.3298 -4.3276 -4.2568 -4.2480 -4.1530 -4.1461 -4.0280 -4.0173 -3.7780 -3.7632 -3.7062 -3.7035 -3.6168 -3.6100 -3.5406 -3.5337 -3.0758 -3.0650 -2.8008 -2.7884 -2.5534 -2.5419 -2.4904 -2.4704 -2.3852 -2.3846 -2.3287 -2.3233 -2.3051 -2.2971 -2.1621 -2.1580 -2.0597 -2.0579 -1.9973 -1.9894 -1.7351 -1.7303 -1.6434 -1.6382 -1.5562 -1.5403 -1.4777 -1.4654 -1.3072 -1.2949 -0.7815 -0.7750 3.4114 3.4763 3.8852 3.9996 4.8312 4.9285 5.1217 5.1655 5.8369 5.8495 5.9580 5.9775 8.9136 8.9233 11.1626 11.1913 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 0.0000 0.0000 0.0000 0.0000 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 0.0242 0.2057 ( 7362 PWs) bands (ev): -25.7729 -25.7728 -25.7511 -25.7510 -22.7314 -22.7309 -22.7280 -22.7268 -22.6645 -22.6626 -22.6481 -22.6465 -22.1605 -22.1603 -22.1208 -22.1201 -21.5615 -21.5615 -21.5462 -21.5461 -14.7987 -14.7987 -14.7198 -14.7198 -7.8269 -7.7985 -7.7040 -7.6813 -7.5759 -7.5634 -7.5287 -7.5126 -7.2998 -7.2811 -7.1189 -7.1063 -4.3112 -4.3096 -4.2744 -4.2699 -4.1361 -4.1325 -4.0701 -4.0656 -3.7062 -3.6920 -3.6807 -3.6766 -3.6263 -3.6090 -3.5884 -3.5788 -3.0151 -3.0076 -2.8632 -2.8602 -2.5064 -2.4940 -2.4780 -2.4679 -2.4247 -2.4212 -2.3757 -2.3652 -2.2522 -2.2480 -2.1681 -2.1657 -2.0612 -2.0567 -2.0229 -2.0159 -1.7155 -1.7103 -1.6590 -1.6536 -1.5405 -1.5362 -1.4999 -1.4911 -1.1985 -1.1888 -0.9361 -0.9297 3.6282 3.6628 3.9205 3.9815 4.7949 4.8431 5.0117 5.0341 5.8653 5.8814 5.9276 5.9449 9.2454 9.2556 10.1309 10.1428 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 0.0000 0.0000 0.0000 0.0000 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 0.2256-0.0000 ( 7336 PWs) bands (ev): -25.7729 -25.7727 -25.7327 -25.7326 -22.7495 -22.7493 -22.7485 -22.7475 -22.6682 -22.6681 -22.6428 -22.6427 -22.1812 -22.1807 -22.0992 -22.0986 -21.5578 -21.5576 -21.5506 -21.5505 -14.7794 -14.7794 -14.6768 -14.6768 -7.8137 -7.8043 -7.7383 -7.7255 -7.6020 -7.5842 -7.5280 -7.5219 -7.3818 -7.3802 -7.2500 -7.2358 -4.3058 -4.3038 -4.2363 -4.2276 -4.0469 -4.0364 -4.0342 -4.0156 -3.7954 -3.7824 -3.7106 -3.6869 -3.6240 -3.6111 -3.4619 -3.4502 -2.8895 -2.8863 -2.8526 -2.8491 -2.4542 -2.4497 -2.4294 -2.4199 -2.3963 -2.3796 -2.3507 -2.3400 -2.3013 -2.2858 -2.2441 -2.2315 -2.0671 -2.0602 -2.0221 -2.0123 -1.7575 -1.7394 -1.7057 -1.6834 -1.5250 -1.5088 -1.4914 -1.4705 -1.2654 -1.2527 -0.7030 -0.6966 3.4444 3.4538 3.9235 3.9336 4.9198 4.9272 5.1910 5.2116 5.6167 5.6549 5.7177 5.7397 9.2972 9.3101 11.4883 11.5250 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 0.0000 0.0000 0.0000 0.0000 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 0.2256 0.2057 ( 7353 PWs) bands (ev): -25.7630 -25.7628 -25.7429 -25.7428 -22.7504 -22.7503 -22.7490 -22.7485 -22.6612 -22.6611 -22.6483 -22.6482 -22.1608 -22.1607 -22.1199 -22.1195 -21.5556 -21.5554 -21.5519 -21.5519 -14.7532 -14.7532 -14.7019 -14.7019 -7.8601 -7.8573 -7.7883 -7.7717 -7.6734 -7.6694 -7.6066 -7.6000 -7.1885 -7.1857 -7.1410 -7.1338 -4.2832 -4.2821 -4.2476 -4.2428 -4.0734 -4.0653 -4.0608 -4.0564 -3.7478 -3.7449 -3.6711 -3.6540 -3.6166 -3.6101 -3.5604 -3.5505 -2.8657 -2.8645 -2.8548 -2.8525 -2.4646 -2.4611 -2.4473 -2.4458 -2.4123 -2.4076 -2.3715 -2.3628 -2.2212 -2.2199 -2.2041 -2.1953 -2.0722 -2.0641 -2.0497 -2.0402 -1.7245 -1.7171 -1.6994 -1.6834 -1.5343 -1.5278 -1.5187 -1.5031 -1.1499 -1.1392 -0.8732 -0.8657 3.7195 3.7298 3.9825 3.9929 4.8252 4.8399 4.9827 5.0025 5.6355 5.6578 5.7013 5.7168 9.6243 9.6383 10.4838 10.5007 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 0.0000 0.0000 0.0000 0.0000 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 0.4271-0.0000 ( 7361 PWs) bands (ev): -25.7520 -25.7519 -25.7302 -25.7301 -22.7603 -22.7595 -22.7572 -22.7559 -22.6797 -22.6781 -22.6435 -22.6426 -22.1741 -22.1731 -22.1058 -22.1051 -21.5842 -21.5839 -21.5466 -21.5465 -14.8047 -14.8047 -14.6141 -14.6141 -7.8752 -7.8249 -7.7286 -7.7179 -7.6553 -7.6288 -7.6032 -7.5390 -7.3840 -7.3236 -7.2017 -7.1243 -4.2421 -4.2346 -4.2015 -4.2004 -4.0544 -4.0454 -3.9776 -3.9741 -3.8085 -3.7969 -3.6689 -3.6655 -3.6410 -3.6167 -3.5044 -3.4878 -3.0479 -3.0415 -2.8860 -2.8820 -2.4669 -2.4508 -2.4230 -2.4167 -2.3506 -2.3452 -2.3052 -2.2921 -2.2541 -2.2431 -2.1655 -2.1556 -2.0834 -2.0799 -2.0592 -2.0474 -1.7726 -1.7600 -1.6859 -1.6678 -1.5144 -1.5073 -1.4932 -1.4902 -1.2692 -1.2630 -0.7170 -0.7166 3.4262 3.4814 4.0027 4.1030 4.8203 4.9098 5.1204 5.1782 5.6007 5.6279 5.7584 5.7661 10.1034 10.1165 11.1641 11.1730 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 0.0000 0.0000 0.0000 0.0000 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 0.4271 0.2057 ( 7351 PWs) bands (ev): -25.7465 -25.7464 -25.7356 -25.7355 -22.7607 -22.7602 -22.7581 -22.7574 -22.6707 -22.6689 -22.6524 -22.6510 -22.1570 -22.1564 -22.1229 -22.1224 -21.5740 -21.5737 -21.5552 -21.5550 -14.7578 -14.7578 -14.6626 -14.6625 -7.8834 -7.8507 -7.7744 -7.7350 -7.6717 -7.6470 -7.5913 -7.5613 -7.3140 -7.2900 -7.1346 -7.1116 -4.2294 -4.2202 -4.2071 -4.1977 -4.0528 -4.0413 -3.9901 -3.9828 -3.7986 -3.7923 -3.6811 -3.6750 -3.6207 -3.6024 -3.5720 -3.5614 -2.9953 -2.9922 -2.9195 -2.9159 -2.4874 -2.4827 -2.4472 -2.4455 -2.3094 -2.3058 -2.2839 -2.2745 -2.2436 -2.2316 -2.1763 -2.1685 -2.0649 -2.0574 -2.0552 -2.0444 -1.7309 -1.7238 -1.6756 -1.6617 -1.5436 -1.5357 -1.5235 -1.5192 -1.1552 -1.1496 -0.8813 -0.8793 3.6536 3.6871 3.9897 4.0384 4.8083 4.8578 5.0107 5.0571 5.6301 5.6559 5.7174 5.7330 10.3834 10.3983 11.1047 11.1240 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3787 0.0000 ( 7350 PWs) bands (ev): -25.7472 -25.7471 -25.7388 -25.7388 -22.7445 -22.7433 -22.7403 -22.7383 -22.6894 -22.6869 -22.6447 -22.6436 -22.1692 -22.1683 -22.1141 -22.1138 -21.6001 -21.5998 -21.5429 -21.5428 -14.8575 -14.8575 -14.5999 -14.5999 -7.8951 -7.8798 -7.7087 -7.6961 -7.6023 -7.5905 -7.5343 -7.5230 -7.2848 -7.2480 -7.0768 -7.0297 -4.2344 -4.2269 -4.1608 -4.1551 -4.1406 -4.1294 -3.9933 -3.9861 -3.7997 -3.7849 -3.7501 -3.7475 -3.6975 -3.6828 -3.5096 -3.4992 -3.2057 -3.2004 -2.8791 -2.8696 -2.5503 -2.5458 -2.4270 -2.4206 -2.3393 -2.3374 -2.2808 -2.2670 -2.2055 -2.2034 -2.1325 -2.1211 -2.0934 -2.0831 -2.0488 -2.0456 -1.7810 -1.7699 -1.6347 -1.6143 -1.5507 -1.5286 -1.4906 -1.4814 -1.2991 -1.2881 -0.8174 -0.8134 3.4371 3.4709 4.1479 4.2073 4.7240 4.7728 5.0594 5.0861 5.8162 5.8183 5.9877 5.9964 9.9855 9.9987 11.1377 11.1422 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3787 0.2057 ( 7350 PWs) bands (ev): -25.7451 -25.7449 -25.7408 -25.7408 -22.7444 -22.7435 -22.7404 -22.7393 -22.6800 -22.6774 -22.6575 -22.6558 -22.1539 -22.1531 -22.1264 -22.1259 -21.5856 -21.5854 -21.5569 -21.5568 -14.7955 -14.7955 -14.6669 -14.6668 -7.8124 -7.7968 -7.6571 -7.6400 -7.5753 -7.5577 -7.5033 -7.4928 -7.3891 -7.3674 -7.1833 -7.1600 -4.2151 -4.2078 -4.1765 -4.1703 -4.0886 -4.0777 -4.0048 -3.9968 -3.8218 -3.8059 -3.7064 -3.6983 -3.6657 -3.6578 -3.5704 -3.5658 -3.1373 -3.1318 -2.9730 -2.9634 -2.5070 -2.5024 -2.4407 -2.4349 -2.2989 -2.2950 -2.2751 -2.2619 -2.2301 -2.2228 -2.1726 -2.1653 -2.0599 -2.0533 -2.0357 -2.0321 -1.7237 -1.7161 -1.6342 -1.6229 -1.5613 -1.5510 -1.5191 -1.5136 -1.2054 -1.1965 -0.9600 -0.9561 3.5768 3.5996 3.9412 3.9612 4.8694 4.8832 5.0470 5.0661 5.8548 5.8661 5.9433 5.9545 10.2115 10.2257 10.8172 10.8374 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1773-0.0000 ( 7359 PWs) bands (ev): -25.7714 -25.7712 -25.7403 -25.7403 -22.7224 -22.7218 -22.7167 -22.7157 -22.6887 -22.6887 -22.6448 -22.6444 -22.1759 -22.1757 -22.1105 -22.1095 -21.5911 -21.5910 -21.5371 -21.5370 -14.8807 -14.8807 -14.6376 -14.6376 -7.8970 -7.8409 -7.7191 -7.6517 -7.5385 -7.5369 -7.4774 -7.4733 -7.2466 -7.2434 -7.0330 -7.0273 -4.2584 -4.2543 -4.2287 -4.2246 -4.1853 -4.1753 -3.9938 -3.9902 -3.8266 -3.8016 -3.7960 -3.7921 -3.7225 -3.7192 -3.4846 -3.4788 -3.2463 -3.2404 -2.7546 -2.7490 -2.5865 -2.5753 -2.5129 -2.5070 -2.3312 -2.3254 -2.3165 -2.3162 -2.2937 -2.2802 -2.1111 -2.1087 -2.0820 -2.0716 -1.9835 -1.9813 -1.7750 -1.7651 -1.5929 -1.5887 -1.5750 -1.5683 -1.4737 -1.4684 -1.3011 -1.2874 -0.8656 -0.8620 3.4297 3.4667 4.0513 4.1642 4.6996 4.8308 5.0354 5.0872 5.9640 5.9642 6.1204 6.1206 9.1636 9.1745 11.1063 11.1376 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1773 0.2057 ( 7352 PWs) bands (ev): -25.7637 -25.7636 -25.7481 -25.7481 -22.7206 -22.7204 -22.7178 -22.7173 -22.6798 -22.6796 -22.6580 -22.6576 -22.1569 -22.1567 -22.1245 -22.1238 -21.5781 -21.5780 -21.5510 -21.5510 -14.8221 -14.8220 -14.7006 -14.7005 -7.7882 -7.7549 -7.6228 -7.6070 -7.5277 -7.5077 -7.4615 -7.4571 -7.3479 -7.3469 -7.1796 -7.1730 -4.2464 -4.2423 -4.2102 -4.2075 -4.1571 -4.1546 -4.0453 -4.0431 -3.7743 -3.7595 -3.7237 -3.7232 -3.7102 -3.6997 -3.5654 -3.5597 -3.1508 -3.1428 -2.8944 -2.8888 -2.5140 -2.5108 -2.4724 -2.4637 -2.3562 -2.3526 -2.3256 -2.3199 -2.2714 -2.2692 -2.1760 -2.1754 -2.0397 -2.0334 -1.9952 -1.9907 -1.7235 -1.7170 -1.6215 -1.6204 -1.5554 -1.5534 -1.5014 -1.4974 -1.2205 -1.2108 -0.9943 -0.9933 3.5665 3.5811 3.9003 3.9404 4.8424 4.8843 5.0410 5.0553 6.0031 6.0032 6.0811 6.0812 9.4509 9.4622 10.2421 10.2552 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 0.0000 0.0000 0.0000 0.0000 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 0.0483-0.0000 ( 7352 PWs) bands (ev): -25.7572 -25.7571 -25.7394 -25.7393 -22.7588 -22.7580 -22.7572 -22.7554 -22.6755 -22.6750 -22.6304 -22.6299 -22.1706 -22.1701 -22.1104 -22.1097 -21.5808 -21.5808 -21.5344 -21.5344 -14.8414 -14.8414 -14.5973 -14.5973 -7.9200 -7.8879 -7.7350 -7.7196 -7.6994 -7.6813 -7.6292 -7.6076 -7.2720 -7.2529 -7.0506 -7.0275 -4.2874 -4.2839 -4.2310 -4.2281 -4.1002 -4.0942 -3.9534 -3.9469 -3.8052 -3.7912 -3.6863 -3.6806 -3.6114 -3.6075 -3.5473 -3.5454 -3.0351 -3.0314 -2.8366 -2.8342 -2.4893 -2.4855 -2.4243 -2.4201 -2.3566 -2.3495 -2.2797 -2.2753 -2.2551 -2.2479 -2.1728 -2.1666 -2.1156 -2.1120 -2.0728 -2.0633 -1.7503 -1.7479 -1.6418 -1.6391 -1.5297 -1.5095 -1.5040 -1.4850 -1.2430 -1.2361 -0.7343 -0.7301 3.4754 3.5111 4.1269 4.2331 4.6944 4.8075 5.0428 5.0837 5.5994 5.6069 5.7703 5.7856 9.8262 9.8396 11.0663 11.0721 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 0.0000 0.0000 0.0000 0.0000 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 0.0483 0.2057 ( 7350 PWs) bands (ev): -25.7527 -25.7526 -25.7438 -25.7437 -22.7597 -22.7591 -22.7580 -22.7571 -22.6657 -22.6639 -22.6432 -22.6417 -22.1532 -22.1526 -22.1233 -22.1226 -21.5695 -21.5695 -21.5463 -21.5462 -14.7827 -14.7827 -14.6607 -14.6607 -7.8385 -7.8172 -7.7402 -7.7284 -7.6371 -7.6176 -7.5463 -7.5348 -7.3825 -7.3696 -7.1785 -7.1722 -4.2736 -4.2704 -4.2472 -4.2427 -4.0713 -4.0660 -4.0030 -3.9982 -3.7127 -3.7028 -3.6580 -3.6430 -3.5868 -3.5723 -3.5459 -3.5391 -3.0277 -3.0238 -2.9327 -2.9299 -2.4832 -2.4799 -2.4498 -2.4464 -2.3519 -2.3483 -2.3081 -2.3063 -2.2170 -2.2093 -2.1680 -2.1627 -2.0872 -2.0834 -2.0648 -2.0571 -1.7194 -1.7128 -1.6437 -1.6349 -1.5497 -1.5454 -1.5234 -1.5157 -1.1345 -1.1267 -0.8784 -0.8736 3.6137 3.6314 3.9599 3.9950 4.8437 4.8797 5.0353 5.0613 5.6360 5.6613 5.7246 5.7465 10.0862 10.1009 10.7943 10.8149 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 0.0000 0.0000 0.0000 0.0000 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 0.2498-0.0000 ( 7361 PWs) bands (ev): -25.7520 -25.7519 -25.7302 -25.7301 -22.7603 -22.7595 -22.7572 -22.7559 -22.6797 -22.6781 -22.6435 -22.6426 -22.1741 -22.1731 -22.1058 -22.1051 -21.5842 -21.5839 -21.5466 -21.5465 -14.8047 -14.8047 -14.6141 -14.6141 -7.8752 -7.8249 -7.7286 -7.7179 -7.6553 -7.6288 -7.6032 -7.5390 -7.3840 -7.3236 -7.2017 -7.1243 -4.2421 -4.2346 -4.2015 -4.2004 -4.0544 -4.0454 -3.9776 -3.9741 -3.8085 -3.7969 -3.6689 -3.6655 -3.6410 -3.6167 -3.5044 -3.4878 -3.0479 -3.0415 -2.8860 -2.8820 -2.4669 -2.4508 -2.4230 -2.4167 -2.3506 -2.3452 -2.3052 -2.2921 -2.2541 -2.2431 -2.1655 -2.1556 -2.0834 -2.0799 -2.0592 -2.0474 -1.7726 -1.7600 -1.6859 -1.6678 -1.5144 -1.5073 -1.4932 -1.4902 -1.2692 -1.2630 -0.7170 -0.7166 3.4262 3.4814 4.0027 4.1030 4.8203 4.9098 5.1204 5.1782 5.6007 5.6279 5.7584 5.7661 10.1034 10.1165 11.1641 11.1730 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 0.0000 0.0000 0.0000 0.0000 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 0.2498 0.2057 ( 7351 PWs) bands (ev): -25.7465 -25.7464 -25.7356 -25.7355 -22.7607 -22.7602 -22.7581 -22.7574 -22.6707 -22.6689 -22.6524 -22.6510 -22.1570 -22.1564 -22.1229 -22.1224 -21.5740 -21.5737 -21.5552 -21.5550 -14.7578 -14.7578 -14.6626 -14.6625 -7.8834 -7.8507 -7.7744 -7.7350 -7.6717 -7.6470 -7.5913 -7.5613 -7.3140 -7.2900 -7.1346 -7.1116 -4.2294 -4.2202 -4.2071 -4.1977 -4.0528 -4.0413 -3.9901 -3.9828 -3.7986 -3.7923 -3.6811 -3.6750 -3.6207 -3.6024 -3.5720 -3.5614 -2.9953 -2.9922 -2.9195 -2.9159 -2.4874 -2.4827 -2.4472 -2.4455 -2.3094 -2.3058 -2.2839 -2.2745 -2.2436 -2.2316 -2.1763 -2.1685 -2.0649 -2.0574 -2.0552 -2.0444 -1.7309 -1.7238 -1.6756 -1.6617 -1.5436 -1.5357 -1.5235 -1.5192 -1.1552 -1.1496 -0.8813 -0.8793 3.6536 3.6871 3.9897 4.0384 4.8083 4.8578 5.0107 5.0571 5.6301 5.6559 5.7174 5.7330 10.3834 10.3983 11.1047 11.1240 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 0.0000 0.0000 0.0000 0.0000 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 0.4513-0.0000 ( 7338 PWs) bands (ev): -25.7403 -25.7402 -25.7221 -25.7221 -22.7495 -22.7483 -22.7413 -22.7393 -22.6937 -22.6919 -22.6641 -22.6623 -22.1746 -22.1741 -22.1055 -22.1055 -21.6060 -21.6057 -21.5625 -21.5624 -14.7981 -14.7981 -14.6274 -14.6274 -7.7615 -7.7569 -7.6391 -7.6353 -7.5461 -7.5389 -7.5113 -7.5086 -7.3873 -7.3858 -7.3018 -7.2891 -4.2312 -4.2288 -4.0978 -4.0958 -4.0683 -4.0638 -3.9886 -3.9678 -3.7529 -3.7397 -3.7302 -3.7212 -3.7014 -3.6917 -3.4641 -3.4588 -3.1735 -3.1665 -3.0363 -3.0338 -2.5457 -2.5294 -2.4349 -2.4220 -2.3870 -2.3837 -2.2024 -2.1914 -2.1646 -2.1567 -2.1256 -2.1240 -2.0594 -2.0500 -2.0463 -2.0363 -1.7885 -1.7773 -1.6692 -1.6461 -1.5473 -1.5233 -1.4890 -1.4803 -1.3717 -1.3682 -0.7858 -0.7838 3.3821 3.3990 3.9717 3.9831 4.9338 4.9352 5.1928 5.2194 5.8180 5.8375 5.9724 5.9802 10.6806 10.6910 11.2650 11.2667 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 0.0000 0.0000 0.0000 0.0000 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 0.4513 0.2057 ( 7354 PWs) bands (ev): -25.7358 -25.7357 -25.7267 -25.7266 -22.7483 -22.7473 -22.7426 -22.7413 -22.6860 -22.6843 -22.6705 -22.6688 -22.1597 -22.1593 -22.1253 -22.1252 -21.5930 -21.5927 -21.5714 -21.5713 -14.7554 -14.7554 -14.6701 -14.6701 -7.8476 -7.8435 -7.7995 -7.7909 -7.5537 -7.5526 -7.5185 -7.5158 -7.1974 -7.1944 -7.1643 -7.1577 -4.1893 -4.1879 -4.1277 -4.1227 -4.0393 -4.0368 -4.0065 -3.9947 -3.8332 -3.8240 -3.8053 -3.8052 -3.6592 -3.6542 -3.5568 -3.5541 -3.0934 -3.0908 -3.0366 -3.0348 -2.5094 -2.5042 -2.4235 -2.4221 -2.3223 -2.3205 -2.2012 -2.1958 -2.1881 -2.1844 -2.1625 -2.1569 -2.0514 -2.0439 -2.0370 -2.0303 -1.7335 -1.7277 -1.6705 -1.6560 -1.5575 -1.5428 -1.5183 -1.5138 -1.2503 -1.2487 -0.9632 -0.9626 3.6679 3.6872 3.9821 4.0003 4.8525 4.8634 4.9948 5.0164 5.8522 5.8630 5.9379 5.9390 10.9393 10.9505 11.3558 11.3572 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3546-0.0000 ( 7360 PWs) bands (ev): -25.7367 -25.7367 -25.7282 -25.7281 -22.7338 -22.7335 -22.7281 -22.7271 -22.7038 -22.7035 -22.6663 -22.6659 -22.1719 -22.1708 -22.1112 -22.1107 -21.6160 -21.6157 -21.5602 -21.5600 -14.8337 -14.8337 -14.6155 -14.6155 -7.8419 -7.7778 -7.6652 -7.5900 -7.5626 -7.5269 -7.4438 -7.4357 -7.3584 -7.3316 -7.2244 -7.1557 -4.2334 -4.2302 -4.1431 -4.1325 -4.0405 -4.0385 -4.0178 -4.0058 -3.8173 -3.8088 -3.7609 -3.7577 -3.6924 -3.6862 -3.4354 -3.4307 -3.2540 -3.2535 -3.0529 -3.0428 -2.5803 -2.5756 -2.4218 -2.4212 -2.3887 -2.3877 -2.1835 -2.1811 -2.1302 -2.1276 -2.1117 -2.1113 -2.0693 -2.0622 -2.0463 -2.0460 -1.8014 -1.7953 -1.6008 -1.5998 -1.5778 -1.5759 -1.4817 -1.4774 -1.3884 -1.3798 -0.8407 -0.8404 3.3687 3.4173 3.9969 4.0835 4.8392 4.9213 5.1347 5.1782 5.9449 5.9457 6.1259 6.1264 10.5760 10.5871 11.2857 11.2872 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3546 0.2057 ( 7353 PWs) bands (ev): -25.7345 -25.7345 -25.7303 -25.7302 -22.7320 -22.7318 -22.7290 -22.7286 -22.6951 -22.6947 -22.6760 -22.6759 -22.1580 -22.1573 -22.1275 -22.1275 -21.6003 -21.6001 -21.5724 -21.5724 -14.7802 -14.7802 -14.6711 -14.6711 -7.8542 -7.8422 -7.7227 -7.7004 -7.4855 -7.4795 -7.4538 -7.4468 -7.3064 -7.3003 -7.1382 -7.1203 -4.1789 -4.1761 -4.1194 -4.1147 -4.0808 -4.0740 -4.0211 -4.0173 -3.8889 -3.8845 -3.8170 -3.8070 -3.6508 -3.6453 -3.5273 -3.5223 -3.1750 -3.1699 -3.0797 -3.0711 -2.5136 -2.5094 -2.4200 -2.4168 -2.3280 -2.3278 -2.1972 -2.1919 -2.1731 -2.1631 -2.1392 -2.1382 -2.0567 -2.0528 -2.0424 -2.0403 -1.7333 -1.7291 -1.6336 -1.6333 -1.5646 -1.5634 -1.5123 -1.5098 -1.2817 -1.2755 -1.0081 -1.0071 3.6018 3.6312 3.9565 3.9945 4.8353 4.8669 5.0322 5.0562 5.9888 5.9891 6.0790 6.0793 10.7503 10.7621 11.1669 11.1821 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1531-0.0000 ( 7350 PWs) bands (ev): -25.7472 -25.7471 -25.7388 -25.7388 -22.7445 -22.7433 -22.7403 -22.7383 -22.6894 -22.6869 -22.6447 -22.6436 -22.1692 -22.1683 -22.1141 -22.1138 -21.6001 -21.5998 -21.5429 -21.5428 -14.8575 -14.8575 -14.5999 -14.5999 -7.8951 -7.8798 -7.7087 -7.6961 -7.6023 -7.5905 -7.5343 -7.5230 -7.2848 -7.2480 -7.0768 -7.0297 -4.2344 -4.2269 -4.1608 -4.1551 -4.1406 -4.1294 -3.9933 -3.9861 -3.7997 -3.7849 -3.7501 -3.7475 -3.6975 -3.6828 -3.5096 -3.4992 -3.2057 -3.2004 -2.8791 -2.8696 -2.5503 -2.5458 -2.4270 -2.4206 -2.3393 -2.3374 -2.2808 -2.2670 -2.2055 -2.2034 -2.1325 -2.1211 -2.0934 -2.0831 -2.0488 -2.0456 -1.7810 -1.7699 -1.6347 -1.6143 -1.5507 -1.5286 -1.4906 -1.4814 -1.2991 -1.2881 -0.8174 -0.8134 3.4371 3.4709 4.1479 4.2073 4.7240 4.7728 5.0594 5.0861 5.8162 5.8183 5.9877 5.9964 9.9855 9.9987 11.1377 11.1422 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1531 0.2057 ( 7350 PWs) bands (ev): -25.7451 -25.7449 -25.7408 -25.7408 -22.7444 -22.7435 -22.7404 -22.7393 -22.6800 -22.6774 -22.6575 -22.6558 -22.1539 -22.1531 -22.1264 -22.1259 -21.5856 -21.5854 -21.5569 -21.5568 -14.7955 -14.7955 -14.6669 -14.6668 -7.8124 -7.7968 -7.6571 -7.6400 -7.5753 -7.5577 -7.5033 -7.4928 -7.3891 -7.3674 -7.1833 -7.1600 -4.2151 -4.2078 -4.1765 -4.1703 -4.0886 -4.0777 -4.0048 -3.9968 -3.8218 -3.8059 -3.7064 -3.6983 -3.6657 -3.6578 -3.5704 -3.5658 -3.1373 -3.1318 -2.9730 -2.9634 -2.5070 -2.5024 -2.4407 -2.4349 -2.2989 -2.2950 -2.2751 -2.2619 -2.2301 -2.2228 -2.1726 -2.1653 -2.0599 -2.0533 -2.0357 -2.0321 -1.7237 -1.7161 -1.6342 -1.6229 -1.5613 -1.5510 -1.5191 -1.5136 -1.2054 -1.1965 -0.9600 -0.9561 3.5768 3.5996 3.9412 3.9612 4.8694 4.8832 5.0470 5.0661 5.8548 5.8661 5.9433 5.9545 10.2115 10.2257 10.8172 10.8374 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 0.0000 0.0000 0.0000 0.0000 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 2.2082 ev ! total energy = -545.90755172 Ry Harris-Foulkes estimate = -545.90755157 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.18917654 Ry hartree contribution = 209.68304040 Ry xc contribution = -112.84611406 Ry ewald contribution = -305.55530151 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BrF5.save init_run : 6.92s CPU 17.11s WALL ( 1 calls) electrons : 210.57s CPU 215.77s WALL ( 1 calls) Called by init_run: wfcinit : 4.70s CPU 6.84s WALL ( 1 calls) potinit : 0.53s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 185.32s CPU 188.98s WALL ( 11 calls) sum_band : 22.87s CPU 23.20s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.96s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.26s CPU 0.80s WALL ( 12 calls) newd : 1.57s CPU 1.77s WALL ( 12 calls) mix_rho : 0.61s CPU 1.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.43s WALL ( 598 calls) cegterg : 181.73s CPU 185.22s WALL ( 286 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.30s WALL ( 286 calls) addusdens : 0.55s CPU 0.55s WALL ( 11 calls) Called by *egterg: h_psi : 90.28s CPU 92.14s WALL ( 1024 calls) s_psi : 7.31s CPU 7.41s WALL ( 1024 calls) g_psi : 0.19s CPU 0.18s WALL ( 712 calls) cdiaghg : 50.34s CPU 50.30s WALL ( 998 calls) cegterg:over : 15.96s CPU 15.89s WALL ( 712 calls) cegterg:upda : 4.24s CPU 4.36s WALL ( 712 calls) cegterg:last : 2.71s CPU 2.75s WALL ( 286 calls) Called by h_psi: h_psi:vloc : 72.18s CPU 72.87s WALL ( 1024 calls) h_psi:vnl : 17.86s CPU 18.96s WALL ( 1024 calls) add_vuspsi : 6.15s CPU 6.42s WALL ( 1024 calls) General routines calbec : 16.37s CPU 17.12s WALL ( 1310 calls) fft : 0.72s CPU 1.61s WALL ( 356 calls) ffts : 0.08s CPU 0.09s WALL ( 92 calls) fftw : 82.97s CPU 83.79s WALL ( 337240 calls) interpolate : 0.32s CPU 0.45s WALL ( 92 calls) Parallel routines fft_scatter : 50.35s CPU 49.77s WALL ( 337688 calls) PWSCF : 3m47.43s CPU 4m55.71s WALL This run was terminated on: 0:59:23 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=