Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:21:17 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 75 47 13 3297 1636 247 Max 76 48 14 3302 1666 254 Sum 2421 1533 437 105573 52811 7999 bravais-lattice index = 14 lattice parameter (alat) = 9.7979 a.u. unit-cell volume = 1107.6873 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 9.797851 celldm(2)= 1.001312 celldm(3)= 1.176130 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001312 0.000000 ) a(3) = ( 0.000000 0.000000 1.176130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998690 -0.000000 ) b(3) = ( 0.000000 0.000000 0.850246 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2125615), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4251230), wk = 0.0100000 k( 4) = ( 0.0000000 0.1997380 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1997380 0.2125615), wk = 0.0400000 k( 6) = ( 0.0000000 0.1997380 -0.4251230), wk = 0.0200000 k( 7) = ( 0.0000000 0.3994761 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3994761 0.2125615), wk = 0.0400000 k( 9) = ( 0.0000000 0.3994761 -0.4251230), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2125615), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.4251230), wk = 0.0200000 k( 13) = ( 0.2000000 0.1997380 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1997380 0.2125615), wk = 0.0800000 k( 15) = ( 0.2000000 0.1997380 -0.4251230), wk = 0.0400000 k( 16) = ( 0.2000000 0.3994761 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3994761 0.2125615), wk = 0.0800000 k( 18) = ( 0.2000000 0.3994761 -0.4251230), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2125615), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.4251230), wk = 0.0200000 k( 22) = ( 0.4000000 0.1997380 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1997380 0.2125615), wk = 0.0800000 k( 24) = ( 0.4000000 0.1997380 -0.4251230), wk = 0.0400000 k( 25) = ( 0.4000000 0.3994761 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3994761 0.2125615), wk = 0.0800000 k( 27) = ( 0.4000000 0.3994761 -0.4251230), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 105573 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 52811 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 412, 96) NL pseudopotentials 0.60 Mb ( 206, 192) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3302) G-vector shells 0.01 Mb ( 1651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 412, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 79.99207, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 62.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 15.9 secs total energy = -660.80758992 Ry Harris-Foulkes estimate = -661.36679799 Ry estimated scf accuracy < 1.23401924 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs total energy = -660.85691999 Ry Harris-Foulkes estimate = -661.04306456 Ry estimated scf accuracy < 0.91239179 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.3 total cpu time spent up to now is 45.8 secs total energy = -632.66451992 Ry Harris-Foulkes estimate = -668.66823851 Ry estimated scf accuracy < 36974.13280744 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 6.1 total cpu time spent up to now is 64.3 secs total energy = -651.53925033 Ry Harris-Foulkes estimate = -662.66085351 Ry estimated scf accuracy < 6951.30438702 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 4.6 total cpu time spent up to now is 78.2 secs total energy = -660.99402873 Ry Harris-Foulkes estimate = -660.98040081 Ry estimated scf accuracy < 0.70153873 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 86.8 secs total energy = -661.00616620 Ry Harris-Foulkes estimate = -660.99583295 Ry estimated scf accuracy < 0.47912930 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 96.2 secs total energy = -661.01003984 Ry Harris-Foulkes estimate = -661.01298999 Ry estimated scf accuracy < 0.85375795 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 1.3 total cpu time spent up to now is 105.0 secs total energy = -661.01756883 Ry Harris-Foulkes estimate = -661.01433065 Ry estimated scf accuracy < 0.31367444 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.5 secs total energy = -661.01849348 Ry Harris-Foulkes estimate = -661.01779376 Ry estimated scf accuracy < 0.30989024 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.1 secs total energy = -661.01898720 Ry Harris-Foulkes estimate = -661.01867964 Ry estimated scf accuracy < 0.22734671 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.7 secs total energy = -661.01899833 Ry Harris-Foulkes estimate = -661.01904849 Ry estimated scf accuracy < 0.18233347 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.3 secs total energy = -661.01574324 Ry Harris-Foulkes estimate = -661.01904461 Ry estimated scf accuracy < 0.14589057 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 148.7 secs total energy = -661.01517506 Ry Harris-Foulkes estimate = -661.01850306 Ry estimated scf accuracy < 0.07995695 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 2.3 total cpu time spent up to now is 158.8 secs total energy = -661.01448540 Ry Harris-Foulkes estimate = -661.02179627 Ry estimated scf accuracy < 0.34893751 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 2.3 total cpu time spent up to now is 168.6 secs total energy = -661.01779623 Ry Harris-Foulkes estimate = -661.01782436 Ry estimated scf accuracy < 0.00186825 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 7.8 total cpu time spent up to now is 183.0 secs total energy = -661.01784883 Ry Harris-Foulkes estimate = -661.01784289 Ry estimated scf accuracy < 0.00011687 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 192.4 secs total energy = -661.01785690 Ry Harris-Foulkes estimate = -661.01785232 Ry estimated scf accuracy < 0.00000653 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 1.9 total cpu time spent up to now is 205.0 secs total energy = -661.01785926 Ry Harris-Foulkes estimate = -661.01785712 Ry estimated scf accuracy < 0.00000689 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 214.4 secs total energy = -661.01786052 Ry Harris-Foulkes estimate = -661.01785943 Ry estimated scf accuracy < 0.00000162 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 223.7 secs total energy = -661.01786110 Ry Harris-Foulkes estimate = -661.01786056 Ry estimated scf accuracy < 0.00000130 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 233.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6573 PWs) bands (ev): -15.7850 -15.7850 -15.6563 -15.6563 -14.8814 -14.8814 -14.7948 -14.7948 -4.7773 -4.7773 -4.7309 -4.7309 -4.7094 -4.7094 -4.6593 -4.6593 -3.9878 -3.9878 -3.9623 -3.9623 -3.9309 -3.9309 -3.8164 -3.8164 -2.6775 -2.6775 -2.6418 -2.6418 -2.5895 -2.5895 -2.5007 -2.5007 -2.4890 -2.4890 -2.3970 -2.3970 -1.8879 -1.8879 -1.8071 -1.8071 -1.7993 -1.7993 -1.7832 -1.7832 -1.6919 -1.6919 -1.5454 -1.5454 0.9929 0.9929 1.6419 1.6419 1.9348 1.9348 2.0911 2.0911 2.2792 2.2792 2.5807 2.5807 2.9608 2.9608 3.0408 3.0408 3.0929 3.0929 3.1265 3.1265 3.3399 3.3399 3.6282 3.6282 3.6711 3.6711 4.7149 4.7149 5.1047 5.1047 5.6216 5.6216 9.3039 9.3039 9.6566 9.6566 10.3842 10.3842 12.3160 12.3160 12.5626 12.5626 13.2895 13.2895 13.5621 13.5621 13.8414 13.8414 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 0.0000 0.0000 0.0000 0.0000 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 0.2126 ( 6598 PWs) bands (ev): -15.7840 -15.7840 -15.6557 -15.6557 -14.8810 -14.8810 -14.7940 -14.7940 -4.7773 -4.7773 -4.7323 -4.7323 -4.7107 -4.7107 -4.6602 -4.6602 -3.9878 -3.9878 -3.9683 -3.9683 -3.9418 -3.9418 -3.8168 -3.8168 -2.6781 -2.6781 -2.6410 -2.6410 -2.5924 -2.5924 -2.5080 -2.5080 -2.4863 -2.4863 -2.4041 -2.4041 -1.8898 -1.8898 -1.8313 -1.8313 -1.8119 -1.8119 -1.7937 -1.7937 -1.6979 -1.6979 -1.5454 -1.5454 0.7091 0.7091 1.9086 1.9086 1.9599 1.9599 2.1580 2.1580 2.3140 2.3140 2.5091 2.5091 2.9139 2.9139 3.0125 3.0125 3.0988 3.0988 3.3209 3.3209 3.3866 3.3866 3.6110 3.6110 3.6448 3.6448 4.9823 4.9823 5.0132 5.0132 5.7722 5.7722 9.3015 9.3015 9.7316 9.7316 10.4669 10.4669 12.0772 12.0772 12.2627 12.2627 12.9357 12.9357 13.2508 13.2508 13.5412 13.5412 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4251 ( 6614 PWs) bands (ev): -15.7830 -15.7830 -15.6551 -15.6551 -14.8806 -14.8806 -14.7933 -14.7933 -4.7772 -4.7772 -4.7336 -4.7336 -4.7121 -4.7121 -4.6611 -4.6611 -3.9883 -3.9883 -3.9736 -3.9736 -3.9529 -3.9529 -3.8171 -3.8171 -2.6787 -2.6787 -2.6393 -2.6393 -2.5949 -2.5949 -2.5157 -2.5157 -2.4830 -2.4830 -2.4125 -2.4125 -1.8917 -1.8917 -1.8531 -1.8531 -1.8237 -1.8237 -1.8076 -1.8076 -1.7039 -1.7039 -1.5453 -1.5453 0.5422 0.5422 1.9019 1.9019 2.1039 2.1039 2.2352 2.2352 2.3642 2.3642 2.4531 2.4531 2.8531 2.8531 2.9493 2.9493 3.1157 3.1157 3.3323 3.3323 3.5870 3.5870 3.6270 3.6270 3.8080 3.8080 4.7137 4.7137 5.2967 5.2967 5.9305 5.9305 9.3507 9.3507 9.9337 9.9337 10.4304 10.4304 11.9379 11.9379 11.9454 11.9454 12.5193 12.5193 12.8303 12.8303 13.0869 13.0873 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.0000 ( 6588 PWs) bands (ev): -15.7801 -15.7800 -15.6565 -15.6564 -14.8733 -14.8732 -14.7926 -14.7924 -4.7743 -4.7675 -4.7364 -4.7267 -4.7139 -4.7006 -4.6741 -4.6559 -3.9913 -3.9838 -3.9722 -3.9646 -3.9431 -3.9364 -3.8528 -3.8413 -2.6808 -2.6636 -2.6498 -2.6003 -2.5950 -2.5617 -2.5112 -2.5079 -2.5056 -2.4876 -2.4573 -2.4126 -1.9010 -1.8854 -1.8416 -1.8284 -1.8265 -1.8004 -1.7925 -1.7883 -1.7284 -1.7197 -1.6047 -1.5983 0.9650 1.0027 1.3619 1.3634 1.5678 1.5724 2.1590 2.1772 2.2267 2.2442 2.5203 2.5999 2.9351 2.9515 3.1230 3.1303 3.1842 3.2270 3.3704 3.4053 3.5844 3.5873 3.6489 3.6720 3.7873 3.8046 4.8044 4.8098 5.3448 5.3919 5.8168 5.8518 9.4461 9.5382 9.7815 9.8406 10.5564 10.6064 11.9792 12.0828 12.2285 12.5771 12.6537 12.9631 13.0871 13.2492 13.6553 13.7599 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 0.0000 0.0000 0.0000 0.0000 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 0.1997 0.2126 ( 6620 PWs) bands (ev): -15.7792 -15.7791 -15.6559 -15.6559 -14.8727 -14.8727 -14.7919 -14.7917 -4.7744 -4.7675 -4.7381 -4.7285 -4.7158 -4.7021 -4.6760 -4.6559 -3.9921 -3.9844 -3.9770 -3.9707 -3.9527 -3.9460 -3.8534 -3.8418 -2.6847 -2.6636 -2.6505 -2.6005 -2.5959 -2.5659 -2.5139 -2.5125 -2.5063 -2.4896 -2.4590 -2.4214 -1.9035 -1.8867 -1.8638 -1.8472 -1.8328 -1.8116 -1.8081 -1.7977 -1.7350 -1.7282 -1.6048 -1.5984 0.6738 0.7135 1.4020 1.4167 1.7470 1.7818 2.1335 2.1398 2.2388 2.2508 2.6972 2.7459 2.9287 2.9442 3.1192 3.1258 3.2057 3.2569 3.3930 3.3937 3.5806 3.5832 3.6566 3.6650 3.9661 3.9698 4.9889 4.9999 5.2445 5.2864 5.9602 5.9951 9.3572 9.5481 9.8453 9.8579 10.4155 10.4830 11.5202 11.5585 12.2096 12.2623 12.8047 12.8427 13.1203 13.1522 13.3831 13.4146 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.4251 ( 6576 PWs) bands (ev): -15.7782 -15.7782 -15.6553 -15.6552 -14.8722 -14.8721 -14.7911 -14.7909 -4.7745 -4.7675 -4.7397 -4.7302 -4.7177 -4.7034 -4.6779 -4.6558 -3.9933 -3.9856 -3.9812 -3.9749 -3.9622 -3.9567 -3.8539 -3.8422 -2.6885 -2.6637 -2.6508 -2.6054 -2.5911 -2.5680 -2.5200 -2.5191 -2.5031 -2.4902 -2.4619 -2.4310 -1.9061 -1.8884 -1.8833 -1.8690 -1.8404 -1.8232 -1.8197 -1.8089 -1.7413 -1.7363 -1.6047 -1.5983 0.5059 0.5530 1.4136 1.4409 1.7480 1.8097 2.1357 2.1632 2.3045 2.3103 2.8376 2.8632 2.9285 2.9303 3.1207 3.1213 3.2526 3.2667 3.3510 3.4258 3.5737 3.5776 3.6735 3.6800 4.3317 4.3381 4.7977 4.8509 5.3242 5.3377 6.1229 6.1558 9.2305 9.5239 9.9050 10.1366 10.2963 10.3333 11.2738 11.3577 11.8692 11.9898 12.2266 12.3991 13.0039 13.1142 13.2315 13.2677 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.0000 ( 6584 PWs) bands (ev): -15.7718 -15.7717 -15.6570 -15.6570 -14.8594 -14.8593 -14.7894 -14.7892 -4.7548 -4.7538 -4.7410 -4.7314 -4.7078 -4.6984 -4.6825 -4.6726 -3.9949 -3.9893 -3.9843 -3.9744 -3.9466 -3.9443 -3.9027 -3.8998 -2.6576 -2.6298 -2.6155 -2.5749 -2.5635 -2.5515 -2.5360 -2.5346 -2.5260 -2.5189 -2.5068 -2.4817 -1.9324 -1.9057 -1.8910 -1.8782 -1.8383 -1.8162 -1.7953 -1.7893 -1.7805 -1.7555 -1.6953 -1.6945 0.8732 0.8983 1.0739 1.0778 1.3727 1.3926 1.8906 1.8985 2.3678 2.3688 2.7883 2.8393 2.8567 2.8897 3.1263 3.1574 3.2791 3.2827 3.4910 3.4922 3.6342 3.6343 3.7274 3.7305 4.3836 4.3956 4.7620 4.7677 5.9435 5.9877 6.2138 6.2175 9.9109 10.0612 10.1685 10.2249 11.0560 11.0935 11.4212 11.4730 11.7113 11.8585 12.0804 12.3571 12.6350 12.6848 12.8163 13.2018 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 0.0000 0.0000 0.0000 0.0000 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 0.3995 0.2126 ( 6613 PWs) bands (ev): -15.7710 -15.7710 -15.6564 -15.6564 -14.8586 -14.8586 -14.7887 -14.7886 -4.7549 -4.7542 -4.7426 -4.7330 -4.7106 -4.7008 -4.6845 -4.6733 -3.9991 -3.9942 -3.9874 -3.9784 -3.9525 -3.9496 -3.9039 -3.9008 -2.6609 -2.6302 -2.6176 -2.5748 -2.5727 -2.5543 -2.5367 -2.5341 -2.5285 -2.5231 -2.5134 -2.4871 -1.9322 -1.9099 -1.9073 -1.8872 -1.8386 -1.8225 -1.8073 -1.8045 -1.7891 -1.7645 -1.6988 -1.6968 0.6869 0.7183 0.9385 0.9536 1.6282 1.6473 1.7712 1.7841 2.4059 2.4071 2.8807 2.8841 3.0466 3.1062 3.2417 3.2509 3.2902 3.3098 3.4789 3.4824 3.6207 3.6339 3.7332 3.7401 4.5207 4.5210 4.9159 4.9199 5.8585 5.9117 6.2693 6.2702 9.7388 9.9475 9.9909 10.0518 10.6043 10.7739 11.1085 11.1500 11.5144 11.6987 12.0359 12.1328 12.8761 12.9852 13.2370 13.3329 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.4251 ( 6610 PWs) bands (ev): -15.7702 -15.7702 -15.6558 -15.6558 -14.8579 -14.8578 -14.7881 -14.7879 -4.7550 -4.7546 -4.7442 -4.7346 -4.7133 -4.7029 -4.6866 -4.6741 -4.0020 -3.9980 -3.9922 -3.9837 -3.9579 -3.9546 -3.9051 -3.9018 -2.6643 -2.6307 -2.6191 -2.5816 -2.5745 -2.5578 -2.5400 -2.5330 -2.5289 -2.5271 -2.5195 -2.4922 -1.9391 -1.9237 -1.9174 -1.8882 -1.8396 -1.8278 -1.8192 -1.8191 -1.7977 -1.7737 -1.7014 -1.6985 0.5341 0.5649 0.9315 0.9455 1.5660 1.5942 1.8332 1.8505 2.4448 2.4464 2.9184 2.9215 3.2144 3.2230 3.3942 3.4026 3.4262 3.4402 3.4731 3.4794 3.4852 3.4914 3.7735 3.7787 4.7120 4.7306 5.1030 5.1122 5.6720 5.7451 6.3012 6.3099 9.5383 9.8380 10.0132 10.1533 10.3873 10.6321 10.7340 10.7931 11.0751 11.3435 11.7249 11.8193 12.8561 12.9655 13.5297 13.6247 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 0.0000 0.0000 0.0000 0.0000 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 ( 6594 PWs) bands (ev): -15.7714 -15.7708 -15.6672 -15.6666 -14.8688 -14.8687 -14.7986 -14.7984 -4.7709 -4.7673 -4.7349 -4.7332 -4.7067 -4.7034 -4.6713 -4.6553 -3.9878 -3.9858 -3.9687 -3.9625 -3.9402 -3.9316 -3.8465 -3.8358 -2.6688 -2.6566 -2.6514 -2.6167 -2.5780 -2.5719 -2.5151 -2.5101 -2.5082 -2.4894 -2.4406 -2.4104 -1.8848 -1.8809 -1.8408 -1.8349 -1.8139 -1.8107 -1.7809 -1.7805 -1.7180 -1.7132 -1.6029 -1.5932 1.0029 1.0192 1.4902 1.5000 1.5984 1.6354 1.7597 1.8086 2.3105 2.3232 2.7167 2.7655 2.9053 2.9393 3.0697 3.0811 3.1595 3.1956 3.3562 3.3606 3.4513 3.4823 3.6813 3.6879 3.9176 3.9305 4.6701 4.6773 5.3080 5.3539 5.8092 5.8385 9.4708 9.4923 9.8175 9.9724 10.5194 10.6331 11.8809 11.9599 12.4034 12.5103 12.7881 13.1035 13.1634 13.2096 13.6818 13.8068 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 0.0000 0.0000 0.0000 0.0000 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 0.2126 ( 6618 PWs) bands (ev): -15.7705 -15.7699 -15.6666 -15.6660 -14.8683 -14.8682 -14.7979 -14.7977 -4.7709 -4.7677 -4.7364 -4.7352 -4.7087 -4.7048 -4.6729 -4.6556 -3.9889 -3.9883 -3.9741 -3.9690 -3.9488 -3.9412 -3.8470 -3.8365 -2.6691 -2.6614 -2.6526 -2.6153 -2.5775 -2.5763 -2.5175 -2.5172 -2.5077 -2.4914 -2.4432 -2.4186 -1.8873 -1.8833 -1.8603 -1.8430 -1.8415 -1.8162 -1.7944 -1.7917 -1.7234 -1.7227 -1.6027 -1.5931 0.7246 0.7493 1.5367 1.5650 1.7649 1.7666 1.8229 1.8542 2.3417 2.3491 2.7265 2.7625 2.9597 2.9695 3.1410 3.1457 3.1853 3.2192 3.3094 3.3225 3.4977 3.5104 3.6519 3.6606 4.0359 4.0420 4.9487 4.9507 5.1709 5.2177 5.9380 5.9649 9.3952 9.5044 9.8034 9.9102 10.4579 10.6863 11.4336 11.4767 12.4612 12.4776 12.5923 12.6788 13.1608 13.2183 13.4957 13.5719 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.4251 ( 6584 PWs) bands (ev): -15.7696 -15.7689 -15.6660 -15.6654 -14.8678 -14.8677 -14.7971 -14.7969 -4.7709 -4.7680 -4.7379 -4.7371 -4.7107 -4.7063 -4.6746 -4.6558 -3.9917 -3.9905 -3.9792 -3.9748 -3.9572 -3.9500 -3.8475 -3.8372 -2.6694 -2.6656 -2.6537 -2.6150 -2.5803 -2.5737 -2.5239 -2.5230 -2.5079 -2.4906 -2.4471 -2.4273 -1.8903 -1.8886 -1.8801 -1.8669 -1.8502 -1.8174 -1.8095 -1.8046 -1.7323 -1.7291 -1.6024 -1.5929 0.5644 0.5976 1.4962 1.5216 1.8540 1.8766 1.8887 1.8967 2.4147 2.4180 2.7287 2.7662 2.8944 2.8978 3.1583 3.2203 3.2739 3.2811 3.3092 3.3236 3.5484 3.5735 3.6241 3.6383 4.3406 4.3571 4.8381 4.9018 5.2268 5.2276 6.0665 6.0916 9.3062 9.5451 9.9467 9.9835 10.3603 10.6680 11.0857 11.2597 11.8001 11.8169 12.5895 12.6217 13.0499 13.1469 13.3519 13.4471 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.0000 ( 6591 PWs) bands (ev): -15.7670 -15.7663 -15.6668 -15.6663 -14.8611 -14.8610 -14.7957 -14.7955 -4.7736 -4.7643 -4.7368 -4.7345 -4.7080 -4.6944 -4.6821 -4.6517 -3.9962 -3.9883 -3.9718 -3.9694 -3.9526 -3.9367 -3.8801 -3.8594 -2.6740 -2.6684 -2.6529 -2.5890 -2.5710 -2.5432 -2.5323 -2.5212 -2.5149 -2.4910 -2.4746 -2.4188 -1.9102 -1.9040 -1.8484 -1.8405 -1.8249 -1.8209 -1.8092 -1.7894 -1.7517 -1.7390 -1.6529 -1.6383 0.9579 0.9915 1.2308 1.2352 1.4114 1.4244 1.6897 1.7087 2.4307 2.4981 2.5921 2.6416 3.0546 3.0808 3.2078 3.2182 3.2623 3.2776 3.4817 3.5006 3.6696 3.6880 3.7640 3.7712 3.9860 3.9998 4.8009 4.8078 5.5129 5.5775 5.9439 5.9843 9.5413 9.6526 9.8374 9.8813 10.5615 10.8000 11.4082 11.5044 12.1008 12.3359 12.4755 12.8184 12.9798 13.2210 13.3238 13.3564 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 0.0000 0.0000 0.0000 0.0000 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 0.1997 0.2126 ( 6602 PWs) bands (ev): -15.7661 -15.7655 -15.6663 -15.6657 -14.8606 -14.8604 -14.7950 -14.7947 -4.7739 -4.7647 -4.7388 -4.7363 -4.7106 -4.6961 -4.6843 -4.6517 -3.9983 -3.9898 -3.9778 -3.9750 -3.9599 -3.9459 -3.8807 -3.8604 -2.6797 -2.6689 -2.6550 -2.5888 -2.5715 -2.5499 -2.5324 -2.5255 -2.5173 -2.4919 -2.4750 -2.4288 -1.9118 -1.9087 -1.8614 -1.8518 -1.8476 -1.8325 -1.8151 -1.7989 -1.7575 -1.7478 -1.6532 -1.6394 0.6875 0.7315 1.2505 1.2733 1.5035 1.5358 1.7361 1.7519 2.4817 2.5241 2.7400 2.7813 3.0771 3.1238 3.1838 3.2240 3.2768 3.3035 3.4648 3.4817 3.6828 3.6962 3.7735 3.7826 4.1639 4.1729 5.0056 5.0109 5.3917 5.4586 6.0818 6.1234 9.2290 9.3770 9.7863 9.8873 10.2691 10.5691 11.1867 11.4316 12.0185 12.2092 12.3830 12.8210 12.9632 13.0684 13.4174 13.4960 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.4251 ( 6632 PWs) bands (ev): -15.7653 -15.7646 -15.6657 -15.6651 -14.8600 -14.8599 -14.7943 -14.7940 -4.7743 -4.7650 -4.7409 -4.7381 -4.7133 -4.6978 -4.6866 -4.6518 -4.0011 -3.9916 -3.9840 -3.9798 -3.9665 -3.9555 -3.8814 -3.8615 -2.6856 -2.6700 -2.6565 -2.5904 -2.5708 -2.5524 -2.5357 -2.5317 -2.5169 -2.4930 -2.4757 -2.4391 -1.9185 -1.9122 -1.8780 -1.8709 -1.8583 -1.8426 -1.8194 -1.8086 -1.7641 -1.7560 -1.6534 -1.6404 0.5328 0.5883 1.2443 1.2751 1.4945 1.5342 1.7918 1.8062 2.5404 2.5630 2.8655 2.8971 3.0903 3.1373 3.2504 3.2640 3.2932 3.3504 3.3853 3.4362 3.6953 3.7109 3.7761 3.7905 4.5128 4.5487 4.9991 5.0709 5.2919 5.3170 6.2489 6.2918 8.9354 9.0968 9.7741 10.0463 10.1609 10.3135 10.8262 11.0408 11.6155 12.2108 12.2975 12.7985 13.2497 13.4696 13.4841 13.6312 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.0000 ( 6607 PWs) bands (ev): -15.7595 -15.7589 -15.6665 -15.6659 -14.8483 -14.8481 -14.7915 -14.7912 -4.7679 -4.7597 -4.7459 -4.7384 -4.6992 -4.6942 -4.6866 -4.6579 -4.0113 -4.0015 -3.9823 -3.9761 -3.9629 -3.9448 -3.9268 -3.9079 -2.6736 -2.6632 -2.6385 -2.5857 -2.5601 -2.5504 -2.5358 -2.5328 -2.5089 -2.5045 -2.4932 -2.4560 -1.9681 -1.9569 -1.8898 -1.8747 -1.8371 -1.8266 -1.8139 -1.8079 -1.7855 -1.7706 -1.7272 -1.7130 0.8309 0.8575 0.9797 0.9899 1.2688 1.2765 1.5336 1.5666 2.5606 2.5983 2.7044 2.7870 3.0664 3.0790 3.2492 3.2686 3.4386 3.4570 3.5442 3.5576 3.7342 3.7723 3.8885 3.8979 4.4603 4.4734 4.8309 4.8413 6.0347 6.0906 6.2477 6.2729 9.6648 9.7344 9.8968 10.1503 10.6036 10.7553 11.0040 11.1251 11.4462 11.5405 11.9890 12.2599 12.8216 13.1338 13.2014 13.5527 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 0.0000 0.0000 0.0000 0.0000 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 0.3995 0.2126 ( 6622 PWs) bands (ev): -15.7588 -15.7581 -15.6659 -15.6654 -14.8475 -14.8474 -14.7908 -14.7905 -4.7685 -4.7606 -4.7472 -4.7403 -4.7027 -4.6967 -4.6893 -4.6587 -4.0145 -4.0042 -3.9879 -3.9807 -3.9682 -3.9511 -3.9282 -3.9098 -2.6781 -2.6635 -2.6438 -2.5879 -2.5580 -2.5518 -2.5397 -2.5335 -2.5163 -2.5084 -2.4978 -2.4658 -1.9682 -1.9613 -1.8936 -1.8859 -1.8428 -1.8348 -1.8220 -1.8177 -1.7961 -1.7782 -1.7301 -1.7192 0.6751 0.7103 0.8850 0.9054 1.3784 1.4072 1.5020 1.5192 2.6162 2.6276 2.9023 2.9751 3.1555 3.1872 3.3077 3.3152 3.4337 3.4519 3.5862 3.6048 3.7419 3.7679 3.8977 3.9059 4.5815 4.5947 4.9766 4.9899 5.9872 6.0517 6.3387 6.3666 9.1458 9.2238 9.4186 9.5674 10.2817 10.5179 10.9044 11.0373 11.7721 11.8693 12.0814 12.2758 13.0245 13.2747 13.6083 13.6984 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.4251 ( 6634 PWs) bands (ev): -15.7581 -15.7574 -15.6653 -15.6648 -14.8468 -14.8466 -14.7901 -14.7898 -4.7690 -4.7616 -4.7484 -4.7421 -4.7054 -4.6997 -4.6920 -4.6596 -4.0175 -4.0069 -3.9934 -3.9862 -3.9731 -3.9574 -3.9294 -3.9116 -2.6827 -2.6647 -2.6477 -2.5894 -2.5553 -2.5545 -2.5450 -2.5374 -2.5229 -2.5104 -2.5014 -2.4740 -1.9792 -1.9575 -1.9023 -1.8949 -1.8540 -1.8389 -1.8276 -1.8264 -1.8056 -1.7861 -1.7323 -1.7241 0.5398 0.5807 0.8883 0.9146 1.2908 1.3295 1.5698 1.5806 2.6537 2.6603 3.0545 3.1097 3.2715 3.3055 3.3571 3.3864 3.4954 3.5342 3.5601 3.5655 3.7550 3.7666 3.9088 3.9158 4.7577 4.7828 5.1577 5.1754 5.8504 5.9322 6.4391 6.4723 8.7419 8.8457 9.1956 9.3273 9.8945 10.0817 10.4951 10.5855 12.0135 12.2329 12.4779 12.7429 13.0673 13.3561 13.4494 13.7311 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 0.0000 0.0000 0.0000 0.0000 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 ( 6596 PWs) bands (ev): -15.7368 -15.7358 -15.6969 -15.6959 -14.8398 -14.8397 -14.8130 -14.8127 -4.7517 -4.7513 -4.7413 -4.7378 -4.6947 -4.6941 -4.6825 -4.6712 -3.9871 -3.9833 -3.9799 -3.9710 -3.9331 -3.9256 -3.8935 -3.8918 -2.6308 -2.6298 -2.5975 -2.5962 -2.5643 -2.5580 -2.5450 -2.5356 -2.5243 -2.5151 -2.4844 -2.4757 -1.8846 -1.8820 -1.8722 -1.8626 -1.8346 -1.8162 -1.7832 -1.7750 -1.7499 -1.7374 -1.7150 -1.7052 1.0478 1.0756 1.2232 1.2575 1.3451 1.3523 1.4290 1.4517 2.4666 2.5050 2.7072 2.7517 3.0204 3.0447 3.1550 3.1635 3.2129 3.2194 3.3708 3.3732 3.7182 3.7339 3.7505 3.7634 4.2868 4.2971 4.5261 4.5404 5.8504 5.8921 6.1098 6.1112 9.9561 9.9994 10.2601 10.4178 10.9975 11.2497 11.3729 11.4998 11.6730 12.0138 12.2540 12.4629 12.6524 12.6867 12.9565 13.0708 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 0.0000 0.0000 0.0000 0.0000 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 0.2126 ( 6611 PWs) bands (ev): -15.7360 -15.7350 -15.6962 -15.6953 -14.8392 -14.8390 -14.8123 -14.8120 -4.7531 -4.7522 -4.7432 -4.7399 -4.6969 -4.6960 -4.6845 -4.6721 -3.9937 -3.9879 -3.9865 -3.9776 -3.9373 -3.9297 -3.8949 -3.8932 -2.6370 -2.6316 -2.6042 -2.5982 -2.5652 -2.5577 -2.5424 -2.5413 -2.5307 -2.5167 -2.4843 -2.4832 -1.9084 -1.8951 -1.8819 -1.8586 -1.8335 -1.8225 -1.7976 -1.7869 -1.7564 -1.7493 -1.7151 -1.7067 0.8282 0.8536 1.0906 1.1109 1.5293 1.5338 1.5485 1.5528 2.5124 2.5372 2.7579 2.7869 3.0672 3.0832 3.1909 3.1996 3.3013 3.3128 3.3852 3.3964 3.6958 3.7063 3.7314 3.7401 4.4557 4.4580 4.7467 4.7475 5.7720 5.8202 6.1519 6.1556 9.7718 9.8537 10.0075 10.1761 10.5998 10.9167 11.1057 11.1232 11.8229 11.9198 12.0961 12.3275 12.9573 13.0300 13.2291 13.2955 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.4251 ( 6602 PWs) bands (ev): -15.7352 -15.7342 -15.6956 -15.6946 -14.8386 -14.8384 -14.8116 -14.8113 -4.7543 -4.7532 -4.7452 -4.7421 -4.6989 -4.6980 -4.6865 -4.6729 -3.9999 -3.9941 -3.9930 -3.9840 -3.9410 -3.9331 -3.8963 -3.8946 -2.6427 -2.6326 -2.6106 -2.6021 -2.5665 -2.5559 -2.5488 -2.5406 -2.5373 -2.5169 -2.4903 -2.4822 -1.9328 -1.9216 -1.8818 -1.8534 -1.8322 -1.8267 -1.8129 -1.7964 -1.7642 -1.7619 -1.7150 -1.7073 0.7024 0.7341 1.0087 1.0298 1.5959 1.5966 1.6106 1.6144 2.5984 2.6044 2.8036 2.8311 3.0248 3.0313 3.1843 3.1949 3.4179 3.4417 3.4893 3.4931 3.6555 3.6622 3.7234 3.7263 4.6935 4.7164 4.9882 5.0000 5.5906 5.6528 6.1542 6.1646 9.6380 9.8993 10.0540 10.1277 10.1948 10.5208 10.7975 10.8130 11.2798 11.4681 12.2346 12.3837 12.9096 13.0620 13.2057 13.2299 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.0000 ( 6603 PWs) bands (ev): -15.7336 -15.7326 -15.6953 -15.6943 -14.8337 -14.8334 -14.8086 -14.8083 -4.7657 -4.7617 -4.7421 -4.7379 -4.7021 -4.6967 -4.6749 -4.6579 -3.9985 -3.9920 -3.9872 -3.9770 -3.9510 -3.9338 -3.9260 -3.9039 -2.6564 -2.6556 -2.6449 -2.5936 -2.5559 -2.5491 -2.5442 -2.5275 -2.5090 -2.5055 -2.4884 -2.4480 -1.9286 -1.9187 -1.9028 -1.8769 -1.8246 -1.8204 -1.8104 -1.7873 -1.7760 -1.7633 -1.7419 -1.7255 0.9560 0.9800 1.0478 1.0576 1.2355 1.2505 1.3239 1.3275 2.5574 2.6438 2.6984 2.7761 3.1711 3.1939 3.2141 3.2444 3.4480 3.4624 3.5386 3.5499 3.7770 3.7989 3.8419 3.8625 4.3905 4.4008 4.6789 4.6884 5.9347 5.9946 6.1745 6.2089 9.7069 9.8606 9.9562 10.2102 10.7831 10.8025 10.9200 10.9931 11.5230 11.6786 12.0116 12.2333 12.8424 13.1252 13.2296 13.3864 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 0.0000 0.0000 0.0000 0.0000 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 0.1997 0.2126 ( 6622 PWs) bands (ev): -15.7328 -15.7318 -15.6946 -15.6937 -14.8330 -14.8328 -14.8079 -14.8076 -4.7667 -4.7629 -4.7440 -4.7400 -4.7053 -4.6992 -4.6769 -4.6589 -4.0033 -3.9967 -3.9931 -3.9832 -3.9552 -3.9390 -3.9277 -3.9060 -2.6641 -2.6614 -2.6459 -2.5953 -2.5564 -2.5507 -2.5400 -2.5323 -2.5141 -2.5061 -2.4938 -2.4588 -1.9323 -1.9252 -1.9163 -1.8821 -1.8350 -1.8242 -1.8177 -1.7979 -1.7834 -1.7713 -1.7457 -1.7292 0.7599 0.8010 0.9741 1.0046 1.2713 1.2828 1.4233 1.4292 2.6696 2.7441 2.8423 2.8929 3.1928 3.2078 3.2774 3.2805 3.4356 3.4576 3.5511 3.5614 3.7971 3.8126 3.8454 3.8617 4.5399 4.5542 4.8543 4.8666 5.9049 5.9729 6.2488 6.2882 9.1678 9.3193 9.5775 9.7057 10.2598 10.3548 10.8766 10.8966 11.8833 12.0605 12.3147 12.4315 12.9678 13.2193 13.6377 13.7234 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 0.0000 0.0000 0.0000 0.0000 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 0.1997-0.4251 ( 6628 PWs) bands (ev): -15.7321 -15.7311 -15.6940 -15.6930 -14.8323 -14.8321 -14.8072 -14.8068 -4.7677 -4.7643 -4.7460 -4.7421 -4.7081 -4.7019 -4.6789 -4.6598 -4.0084 -4.0011 -4.0000 -3.9889 -3.9591 -3.9436 -3.9293 -3.9084 -2.6709 -2.6679 -2.6469 -2.5968 -2.5565 -2.5537 -2.5422 -2.5378 -2.5146 -2.5062 -2.4957 -2.4692 -1.9463 -1.9396 -1.9206 -1.8843 -1.8437 -1.8290 -1.8226 -1.8057 -1.7915 -1.7802 -1.7485 -1.7320 0.6467 0.6997 0.8971 0.9390 1.3268 1.3394 1.4297 1.4456 2.7988 2.8327 2.9564 3.0024 3.2073 3.2311 3.2873 3.3008 3.4927 3.5145 3.5377 3.5430 3.8074 3.8192 3.8545 3.8680 4.7544 4.7849 5.0563 5.0780 5.7871 5.8724 6.3203 6.3661 8.8618 9.0069 9.2687 9.4542 9.8723 9.9678 10.3320 10.4303 12.2212 12.6184 12.7888 12.9322 13.0605 13.2193 13.4313 13.5749 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.0000 ( 6648 PWs) bands (ev): -15.7283 -15.7273 -15.6927 -15.6918 -14.8235 -14.8232 -14.8017 -14.8013 -4.7773 -4.7729 -4.7547 -4.7460 -4.6970 -4.6930 -4.6679 -4.6540 -4.0213 -4.0168 -4.0037 -3.9953 -3.9623 -3.9568 -3.9485 -3.9374 -2.6878 -2.6812 -2.6687 -2.6384 -2.5536 -2.5494 -2.5356 -2.5283 -2.4823 -2.4769 -2.4645 -2.4426 -1.9996 -1.9926 -1.9576 -1.9415 -1.8392 -1.8321 -1.8224 -1.8130 -1.7875 -1.7838 -1.7676 -1.7586 0.7893 0.8125 0.8479 0.8618 1.1239 1.1281 1.1941 1.2059 2.7777 2.8304 2.8531 2.8771 3.2167 3.2460 3.3203 3.3424 3.5647 3.5757 3.5986 3.6125 3.9790 3.9868 4.1328 4.1339 4.6851 4.6998 4.9021 4.9068 6.1522 6.1953 6.3533 6.3786 9.4009 9.4714 9.6447 9.8712 10.2286 10.2693 10.7958 10.9530 11.0924 11.2716 11.8058 12.0259 12.2083 12.2502 13.0016 13.0384 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 0.0000 0.0000 0.0000 0.0000 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 0.3995 0.2126 ( 6632 PWs) bands (ev): -15.7277 -15.7267 -15.6921 -15.6912 -14.8227 -14.8224 -14.8009 -14.8006 -4.7783 -4.7743 -4.7561 -4.7477 -4.7010 -4.6961 -4.6709 -4.6557 -4.0240 -4.0202 -4.0085 -3.9988 -3.9676 -3.9621 -3.9529 -3.9409 -2.6921 -2.6843 -2.6726 -2.6398 -2.5547 -2.5495 -2.5329 -2.5249 -2.4962 -2.4879 -2.4738 -2.4537 -1.9995 -1.9923 -1.9631 -1.9413 -1.8408 -1.8382 -1.8285 -1.8205 -1.7995 -1.7921 -1.7759 -1.7655 0.6917 0.7234 0.7936 0.8147 1.1070 1.1204 1.2026 1.2094 2.9462 2.9786 3.0255 3.0680 3.2529 3.2709 3.3256 3.3474 3.6111 3.6233 3.6342 3.6568 3.9893 3.9984 4.1349 4.1366 4.7884 4.8096 5.0263 5.0332 6.2262 6.2812 6.4636 6.4914 8.7013 8.7825 8.9580 9.0600 9.7015 9.7600 10.1613 10.2901 12.0067 12.0703 12.5402 12.6901 12.9960 13.0743 13.6125 13.6699 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 0.0000 0.0000 0.0000 0.0000 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 0.3995-0.4251 ( 6622 PWs) bands (ev): -15.7270 -15.7260 -15.6915 -15.6906 -14.8219 -14.8216 -14.8002 -14.7998 -4.7793 -4.7758 -4.7575 -4.7493 -4.7040 -4.7005 -4.6735 -4.6576 -4.0268 -4.0235 -4.0140 -4.0023 -3.9724 -3.9671 -3.9572 -3.9448 -2.6946 -2.6899 -2.6752 -2.6421 -2.5557 -2.5505 -2.5312 -2.5229 -2.5049 -2.5019 -2.4817 -2.4644 -2.0069 -1.9862 -1.9722 -1.9399 -1.8444 -1.8424 -1.8351 -1.8252 -1.8134 -1.7991 -1.7839 -1.7703 0.6044 0.6433 0.7610 0.7962 1.0701 1.0911 1.2146 1.2224 3.0516 3.0699 3.2297 3.2635 3.2936 3.3170 3.3513 3.3652 3.6576 3.6620 3.6742 3.6798 3.9970 4.0080 4.1370 4.1390 4.9247 4.9554 5.1723 5.1826 6.3040 6.3793 6.6257 6.6612 8.1838 8.2803 8.3562 8.4764 9.2822 9.3320 9.6710 9.7821 12.7695 12.8660 13.0689 13.2636 13.6350 13.8044 13.9116 14.0561 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 0.0000 0.0000 0.0000 0.0000 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 7.5436 ev ! total energy = -661.01786165 Ry Harris-Foulkes estimate = -661.01786112 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.26309191 Ry hartree contribution = 163.01380592 Ry xc contribution = -167.21213568 Ry ewald contribution = -451.55643998 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file TlF.save init_run : 3.88s CPU 4.20s WALL ( 1 calls) electrons : 222.60s CPU 227.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.25s CPU 3.36s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 187.99s CPU 192.26s WALL ( 21 calls) sum_band : 29.83s CPU 30.14s WALL ( 21 calls) v_of_rho : 0.22s CPU 0.25s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.20s CPU 0.22s WALL ( 22 calls) newd : 4.41s CPU 4.42s WALL ( 22 calls) mix_rho : 0.18s CPU 0.21s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.36s WALL ( 1161 calls) cegterg : 181.68s CPU 185.90s WALL ( 567 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.33s WALL ( 567 calls) addusdens : 1.75s CPU 1.75s WALL ( 21 calls) Called by *egterg: h_psi : 111.89s CPU 113.59s WALL ( 2000 calls) s_psi : 10.33s CPU 10.35s WALL ( 2000 calls) g_psi : 0.20s CPU 0.20s WALL ( 1406 calls) cdiaghg : 39.91s CPU 39.53s WALL ( 1973 calls) cegterg:over : 7.96s CPU 7.75s WALL ( 1406 calls) cegterg:upda : 3.17s CPU 3.60s WALL ( 1406 calls) cegterg:last : 2.15s CPU 2.31s WALL ( 567 calls) Called by h_psi: h_psi:vloc : 98.24s CPU 99.41s WALL ( 2000 calls) h_psi:vnl : 13.57s CPU 14.00s WALL ( 2000 calls) add_vuspsi : 6.98s CPU 7.46s WALL ( 2000 calls) General routines calbec : 9.47s CPU 9.25s WALL ( 2567 calls) fft : 0.56s CPU 0.59s WALL ( 666 calls) ffts : 0.06s CPU 0.06s WALL ( 172 calls) fftw : 117.06s CPU 115.54s WALL ( 604236 calls) interpolate : 0.20s CPU 0.20s WALL ( 172 calls) Parallel routines fft_scatter : 101.61s CPU 77.85s WALL ( 605074 calls) PWSCF : 3m51.52s CPU 3m58.08s WALL This run was terminated on: 17:25:15 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=