Program PWSCF v.5.1.1 starts on 16Jul2015 at 19:14: 1 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 80 50 14 3478 1737 264 Max 81 51 15 3486 1751 267 Sum 2561 1619 467 111457 55821 8477 bravais-lattice index = 14 lattice parameter (alat) = 9.7944 a.u. unit-cell volume = 1170.1806 (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)= 9.794450 celldm(2)= 1.058962 celldm(3)= 1.176068 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 1.058962 0.000000 ) a(3) = ( 0.000000 0.000000 1.176068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.944321 -0.000000 ) b(3) = ( 0.000000 0.000000 0.850291 ) 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) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5294810 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5294810 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5294810 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5294810 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2125728), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4251455), wk = 0.0125000 k( 4) = ( 0.0000000 0.2360802 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2360802 0.2125728), wk = 0.0500000 k( 6) = ( 0.0000000 0.2360802 -0.4251455), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4721605 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4721605 0.2125728), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4721605 -0.4251455), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2125728), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4251455), wk = 0.0250000 k( 13) = ( 0.2000000 0.2360802 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2360802 0.2125728), wk = 0.1000000 k( 15) = ( 0.2000000 0.2360802 -0.4251455), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4721605 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4721605 0.2125728), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4721605 -0.4251455), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2125728), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4251455), wk = 0.0250000 k( 22) = ( 0.4000000 0.2360802 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2360802 0.2125728), wk = 0.1000000 k( 24) = ( 0.4000000 0.2360802 -0.4251455), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4721605 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4721605 0.2125728), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4721605 -0.4251455), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 111457 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 55821 G-vectors FFT dimensions: ( 45, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 448, 96) NL pseudopotentials 0.66 Mb ( 224, 192) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3486) G-vector shells 0.01 Mb ( 1727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 448, 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 5.9 secs per-process dynamical memory: 64.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 16.3 secs total energy = -660.84828359 Ry Harris-Foulkes estimate = -661.43135201 Ry estimated scf accuracy < 1.28262698 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -660.97030810 Ry Harris-Foulkes estimate = -661.09440597 Ry estimated scf accuracy < 0.51238392 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 5.0 total cpu time spent up to now is 50.6 secs total energy = -642.82108409 Ry Harris-Foulkes estimate = -664.30477509 Ry estimated scf accuracy < 13085.30071262 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 4.5 total cpu time spent up to now is 66.0 secs total energy = -661.05914974 Ry Harris-Foulkes estimate = -661.05561701 Ry estimated scf accuracy < 0.35731810 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.9 secs total energy = -661.06647184 Ry Harris-Foulkes estimate = -661.06097281 Ry estimated scf accuracy < 0.16445846 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.0 secs total energy = -661.06514424 Ry Harris-Foulkes estimate = -661.07263973 Ry estimated scf accuracy < 0.64267272 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 95.3 secs total energy = -661.07173840 Ry Harris-Foulkes estimate = -661.07048265 Ry estimated scf accuracy < 0.08486460 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.2 secs total energy = -661.07239941 Ry Harris-Foulkes estimate = -661.07181729 Ry estimated scf accuracy < 0.04687654 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 113.1 secs total energy = -661.07271350 Ry Harris-Foulkes estimate = -661.07243307 Ry estimated scf accuracy < 0.02739278 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 1.9 total cpu time spent up to now is 122.5 secs total energy = -661.07286166 Ry Harris-Foulkes estimate = -661.07272564 Ry estimated scf accuracy < 0.01817995 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 1.3 total cpu time spent up to now is 131.6 secs total energy = -661.07293773 Ry Harris-Foulkes estimate = -661.07286566 Ry estimated scf accuracy < 0.01376254 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 1.1 total cpu time spent up to now is 140.5 secs total energy = -661.07272533 Ry Harris-Foulkes estimate = -661.07293858 Ry estimated scf accuracy < 0.01231180 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.4 secs total energy = -661.07286677 Ry Harris-Foulkes estimate = -661.07284934 Ry estimated scf accuracy < 0.00004112 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 4.1 total cpu time spent up to now is 161.3 secs total energy = -661.07287863 Ry Harris-Foulkes estimate = -661.07287007 Ry estimated scf accuracy < 0.00002326 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 170.2 secs total energy = -661.07288316 Ry Harris-Foulkes estimate = -661.07287878 Ry estimated scf accuracy < 0.00000330 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 179.0 secs total energy = -661.07288532 Ry Harris-Foulkes estimate = -661.07288319 Ry estimated scf accuracy < 0.00000237 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 187.9 secs total energy = -661.07288640 Ry Harris-Foulkes estimate = -661.07288534 Ry estimated scf accuracy < 0.00000022 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.3 total cpu time spent up to now is 196.9 secs total energy = -661.07288694 Ry Harris-Foulkes estimate = -661.07288641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 206.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6969 PWs) bands (ev): -15.8439 -15.8439 -15.6719 -15.6719 -15.6566 -15.6566 -15.6481 -15.6481 -5.0898 -5.0898 -5.0780 -5.0780 -5.0705 -5.0705 -5.0557 -5.0557 -5.0535 -5.0535 -4.9453 -4.9453 -4.9431 -4.9431 -4.9261 -4.9261 -2.9991 -2.9991 -2.9805 -2.9805 -2.9700 -2.9700 -2.9517 -2.9517 -2.9461 -2.9461 -2.8601 -2.8601 -2.7596 -2.7596 -2.7551 -2.7551 -2.7446 -2.7446 -2.7341 -2.7341 -2.7304 -2.7304 -2.7117 -2.7117 0.7227 0.7227 0.9487 0.9487 1.6023 1.6023 1.7646 1.7646 1.9123 1.9123 2.0621 2.0621 2.1558 2.1558 2.5990 2.5990 2.6564 2.6564 2.7933 2.7933 2.8535 2.8535 3.0012 3.0012 3.1160 3.1160 4.3480 4.3480 4.5013 4.5013 4.8049 4.8049 8.9734 8.9734 9.0399 9.0399 9.3125 9.3125 11.2444 11.2444 11.3971 11.3971 12.3686 12.3686 12.6942 12.6942 12.9576 12.9576 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 ( 6974 PWs) bands (ev): -15.8423 -15.8423 -15.6712 -15.6712 -15.6559 -15.6559 -15.6483 -15.6483 -5.0855 -5.0855 -5.0747 -5.0747 -5.0714 -5.0714 -5.0521 -5.0521 -5.0502 -5.0502 -4.9583 -4.9583 -4.9494 -4.9494 -4.9386 -4.9386 -3.0000 -3.0000 -2.9781 -2.9781 -2.9643 -2.9643 -2.9529 -2.9529 -2.9435 -2.9435 -2.8444 -2.8444 -2.7957 -2.7957 -2.7898 -2.7898 -2.7624 -2.7624 -2.7379 -2.7379 -2.7173 -2.7173 -2.7134 -2.7134 0.1581 0.1581 1.5540 1.5540 1.5866 1.5866 1.8235 1.8235 1.9025 1.9025 1.9659 1.9659 2.4120 2.4120 2.6191 2.6191 2.6217 2.6217 2.8128 2.8128 2.8676 2.8676 3.0185 3.0185 3.1113 3.1113 4.5622 4.5622 4.5803 4.5803 4.6869 4.6869 8.7866 8.7866 9.1862 9.1862 9.4221 9.4221 11.1031 11.1031 11.3318 11.3318 12.0310 12.0310 12.4789 12.4789 12.5510 12.5510 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 ( 6950 PWs) bands (ev): -15.8406 -15.8406 -15.6705 -15.6705 -15.6552 -15.6552 -15.6485 -15.6485 -5.0808 -5.0808 -5.0745 -5.0745 -5.0675 -5.0675 -5.0484 -5.0484 -5.0463 -5.0463 -4.9726 -4.9726 -4.9571 -4.9571 -4.9509 -4.9509 -2.9998 -2.9998 -2.9739 -2.9739 -2.9611 -2.9611 -2.9484 -2.9484 -2.9384 -2.9384 -2.8281 -2.8281 -2.8244 -2.8244 -2.8040 -2.8040 -2.7875 -2.7875 -2.7746 -2.7746 -2.7091 -2.7091 -2.7065 -2.7065 -0.0786 -0.0786 1.5572 1.5572 1.7142 1.7142 1.8192 1.8192 1.8937 1.8937 2.0087 2.0087 2.5794 2.5794 2.6173 2.6173 2.6392 2.6392 2.8754 2.8754 3.0143 3.0143 3.1037 3.1037 3.2043 3.2043 4.0835 4.0835 4.8141 4.8141 4.8822 4.8822 8.8680 8.8680 9.0410 9.0410 9.6210 9.6210 11.0858 11.0859 11.2277 11.2277 11.8220 11.8220 11.8391 11.8393 12.1048 12.1048 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 0.2361-0.0000 ( 6967 PWs) bands (ev): -15.8208 -15.8208 -15.7060 -15.7060 -15.6496 -15.6496 -15.6367 -15.6367 -5.0793 -5.0793 -5.0734 -5.0734 -5.0651 -5.0651 -5.0565 -5.0565 -5.0475 -5.0475 -4.9700 -4.9700 -4.9521 -4.9521 -4.9356 -4.9356 -2.9936 -2.9936 -2.9619 -2.9619 -2.9603 -2.9603 -2.9291 -2.9291 -2.9264 -2.9264 -2.8812 -2.8812 -2.8024 -2.8024 -2.7948 -2.7948 -2.7835 -2.7835 -2.7592 -2.7592 -2.7274 -2.7274 -2.7129 -2.7129 0.7051 0.7051 0.8414 0.8414 1.2182 1.2182 1.5065 1.5065 1.8836 1.8836 2.2493 2.2493 2.4436 2.4436 2.4750 2.4750 2.7900 2.7900 2.8477 2.8477 3.0590 3.0590 3.0735 3.0735 3.3602 3.3602 4.1871 4.1871 4.7790 4.7790 4.9187 4.9187 9.2651 9.2651 9.4175 9.4175 9.5523 9.5523 10.9715 10.9715 11.3268 11.3268 11.8212 11.8212 12.0203 12.0203 12.5161 12.5161 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 0.2361 0.2126 ( 6982 PWs) bands (ev): -15.8193 -15.8193 -15.7054 -15.7054 -15.6490 -15.6490 -15.6366 -15.6366 -5.0779 -5.0779 -5.0691 -5.0691 -5.0657 -5.0657 -5.0530 -5.0530 -5.0460 -5.0460 -4.9763 -4.9763 -4.9611 -4.9611 -4.9484 -4.9484 -3.0000 -3.0000 -2.9630 -2.9630 -2.9521 -2.9521 -2.9383 -2.9383 -2.9221 -2.9221 -2.8627 -2.8627 -2.8253 -2.8253 -2.8054 -2.8054 -2.7894 -2.7894 -2.7740 -2.7740 -2.7368 -2.7368 -2.7192 -2.7192 0.2325 0.2325 1.0077 1.0077 1.3214 1.3214 1.5605 1.5605 1.9373 1.9373 2.4052 2.4052 2.4567 2.4567 2.6208 2.6208 2.7762 2.7762 2.9200 2.9200 3.0543 3.0543 3.0891 3.0891 3.4339 3.4339 4.4076 4.4076 4.6905 4.6905 4.8847 4.8847 9.0728 9.0728 9.3456 9.3456 9.5584 9.5584 10.5799 10.5799 11.2985 11.2985 11.7027 11.7027 12.1657 12.1657 12.4110 12.4110 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 0.2361-0.4251 ( 6992 PWs) bands (ev): -15.8177 -15.8177 -15.7047 -15.7047 -15.6485 -15.6485 -15.6365 -15.6365 -5.0750 -5.0750 -5.0688 -5.0688 -5.0631 -5.0631 -5.0501 -5.0501 -5.0418 -5.0418 -4.9861 -4.9861 -4.9685 -4.9685 -4.9625 -4.9625 -3.0058 -3.0058 -2.9658 -2.9658 -2.9488 -2.9488 -2.9402 -2.9402 -2.9009 -2.9009 -2.8520 -2.8520 -2.8373 -2.8373 -2.8286 -2.8286 -2.8060 -2.8060 -2.7952 -2.7952 -2.7475 -2.7475 -2.7160 -2.7160 0.0236 0.0236 0.9716 0.9716 1.3140 1.3140 1.6236 1.6236 1.9956 1.9956 2.4587 2.4587 2.4865 2.4865 2.7532 2.7532 2.8797 2.8797 2.9609 2.9609 3.0431 3.0431 3.1560 3.1560 3.8085 3.8085 4.1259 4.1259 4.7739 4.7739 4.8871 4.8871 8.8424 8.8424 9.2870 9.2870 9.7540 9.7540 10.4425 10.4425 10.8709 10.8709 11.4585 11.4585 12.1590 12.1590 12.2883 12.2883 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 = 0.0000-0.4722 0.0000 ( 6936 PWs) bands (ev): -15.7652 -15.7652 -15.7652 -15.7652 -15.6377 -15.6377 -15.6377 -15.6377 -5.0694 -5.0694 -5.0694 -5.0694 -5.0533 -5.0533 -5.0533 -5.0533 -5.0217 -5.0217 -5.0217 -5.0217 -4.9538 -4.9538 -4.9538 -4.9538 -2.9634 -2.9634 -2.9634 -2.9634 -2.9164 -2.9164 -2.9164 -2.9164 -2.8790 -2.8790 -2.8790 -2.8790 -2.8526 -2.8526 -2.8526 -2.8526 -2.8329 -2.8329 -2.8329 -2.8329 -2.7164 -2.7164 -2.7164 -2.7164 0.6880 0.6880 0.6880 0.6880 1.1687 1.1687 1.1687 1.1687 2.1616 2.1616 2.1616 2.1616 2.4794 2.4794 2.4794 2.4794 2.9500 2.9500 2.9500 2.9500 3.0636 3.0636 3.0636 3.0636 3.8673 3.8673 3.8673 3.8673 5.0441 5.0441 5.0441 5.0441 9.7347 9.7347 9.7347 9.7347 10.5665 10.5665 10.5665 10.5665 11.0302 11.0302 11.0302 11.0302 11.5307 11.5307 11.5307 11.5307 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 = 0.0000-0.4722 0.2126 ( 6970 PWs) bands (ev): -15.7641 -15.7641 -15.7641 -15.7641 -15.6373 -15.6373 -15.6373 -15.6373 -5.0678 -5.0678 -5.0678 -5.0678 -5.0512 -5.0512 -5.0512 -5.0512 -5.0240 -5.0240 -5.0240 -5.0240 -4.9644 -4.9644 -4.9644 -4.9644 -2.9683 -2.9683 -2.9683 -2.9683 -2.9163 -2.9163 -2.9163 -2.9163 -2.8857 -2.8857 -2.8857 -2.8857 -2.8565 -2.8565 -2.8565 -2.8565 -2.8287 -2.8287 -2.8287 -2.8287 -2.7326 -2.7326 -2.7326 -2.7326 0.4820 0.4820 0.4820 0.4820 1.2562 1.2562 1.2562 1.2562 2.2002 2.2002 2.2002 2.2002 2.7195 2.7195 2.7195 2.7195 2.9381 2.9381 2.9381 2.9381 3.0913 3.0913 3.0913 3.0913 4.0073 4.0073 4.0073 4.0073 4.9584 4.9584 4.9584 4.9584 9.4887 9.4887 9.4887 9.4887 10.2461 10.2461 10.2461 10.2461 10.8068 10.8068 10.8068 10.8068 12.0937 12.0937 12.0937 12.0937 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 = 0.0000-0.4722-0.4251 ( 6984 PWs) bands (ev): -15.7630 -15.7630 -15.7630 -15.7630 -15.6370 -15.6370 -15.6370 -15.6370 -5.0670 -5.0670 -5.0670 -5.0670 -5.0452 -5.0452 -5.0452 -5.0452 -5.0287 -5.0287 -5.0287 -5.0287 -4.9758 -4.9758 -4.9758 -4.9758 -2.9751 -2.9751 -2.9751 -2.9751 -2.9093 -2.9093 -2.9093 -2.9093 -2.8881 -2.8881 -2.8881 -2.8881 -2.8636 -2.8636 -2.8636 -2.8636 -2.8348 -2.8348 -2.8348 -2.8348 -2.7447 -2.7447 -2.7447 -2.7447 0.3456 0.3456 0.3456 0.3456 1.2841 1.2841 1.2841 1.2841 2.2382 2.2382 2.2382 2.2382 2.9047 2.9047 2.9047 2.9047 2.9393 2.9393 2.9393 2.9393 3.1359 3.1359 3.1359 3.1359 4.3820 4.3820 4.3820 4.3820 4.6414 4.6414 4.6414 4.6414 9.4892 9.4892 9.4892 9.4892 9.8231 9.8231 9.8231 9.8231 10.6109 10.6109 10.6109 10.6109 12.2937 12.2937 12.2938 12.2938 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 ( 6986 PWs) bands (ev): -15.8241 -15.8241 -15.6724 -15.6724 -15.6673 -15.6673 -15.6481 -15.6481 -5.0865 -5.0865 -5.0716 -5.0716 -5.0650 -5.0650 -5.0554 -5.0554 -5.0512 -5.0512 -4.9630 -4.9630 -4.9455 -4.9455 -4.9351 -4.9351 -2.9840 -2.9840 -2.9745 -2.9745 -2.9559 -2.9559 -2.9522 -2.9522 -2.9348 -2.9348 -2.8710 -2.8710 -2.7865 -2.7865 -2.7756 -2.7756 -2.7636 -2.7636 -2.7443 -2.7443 -2.7345 -2.7345 -2.7274 -2.7274 0.7157 0.7157 0.8388 0.8388 1.2580 1.2580 1.3095 1.3095 1.9923 1.9923 2.1445 2.1445 2.4569 2.4569 2.6538 2.6538 2.7989 2.7989 2.8242 2.8242 2.9860 2.9860 2.9996 2.9996 3.3998 3.3998 4.3888 4.3888 4.5510 4.5510 4.8751 4.8751 9.1805 9.1805 9.1956 9.1956 9.5370 9.5370 10.9651 10.9651 11.4914 11.4914 11.9518 11.9518 12.4017 12.4017 12.7038 12.7038 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 ( 6986 PWs) bands (ev): -15.8225 -15.8225 -15.6716 -15.6716 -15.6667 -15.6667 -15.6482 -15.6482 -5.0836 -5.0836 -5.0714 -5.0714 -5.0635 -5.0635 -5.0554 -5.0554 -5.0468 -5.0468 -4.9704 -4.9704 -4.9542 -4.9542 -4.9468 -4.9468 -2.9942 -2.9942 -2.9770 -2.9770 -2.9550 -2.9550 -2.9495 -2.9495 -2.9266 -2.9266 -2.8541 -2.8541 -2.8086 -2.8086 -2.7988 -2.7988 -2.7743 -2.7743 -2.7589 -2.7589 -2.7418 -2.7418 -2.7214 -2.7214 0.2012 0.2012 1.1739 1.1739 1.3123 1.3123 1.3452 1.3452 1.9701 1.9701 2.4305 2.4305 2.4779 2.4779 2.6500 2.6500 2.8020 2.8020 2.8818 2.8818 2.9855 2.9855 3.0276 3.0276 3.4377 3.4377 4.5886 4.5886 4.6491 4.6491 4.7293 4.7293 8.9455 8.9455 9.2745 9.2745 9.5148 9.5148 10.6440 10.6440 11.3729 11.3729 11.7491 11.7491 12.2322 12.2322 12.6279 12.6279 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 ( 7012 PWs) bands (ev): -15.8210 -15.8210 -15.6708 -15.6708 -15.6660 -15.6660 -15.6483 -15.6483 -5.0789 -5.0789 -5.0739 -5.0739 -5.0600 -5.0600 -5.0551 -5.0551 -5.0421 -5.0421 -4.9790 -4.9790 -4.9643 -4.9643 -4.9583 -4.9583 -3.0031 -3.0031 -2.9829 -2.9829 -2.9542 -2.9542 -2.9436 -2.9436 -2.9042 -2.9042 -2.8405 -2.8405 -2.8384 -2.8384 -2.8101 -2.8101 -2.7975 -2.7975 -2.7791 -2.7791 -2.7513 -2.7513 -2.7120 -2.7120 -0.0120 -0.0120 1.1233 1.1233 1.3471 1.3471 1.4353 1.4353 2.0236 2.0236 2.4403 2.4403 2.5861 2.5861 2.6524 2.6524 2.8482 2.8482 2.9928 2.9928 3.0230 3.0230 3.1164 3.1164 3.7264 3.7264 4.1183 4.1183 4.8372 4.8372 4.8790 4.8790 8.8798 8.8798 9.1439 9.1439 9.6873 9.6873 10.3560 10.3560 10.9382 10.9382 11.5455 11.5455 12.2475 12.2475 12.3999 12.3999 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 0.2361-0.0000 ( 6985 PWs) bands (ev): -15.8024 -15.8024 -15.6971 -15.6971 -15.6638 -15.6638 -15.6410 -15.6410 -5.0830 -5.0830 -5.0691 -5.0691 -5.0601 -5.0601 -5.0567 -5.0567 -5.0459 -5.0459 -4.9794 -4.9794 -4.9594 -4.9594 -4.9423 -4.9423 -2.9885 -2.9885 -2.9651 -2.9651 -2.9578 -2.9578 -2.9260 -2.9260 -2.9152 -2.9152 -2.8803 -2.8803 -2.8316 -2.8316 -2.8153 -2.8153 -2.7846 -2.7846 -2.7556 -2.7556 -2.7440 -2.7440 -2.7245 -2.7245 0.6662 0.6662 0.7423 0.7423 1.0161 1.0161 1.1317 1.1317 2.1750 2.1750 2.3361 2.3361 2.3807 2.3807 2.7028 2.7028 2.8073 2.8073 3.0149 3.0149 3.0488 3.0488 3.1620 3.1620 3.5429 3.5429 4.3556 4.3556 4.6698 4.6698 4.9768 4.9768 9.3069 9.3069 9.3858 9.3858 9.4662 9.4662 10.4993 10.4993 11.3473 11.3473 11.6941 11.6941 11.9756 11.9756 12.3475 12.3475 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 0.2361 0.2126 ( 6986 PWs) bands (ev): -15.8010 -15.8010 -15.6965 -15.6965 -15.6632 -15.6632 -15.6408 -15.6408 -5.0825 -5.0825 -5.0683 -5.0683 -5.0606 -5.0606 -5.0538 -5.0538 -5.0449 -5.0449 -4.9844 -4.9844 -4.9668 -4.9668 -4.9538 -4.9538 -3.0023 -3.0023 -2.9730 -2.9730 -2.9558 -2.9558 -2.9219 -2.9219 -2.9114 -2.9114 -2.8651 -2.8651 -2.8391 -2.8391 -2.8233 -2.8233 -2.7975 -2.7975 -2.7737 -2.7737 -2.7516 -2.7516 -2.7289 -2.7289 0.2570 0.2570 0.8824 0.8824 1.0287 1.0287 1.2153 1.2153 2.2587 2.2587 2.3397 2.3397 2.6162 2.6162 2.7546 2.7546 2.8465 2.8465 3.0420 3.0420 3.0802 3.0802 3.1637 3.1637 3.6290 3.6290 4.5339 4.5339 4.7683 4.7683 4.8343 4.8343 8.8929 8.8929 9.0470 9.0470 9.3705 9.3705 10.5296 10.5296 11.2050 11.2050 11.7360 11.7360 11.9552 11.9552 12.6154 12.6154 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 0.2361-0.4251 ( 6994 PWs) bands (ev): -15.7996 -15.7996 -15.6958 -15.6958 -15.6625 -15.6625 -15.6407 -15.6407 -5.0811 -5.0811 -5.0687 -5.0687 -5.0611 -5.0611 -5.0505 -5.0505 -5.0421 -5.0421 -4.9908 -4.9908 -4.9734 -4.9734 -4.9666 -4.9666 -3.0144 -3.0144 -2.9848 -2.9848 -2.9514 -2.9514 -2.9193 -2.9193 -2.8839 -2.8839 -2.8668 -2.8668 -2.8456 -2.8456 -2.8341 -2.8341 -2.8126 -2.8126 -2.7959 -2.7959 -2.7642 -2.7642 -2.7257 -2.7257 0.0741 0.0741 0.8570 0.8570 1.0003 1.0003 1.2804 1.2804 2.3091 2.3091 2.3512 2.3512 2.7545 2.7545 2.8452 2.8452 2.9103 2.9103 3.0694 3.0694 3.1232 3.1232 3.1896 3.1896 4.0946 4.0946 4.1848 4.1848 4.8199 4.8199 4.9221 4.9221 8.5774 8.5774 8.7685 8.7685 9.4061 9.4061 10.0939 10.0939 11.1056 11.1056 11.7768 11.7768 12.4347 12.4347 12.7909 12.7909 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 = 0.2000-0.4722 0.0000 ( 6952 PWs) bands (ev): -15.7510 -15.7510 -15.7506 -15.7506 -15.6478 -15.6478 -15.6475 -15.6475 -5.0748 -5.0748 -5.0693 -5.0693 -5.0586 -5.0586 -5.0551 -5.0551 -5.0230 -5.0230 -5.0171 -5.0171 -4.9643 -4.9643 -4.9562 -4.9562 -2.9779 -2.9779 -2.9644 -2.9644 -2.9419 -2.9419 -2.9071 -2.9071 -2.8959 -2.8959 -2.8819 -2.8819 -2.8552 -2.8552 -2.8488 -2.8488 -2.8200 -2.8200 -2.8170 -2.8170 -2.7430 -2.7430 -2.7187 -2.7187 0.6127 0.6127 0.6214 0.6214 0.9392 0.9392 0.9462 0.9462 2.3900 2.3900 2.4265 2.4265 2.4975 2.4975 2.5085 2.5085 3.0380 3.0380 3.0620 3.0620 3.1083 3.1083 3.1265 3.1265 3.9902 3.9902 3.9939 3.9939 5.0159 5.0159 5.0173 5.0173 9.2621 9.2621 9.2790 9.2790 10.2618 10.2618 10.2634 10.2634 10.6758 10.6758 10.7005 10.7005 12.5412 12.5412 12.5975 12.5975 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 = 0.2000-0.4722 0.2126 ( 6980 PWs) bands (ev): -15.7500 -15.7500 -15.7496 -15.7496 -15.6473 -15.6473 -15.6470 -15.6470 -5.0740 -5.0740 -5.0701 -5.0701 -5.0572 -5.0572 -5.0568 -5.0568 -5.0229 -5.0229 -5.0195 -5.0195 -4.9711 -4.9711 -4.9667 -4.9667 -2.9939 -2.9939 -2.9694 -2.9694 -2.9482 -2.9482 -2.9142 -2.9142 -2.8825 -2.8825 -2.8812 -2.8812 -2.8551 -2.8551 -2.8536 -2.8536 -2.8221 -2.8221 -2.8205 -2.8205 -2.7479 -2.7479 -2.7376 -2.7376 0.4523 0.4523 0.4609 0.4609 0.9851 0.9851 0.9972 0.9972 2.4017 2.4017 2.4236 2.4236 2.7443 2.7443 2.7584 2.7584 3.0654 3.0654 3.0860 3.0860 3.1131 3.1131 3.1343 3.1343 4.1262 4.1262 4.1293 4.1293 4.9878 4.9878 4.9902 4.9902 8.7642 8.7642 8.7657 8.7657 9.7966 9.7966 9.8041 9.8041 11.2712 11.2712 11.3285 11.3285 12.6247 12.6247 12.6405 12.6405 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 = 0.2000-0.4722-0.4251 ( 7000 PWs) bands (ev): -15.7490 -15.7490 -15.7486 -15.7486 -15.6469 -15.6469 -15.6466 -15.6466 -5.0733 -5.0733 -5.0703 -5.0703 -5.0595 -5.0595 -5.0537 -5.0537 -5.0231 -5.0231 -5.0219 -5.0219 -4.9782 -4.9782 -4.9779 -4.9779 -3.0079 -3.0079 -2.9791 -2.9791 -2.9480 -2.9480 -2.9181 -2.9181 -2.8751 -2.8751 -2.8715 -2.8715 -2.8623 -2.8623 -2.8544 -2.8544 -2.8361 -2.8361 -2.8228 -2.8228 -2.7550 -2.7550 -2.7499 -2.7499 0.3415 0.3415 0.3504 0.3504 0.9958 0.9958 1.0112 1.0112 2.4285 2.4285 2.4473 2.4473 2.9325 2.9325 2.9409 2.9409 3.0887 3.0887 3.1182 3.1182 3.1340 3.1340 3.1469 3.1469 4.4217 4.4217 4.4320 4.4320 4.8018 4.8018 4.8225 4.8225 8.4827 8.4827 8.4829 8.4829 9.3515 9.3515 9.3544 9.3544 11.6788 11.6788 11.8177 11.8177 12.5686 12.5686 12.6567 12.6567 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 ( 7014 PWs) bands (ev): -15.7740 -15.7740 -15.7160 -15.7160 -15.6575 -15.6575 -15.6502 -15.6502 -5.0781 -5.0781 -5.0688 -5.0688 -5.0522 -5.0522 -5.0488 -5.0488 -5.0356 -5.0356 -4.9933 -4.9933 -4.9618 -4.9618 -4.9528 -4.9528 -2.9619 -2.9619 -2.9604 -2.9604 -2.9289 -2.9289 -2.9067 -2.9067 -2.9058 -2.9058 -2.8809 -2.8809 -2.8476 -2.8476 -2.8283 -2.8283 -2.8103 -2.8103 -2.7989 -2.7989 -2.7399 -2.7399 -2.7351 -2.7351 0.7147 0.7147 0.7374 0.7374 0.8638 0.8638 0.8889 0.8889 2.2127 2.2127 2.3095 2.3095 2.4909 2.4909 2.5667 2.5667 2.9055 2.9055 2.9775 2.9775 3.1026 3.1026 3.1696 3.1696 3.7882 3.7882 4.1109 4.1109 4.9203 4.9203 5.0072 5.0072 9.5612 9.5612 9.6801 9.6801 10.2553 10.2553 10.5529 10.5529 11.2086 11.2086 11.3556 11.3556 11.6180 11.6180 11.8166 11.8166 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 ( 7013 PWs) bands (ev): -15.7727 -15.7727 -15.7150 -15.7150 -15.6571 -15.6571 -15.6500 -15.6500 -5.0768 -5.0768 -5.0693 -5.0693 -5.0545 -5.0545 -5.0471 -5.0471 -5.0348 -5.0348 -4.9959 -4.9959 -4.9725 -4.9725 -4.9611 -4.9611 -2.9749 -2.9749 -2.9717 -2.9717 -2.9265 -2.9265 -2.9141 -2.9141 -2.9032 -2.9032 -2.8749 -2.8749 -2.8464 -2.8464 -2.8356 -2.8356 -2.8167 -2.8167 -2.7928 -2.7928 -2.7531 -2.7531 -2.7496 -2.7496 0.3400 0.3400 0.6501 0.6501 1.0303 1.0303 1.0372 1.0372 2.1572 2.1572 2.4422 2.4422 2.6262 2.6262 2.7350 2.7350 2.9311 2.9311 2.9620 2.9620 3.1331 3.1331 3.2061 3.2061 3.8951 3.8951 4.2923 4.2923 4.8821 4.8821 4.9502 4.9502 9.3067 9.3067 9.5056 9.5056 9.8287 9.8287 10.1798 10.1798 10.9703 10.9703 11.2010 11.2010 11.8497 11.8497 12.2746 12.2746 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 ( 6994 PWs) bands (ev): -15.7714 -15.7714 -15.7140 -15.7140 -15.6566 -15.6566 -15.6498 -15.6498 -5.0753 -5.0753 -5.0709 -5.0709 -5.0532 -5.0532 -5.0486 -5.0486 -5.0323 -5.0323 -4.9982 -4.9982 -4.9821 -4.9821 -4.9717 -4.9717 -2.9896 -2.9896 -2.9846 -2.9846 -2.9301 -2.9301 -2.9071 -2.9071 -2.8844 -2.8844 -2.8788 -2.8788 -2.8543 -2.8543 -2.8347 -2.8347 -2.8236 -2.8236 -2.8085 -2.8085 -2.7698 -2.7698 -2.7487 -2.7487 0.1834 0.1834 0.5521 0.5521 1.0697 1.0697 1.1048 1.1048 2.1925 2.1925 2.4594 2.4594 2.7113 2.7113 2.8353 2.8353 2.9454 2.9454 3.0910 3.0910 3.1536 3.1536 3.2367 3.2367 4.2792 4.2792 4.4732 4.4732 4.6480 4.6480 4.8256 4.8256 9.1985 9.1985 9.4448 9.4448 9.5338 9.5338 9.9426 9.9426 10.3080 10.3080 11.1968 11.1968 11.8068 11.8068 12.1850 12.1850 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 0.2361-0.0000 ( 6991 PWs) bands (ev): -15.7563 -15.7563 -15.7033 -15.7033 -15.6760 -15.6760 -15.6546 -15.6546 -5.0798 -5.0798 -5.0703 -5.0703 -5.0581 -5.0581 -5.0545 -5.0545 -5.0285 -5.0285 -4.9967 -4.9967 -4.9747 -4.9747 -4.9602 -4.9602 -2.9757 -2.9757 -2.9632 -2.9632 -2.9498 -2.9498 -2.9219 -2.9219 -2.8935 -2.8935 -2.8777 -2.8777 -2.8526 -2.8526 -2.8439 -2.8439 -2.8131 -2.8131 -2.7833 -2.7833 -2.7531 -2.7531 -2.7518 -2.7518 0.6278 0.6278 0.6368 0.6368 0.7271 0.7271 0.7664 0.7664 2.3912 2.3912 2.4944 2.4944 2.5763 2.5763 2.6784 2.6784 3.0369 3.0369 3.0612 3.0612 3.1424 3.1424 3.1706 3.1706 3.9416 3.9416 4.3475 4.3475 4.7475 4.7475 5.0134 5.0134 9.1018 9.1018 9.3110 9.3110 9.6700 9.6700 10.4222 10.4222 10.5932 10.5932 11.2853 11.2853 12.2132 12.2132 12.5824 12.5824 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 0.2361 0.2126 ( 6989 PWs) bands (ev): -15.7552 -15.7552 -15.7024 -15.7024 -15.6755 -15.6755 -15.6542 -15.6542 -5.0798 -5.0798 -5.0710 -5.0710 -5.0607 -5.0607 -5.0563 -5.0563 -5.0273 -5.0273 -4.9978 -4.9978 -4.9825 -4.9825 -4.9684 -4.9684 -2.9946 -2.9946 -2.9797 -2.9797 -2.9516 -2.9516 -2.9232 -2.9232 -2.8877 -2.8877 -2.8716 -2.8716 -2.8524 -2.8524 -2.8392 -2.8392 -2.8222 -2.8222 -2.7891 -2.7891 -2.7659 -2.7659 -2.7563 -2.7563 0.3524 0.3524 0.5998 0.5998 0.7631 0.7631 0.8611 0.8611 2.4354 2.4354 2.6083 2.6083 2.7298 2.7298 2.7846 2.7846 3.0591 3.0591 3.0886 3.0886 3.1457 3.1457 3.2032 3.2032 4.0517 4.0517 4.4923 4.4923 4.8221 4.8221 4.9789 4.9789 8.5814 8.5814 8.8069 8.8069 9.1567 9.1567 9.9703 9.9703 11.2416 11.2416 11.6775 11.6775 12.3273 12.3273 12.9420 12.9421 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 0.2361-0.4251 ( 7006 PWs) bands (ev): -15.7540 -15.7540 -15.7015 -15.7015 -15.6750 -15.6750 -15.6539 -15.6539 -5.0798 -5.0798 -5.0730 -5.0730 -5.0620 -5.0620 -5.0578 -5.0578 -5.0258 -5.0258 -4.9987 -4.9987 -4.9898 -4.9898 -4.9781 -4.9781 -3.0096 -3.0096 -2.9984 -2.9984 -2.9523 -2.9523 -2.9249 -2.9249 -2.8759 -2.8759 -2.8662 -2.8662 -2.8508 -2.8508 -2.8397 -2.8397 -2.8269 -2.8269 -2.8138 -2.8138 -2.7745 -2.7745 -2.7542 -2.7542 0.2268 0.2268 0.5297 0.5297 0.7632 0.7632 0.8923 0.8923 2.4820 2.4820 2.6910 2.6910 2.7709 2.7709 2.9636 2.9636 3.0933 3.0933 3.1107 3.1107 3.1664 3.1664 3.2363 3.2363 4.3378 4.3378 4.6989 4.6989 4.7328 4.7328 4.9197 4.9197 8.2656 8.2656 8.5001 8.5001 8.6760 8.6760 9.4664 9.4664 11.7418 11.7418 12.0655 12.0655 12.4229 12.4229 12.6938 12.6938 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 = 0.4000-0.4722 0.0000 ( 6984 PWs) bands (ev): -15.7157 -15.7157 -15.7151 -15.7151 -15.6762 -15.6762 -15.6756 -15.6756 -5.0787 -5.0787 -5.0719 -5.0719 -5.0680 -5.0680 -5.0601 -5.0601 -5.0137 -5.0137 -4.9994 -4.9994 -4.9889 -4.9889 -4.9739 -4.9739 -2.9811 -2.9811 -2.9776 -2.9776 -2.9638 -2.9638 -2.9474 -2.9474 -2.8745 -2.8745 -2.8736 -2.8736 -2.8520 -2.8520 -2.8433 -2.8433 -2.8041 -2.8041 -2.7997 -2.7997 -2.7815 -2.7815 -2.7563 -2.7563 0.5413 0.5413 0.5474 0.5474 0.6457 0.6457 0.6476 0.6476 2.6316 2.6316 2.6325 2.6325 2.7000 2.7000 2.7203 2.7203 3.0983 3.0983 3.1003 3.1003 3.1884 3.1884 3.1917 3.1917 4.3536 4.3536 4.3669 4.3669 4.7952 4.7952 4.8103 4.8103 8.9108 8.9108 8.9540 8.9540 9.3693 9.3693 9.4854 9.4854 11.1336 11.1336 11.2808 11.2808 12.0546 12.0546 12.1872 12.1872 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 = 0.4000-0.4722 0.2126 ( 6994 PWs) bands (ev): -15.7149 -15.7149 -15.7143 -15.7143 -15.6756 -15.6756 -15.6751 -15.6751 -5.0784 -5.0784 -5.0724 -5.0724 -5.0716 -5.0716 -5.0645 -5.0645 -5.0130 -5.0130 -5.0040 -5.0040 -4.9912 -4.9912 -4.9812 -4.9812 -2.9986 -2.9986 -2.9875 -2.9875 -2.9719 -2.9719 -2.9587 -2.9587 -2.8705 -2.8705 -2.8658 -2.8658 -2.8509 -2.8509 -2.8484 -2.8484 -2.8078 -2.8078 -2.8029 -2.8029 -2.7741 -2.7741 -2.7704 -2.7704 0.4598 0.4598 0.4658 0.4658 0.6299 0.6299 0.6330 0.6330 2.7434 2.7434 2.7516 2.7516 2.8418 2.8418 2.8528 2.8528 3.1090 3.1090 3.1091 3.1091 3.1995 3.1995 3.1999 3.1999 4.4572 4.4572 4.4770 4.4770 4.8683 4.8683 4.8851 4.8851 8.3274 8.3274 8.3622 8.3622 8.8890 8.8890 8.9622 8.9622 11.8501 11.8501 11.9853 11.9853 12.6450 12.6450 12.6710 12.6710 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 = 0.4000-0.4722-0.4251 ( 6980 PWs) bands (ev): -15.7141 -15.7141 -15.7135 -15.7135 -15.6750 -15.6750 -15.6745 -15.6745 -5.0780 -5.0780 -5.0763 -5.0763 -5.0711 -5.0711 -5.0691 -5.0691 -5.0123 -5.0123 -5.0080 -5.0080 -4.9936 -4.9936 -4.9893 -4.9893 -3.0130 -3.0130 -2.9947 -2.9947 -2.9823 -2.9823 -2.9721 -2.9721 -2.8699 -2.8699 -2.8582 -2.8582 -2.8567 -2.8567 -2.8428 -2.8428 -2.8171 -2.8171 -2.7992 -2.7992 -2.7845 -2.7845 -2.7693 -2.7693 0.3967 0.3967 0.4030 0.4030 0.6074 0.6074 0.6115 0.6115 2.8237 2.8237 2.8423 2.8423 2.9864 2.9864 2.9887 2.9887 3.1189 3.1189 3.1190 3.1190 3.2103 3.2103 3.2169 3.2169 4.6160 4.6160 4.6507 4.6507 4.9362 4.9362 4.9495 4.9495 7.8695 7.8695 7.9018 7.9018 8.4499 8.4499 8.5144 8.5144 12.4803 12.4803 12.6696 12.6696 12.9647 12.9647 13.1148 13.1148 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 5.8887 ev ! total energy = -661.07288744 Ry Harris-Foulkes estimate = -661.07288694 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -224.22453942 Ry hartree contribution = 170.60243975 Ry xc contribution = -167.06143097 Ry ewald contribution = -440.38935680 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file TlF.save init_run : 3.94s CPU 4.32s WALL ( 1 calls) electrons : 197.08s CPU 201.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.49s WALL ( 1 calls) potinit : 0.10s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 163.57s CPU 167.17s WALL ( 19 calls) sum_band : 28.87s CPU 29.11s WALL ( 19 calls) v_of_rho : 0.22s CPU 0.24s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.20s CPU 0.21s WALL ( 20 calls) newd : 4.17s CPU 4.18s WALL ( 20 calls) mix_rho : 0.18s CPU 0.19s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.37s WALL ( 1053 calls) cegterg : 157.31s CPU 160.86s WALL ( 513 calls) Called by sum_band: sum_band:bec : 1.90s CPU 2.10s WALL ( 513 calls) addusdens : 1.68s CPU 1.68s WALL ( 19 calls) Called by *egterg: h_psi : 103.55s CPU 105.02s WALL ( 1532 calls) s_psi : 9.54s CPU 9.54s WALL ( 1532 calls) g_psi : 0.21s CPU 0.18s WALL ( 992 calls) cdiaghg : 27.10s CPU 26.81s WALL ( 1505 calls) cegterg:over : 7.34s CPU 7.10s WALL ( 992 calls) cegterg:upda : 2.90s CPU 3.25s WALL ( 992 calls) cegterg:last : 2.19s CPU 2.32s WALL ( 517 calls) Called by h_psi: h_psi:vloc : 90.92s CPU 91.89s WALL ( 1532 calls) h_psi:vnl : 12.57s CPU 12.97s WALL ( 1532 calls) add_vuspsi : 6.43s CPU 6.91s WALL ( 1532 calls) General routines calbec : 8.91s CPU 8.71s WALL ( 2045 calls) fft : 0.55s CPU 0.57s WALL ( 604 calls) ffts : 0.06s CPU 0.06s WALL ( 156 calls) fftw : 110.04s CPU 107.91s WALL ( 544028 calls) interpolate : 0.20s CPU 0.19s WALL ( 156 calls) Parallel routines fft_scatter : 98.01s CPU 73.01s WALL ( 544788 calls) PWSCF : 3m26.17s CPU 3m32.85s WALL This run was terminated on: 19:17:34 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=