Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:37 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 44 12 3095 1545 232 Max 72 45 13 3100 1557 237 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.59 Mb ( 402, 96) NL pseudopotentials 0.59 Mb ( 201, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3097) G-vector shells 0.01 Mb ( 1578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 402, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 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 4.3 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 10.6 secs total energy = -660.39163168 Ry Harris-Foulkes estimate = -661.43134876 Ry estimated scf accuracy < 1.28265290 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.0 secs total energy = -659.82086908 Ry Harris-Foulkes estimate = -661.90052530 Ry estimated scf accuracy < 7.54178544 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.0 negative rho (up, down): 5.056E-06 0.000E+00 total cpu time spent up to now is 32.7 secs total energy = -595.84088187 Ry Harris-Foulkes estimate = -726.39264886 Ry estimated scf accuracy < 104510.33476392 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.7 total cpu time spent up to now is 42.4 secs total energy = -660.98388082 Ry Harris-Foulkes estimate = -660.76252300 Ry estimated scf accuracy < 0.20516972 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.7 total cpu time spent up to now is 49.1 secs total energy = -661.06040217 Ry Harris-Foulkes estimate = -660.99506956 Ry estimated scf accuracy < 0.17300748 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -661.03959117 Ry Harris-Foulkes estimate = -661.09654101 Ry estimated scf accuracy < 3.59538343 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.4 secs total energy = -661.07388547 Ry Harris-Foulkes estimate = -661.07452275 Ry estimated scf accuracy < 0.18257914 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -661.07401824 Ry Harris-Foulkes estimate = -661.07431739 Ry estimated scf accuracy < 0.14477833 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs total energy = -661.07394108 Ry Harris-Foulkes estimate = -661.07413874 Ry estimated scf accuracy < 0.11562358 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -661.07381099 Ry Harris-Foulkes estimate = -661.07395842 Ry estimated scf accuracy < 0.10058123 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 85.1 secs total energy = -661.07372306 Ry Harris-Foulkes estimate = -661.07382902 Ry estimated scf accuracy < 0.09083734 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.8 secs total energy = -661.07196894 Ry Harris-Foulkes estimate = -661.07372642 Ry estimated scf accuracy < 0.08161425 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -661.07286405 Ry Harris-Foulkes estimate = -661.07287293 Ry estimated scf accuracy < 0.00018324 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 4.6 total cpu time spent up to now is 104.2 secs total energy = -661.07288693 Ry Harris-Foulkes estimate = -661.07288838 Ry estimated scf accuracy < 0.00012792 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 109.9 secs total energy = -661.07288727 Ry Harris-Foulkes estimate = -661.07288763 Ry estimated scf accuracy < 0.00002236 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs total energy = -661.07288741 Ry Harris-Foulkes estimate = -661.07288745 Ry estimated scf accuracy < 0.00000110 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 121.8 secs total energy = -661.07288744 Ry Harris-Foulkes estimate = -661.07288745 Ry estimated scf accuracy < 0.00000036 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 127.4 secs total energy = -661.07288744 Ry Harris-Foulkes estimate = -661.07288745 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 1.3 total cpu time spent up to now is 133.2 secs total energy = -661.07288745 Ry Harris-Foulkes estimate = -661.07288745 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.8 total cpu time spent up to now is 139.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6969 PWs) bands (ev): -15.8440 -15.8440 -15.6720 -15.6720 -15.6566 -15.6566 -15.6482 -15.6482 -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 -2.9804 -2.9804 -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 -4.9582 -4.9582 -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 -2.7956 -2.7956 -2.7898 -2.7898 -2.7624 -2.7624 -2.7379 -2.7379 -2.7173 -2.7173 -2.7133 -2.7133 0.1581 0.1581 1.5539 1.5539 1.5866 1.5866 1.8235 1.8235 1.9025 1.9025 1.9659 1.9659 2.4120 2.4120 2.6191 2.6191 2.6216 2.6216 2.8128 2.8128 2.8675 2.8675 3.0185 3.0185 3.1113 3.1113 4.5621 4.5621 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 11.0858 11.2277 11.2277 11.8220 11.8220 11.8391 11.8391 12.1047 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 -15.7061 -15.7061 -15.6496 -15.6496 -15.6368 -15.6368 -5.0793 -5.0793 -5.0734 -5.0734 -5.0651 -5.0651 -5.0565 -5.0565 -5.0474 -5.0474 -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 1.2181 1.2181 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 12.5160 12.5160 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 -15.6491 -15.6491 -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 -2.8252 -2.8252 -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 1.5604 1.5604 1.9373 1.9373 2.4052 2.4052 2.4567 2.4567 2.6208 2.6208 2.7762 2.7762 2.9199 2.9199 3.0542 3.0542 3.0890 3.0890 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): -15.8178 -15.8178 -15.7047 -15.7047 -15.6485 -15.6485 -15.6365 -15.6365 -5.0750 -5.0750 -5.0688 -5.0688 -5.0631 -5.0631 -5.0500 -5.0500 -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 -2.7474 -2.7474 -2.7160 -2.7160 0.0236 0.0236 0.9716 0.9716 1.3140 1.3140 1.6236 1.6236 1.9955 1.9955 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 10.4424 10.4424 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 -4.9537 -4.9537 -4.9537 -4.9537 -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 -2.8328 -2.8328 -2.8328 -2.8328 -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 11.0301 11.0301 11.0301 11.0301 11.5306 11.5306 11.5306 11.5306 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 -15.6374 -15.6374 -15.6374 -15.6374 -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 -2.9750 -2.9750 -2.9750 -2.9750 -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 12.2937 12.2937 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 -4.9629 -4.9629 -4.9455 -4.9455 -4.9351 -4.9351 -2.9840 -2.9840 -2.9745 -2.9745 -2.9559 -2.9559 -2.9522 -2.9522 -2.9347 -2.9347 -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): -15.8226 -15.8226 -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 -2.9494 -2.9494 -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 11.3728 11.3728 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 -15.6709 -15.6709 -15.6660 -15.6660 -15.6483 -15.6483 -5.0789 -5.0789 -5.0739 -5.0739 -5.0599 -5.0599 -5.0550 -5.0550 -5.0421 -5.0421 -4.9790 -4.9790 -4.9643 -4.9643 -4.9582 -4.9582 -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 1.4352 1.4352 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 12.2476 12.2476 12.4000 12.4000 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): -15.8025 -15.8025 -15.6972 -15.6972 -15.6639 -15.6639 -15.6410 -15.6410 -5.0830 -5.0830 -5.0691 -5.0691 -5.0601 -5.0601 -5.0566 -5.0566 -5.0459 -5.0459 -4.9794 -4.9794 -4.9593 -4.9593 -4.9422 -4.9422 -2.9885 -2.9885 -2.9650 -2.9650 -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 12.3476 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 -4.9667 -4.9667 -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 2.2586 2.2586 2.3397 2.3397 2.6162 2.6162 2.7546 2.7546 2.8464 2.8464 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 -15.6959 -15.6959 -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 -2.7256 -2.7256 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 3.1231 3.1231 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 12.4346 12.4347 12.7908 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): -15.7511 -15.7511 -15.7507 -15.7507 -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 0.6126 0.6126 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 3.1264 3.1264 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 -15.6474 -15.6474 -15.6471 -15.6471 -5.0739 -5.0739 -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 -2.9141 -2.9141 -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 -15.6470 -15.6470 -15.6467 -15.6467 -5.0733 -5.0733 -5.0703 -5.0703 -5.0594 -5.0594 -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 2.4284 2.4284 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 -15.6576 -15.6576 -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 11.3557 11.3557 11.6180 11.6180 11.8166 11.8167 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): -15.7728 -15.7728 -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 1.0302 1.0302 1.0372 1.0372 2.1571 2.1571 2.4422 2.4422 2.6262 2.6262 2.7350 2.7350 2.9311 2.9311 2.9619 2.9619 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): -15.7715 -15.7715 -15.7140 -15.7140 -15.6567 -15.6567 -15.6499 -15.6499 -5.0753 -5.0753 -5.0709 -5.0709 -5.0532 -5.0532 -5.0485 -5.0485 -5.0323 -5.0323 -4.9982 -4.9982 -4.9821 -4.9821 -4.9717 -4.9717 -2.9895 -2.9895 -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 3.1535 3.1535 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 12.1849 12.1849 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 -4.9966 -4.9966 -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 3.9415 3.9415 4.3475 4.3475 4.7475 4.7475 5.0134 5.0134 9.1018 9.1018 9.3109 9.3109 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 -5.0797 -5.0797 -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 -2.9945 -2.9945 -2.9797 -2.9797 -2.9516 -2.9516 -2.9231 -2.9231 -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 0.7630 0.7630 0.8610 0.8610 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 4.8220 4.8220 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 12.9420 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 -15.7016 -15.7016 -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 2.9635 2.9635 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 8.5000 8.5000 8.6760 8.6760 9.4664 9.4664 11.7417 11.7417 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 -15.6757 -15.6757 -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 -2.8432 -2.8432 -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 2.6315 2.6315 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 -5.0723 -5.0723 -5.0715 -5.0715 -5.0645 -5.0645 -5.0130 -5.0130 -5.0039 -5.0039 -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 3.1089 3.1089 3.1090 3.1090 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 -5.0690 -5.0690 -5.0123 -5.0123 -5.0079 -5.0079 -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 -2.7991 -2.7991 -2.7844 -2.7844 -2.7693 -2.7693 0.3967 0.3967 0.4029 0.4029 0.6074 0.6074 0.6114 0.6114 2.8237 2.8237 2.8423 2.8423 2.9863 2.9863 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 13.1149 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 5.8888 ev ! total energy = -661.07288745 Ry Harris-Foulkes estimate = -661.07288745 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -224.22459808 Ry hartree contribution = 170.60250529 Ry xc contribution = -167.06143785 Ry ewald contribution = -440.38935680 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file TlF.save init_run : 2.66s CPU 2.80s WALL ( 1 calls) electrons : 133.22s CPU 135.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.18s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 111.34s CPU 112.88s WALL ( 20 calls) sum_band : 20.04s CPU 20.25s WALL ( 20 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.10s WALL ( 21 calls) newd : 1.60s CPU 1.64s WALL ( 21 calls) mix_rho : 0.10s CPU 0.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 1107 calls) cegterg : 106.06s CPU 107.27s WALL ( 540 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.86s WALL ( 540 calls) addusdens : 1.03s CPU 1.04s WALL ( 20 calls) Called by *egterg: h_psi : 65.82s CPU 66.60s WALL ( 1681 calls) s_psi : 8.33s CPU 8.30s WALL ( 1681 calls) g_psi : 0.14s CPU 0.16s WALL ( 1114 calls) cdiaghg : 19.74s CPU 20.07s WALL ( 1654 calls) cegterg:over : 4.08s CPU 4.15s WALL ( 1114 calls) cegterg:upda : 2.96s CPU 2.96s WALL ( 1114 calls) cegterg:last : 1.56s CPU 1.57s WALL ( 540 calls) cdiaghg:chol : 1.17s CPU 1.19s WALL ( 1654 calls) cdiaghg:inve : 0.97s CPU 0.88s WALL ( 1654 calls) cdiaghg:para : 1.42s CPU 1.46s WALL ( 3308 calls) Called by h_psi: h_psi:vloc : 54.80s CPU 55.55s WALL ( 1681 calls) h_psi:vnl : 10.72s CPU 10.78s WALL ( 1681 calls) add_vuspsi : 5.64s CPU 5.68s WALL ( 1681 calls) General routines calbec : 7.30s CPU 7.36s WALL ( 2221 calls) fft : 0.22s CPU 0.22s WALL ( 635 calls) ffts : 0.06s CPU 0.04s WALL ( 164 calls) fftw : 63.04s CPU 64.14s WALL ( 574272 calls) interpolate : 0.12s CPU 0.10s WALL ( 164 calls) Parallel routines fft_scatter : 22.04s CPU 22.31s WALL ( 575071 calls) PWSCF : 2m20.11s CPU 2m23.47s WALL This run was terminated on: 18:29: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=