Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 30 8 2933 1388 209 Max 50 31 9 2937 1417 216 Sum 3537 2169 615 211277 101007 15309 bravais-lattice index = 14 lattice parameter (alat) = 11.2155 a.u. unit-cell volume = 2116.1934 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 11.215524 celldm(2)= 1.080590 celldm(3)= 1.574348 celldm(4)= 0.471756 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 1.080590 0.000000 ) a(3) = ( 0.000000 0.742709 1.388148 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.925421 -0.495133 ) b(3) = ( 0.000000 0.000000 0.720384 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3713545 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6940741 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3713545 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6940741 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2401281), wk = 0.0416667 k( 3) = ( 0.0000000 0.2313552 -0.1237833), wk = 0.0416667 k( 4) = ( 0.0000000 0.2313552 0.1163448), wk = 0.0416667 k( 5) = ( 0.0000000 0.2313552 -0.3639113), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4627103 0.2475666), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4627103 0.4876946), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2401281), wk = 0.0833333 k( 10) = ( 0.2500000 0.2313552 -0.1237833), wk = 0.0833333 k( 11) = ( 0.2500000 0.2313552 0.1163448), wk = 0.0833333 k( 12) = ( 0.2500000 0.2313552 -0.3639113), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4627103 0.2475666), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4627103 0.4876946), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2401281), wk = 0.0416667 k( 17) = ( -0.5000000 0.2313552 -0.1237833), wk = 0.0416667 k( 18) = ( -0.5000000 0.2313552 0.1163448), wk = 0.0416667 k( 19) = ( -0.5000000 0.2313552 -0.3639113), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4627103 0.2475666), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4627103 0.4876946), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 211277 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 101007 G-vectors FFT dimensions: ( 54, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 366, 120) NL pseudopotentials 0.85 Mb ( 183, 304) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2934) G-vector shells 0.02 Mb ( 2848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 366, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.11 Mb ( 304, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.99952, renormalised to 100.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 1.4 total cpu time spent up to now is 31.1 secs total energy = -572.41419067 Ry Harris-Foulkes estimate = -572.86655320 Ry estimated scf accuracy < 0.72970162 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 3.6 total cpu time spent up to now is 46.0 secs total energy = -572.50293885 Ry Harris-Foulkes estimate = -572.82455135 Ry estimated scf accuracy < 0.62765156 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 3.1 total cpu time spent up to now is 58.6 secs total energy = -572.65204607 Ry Harris-Foulkes estimate = -572.66419858 Ry estimated scf accuracy < 0.02765572 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 4.5 total cpu time spent up to now is 73.4 secs total energy = -572.65712311 Ry Harris-Foulkes estimate = -572.66085595 Ry estimated scf accuracy < 0.00765270 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 5.1 total cpu time spent up to now is 87.0 secs total energy = -572.65891337 Ry Harris-Foulkes estimate = -572.65896336 Ry estimated scf accuracy < 0.00017623 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 99.7 secs total energy = -572.65895823 Ry Harris-Foulkes estimate = -572.65895989 Ry estimated scf accuracy < 0.00000442 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-09, avg # of iterations = 2.7 total cpu time spent up to now is 113.4 secs total energy = -572.65895944 Ry Harris-Foulkes estimate = -572.65896026 Ry estimated scf accuracy < 0.00000184 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 125.2 secs total energy = -572.65895989 Ry Harris-Foulkes estimate = -572.65895993 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 137.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12633 PWs) bands (ev): -24.1391 -24.1391 -24.0644 -24.0644 -23.7071 -23.7071 -23.6252 -23.6252 -22.8313 -22.8313 -22.7592 -22.7592 -22.5682 -22.5682 -22.4916 -22.4916 -11.7488 -11.7488 -11.6645 -11.6645 -10.6837 -10.6837 -10.5033 -10.5033 -9.3442 -9.3442 -8.9642 -8.9642 -7.9778 -7.9778 -7.7739 -7.7739 -6.6508 -6.6508 -6.2856 -6.2856 -6.2747 -6.2747 -6.2642 -6.2642 -5.9202 -5.9202 -5.5034 -5.5034 -5.0498 -5.0498 -4.9734 -4.9734 -4.2783 -4.2783 -4.0526 -4.0526 -3.0777 -3.0777 -2.9756 -2.9756 -2.9299 -2.9299 -2.7948 -2.7948 -2.7869 -2.7869 -2.7570 -2.7570 -2.3894 -2.3894 -2.2836 -2.2836 -2.0448 -2.0448 -1.9450 -1.9450 -1.9307 -1.9307 -1.6850 -1.6850 -1.1865 -1.1865 -0.8967 -0.8967 -0.2278 -0.2278 -0.0521 -0.0521 0.8217 0.8217 0.9038 0.9038 1.1673 1.1673 1.1988 1.1988 1.4855 1.4855 1.6492 1.6492 1.8497 1.8497 2.0081 2.0081 5.3183 5.3183 6.0847 6.0847 6.1225 6.1225 6.7676 6.7676 7.4608 7.4608 7.9737 7.9737 8.2412 8.2412 8.4483 8.4483 8.6011 8.6011 9.5742 9.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2401 ( 12650 PWs) bands (ev): -24.1228 -24.1228 -24.0859 -24.0859 -23.6838 -23.6838 -23.6433 -23.6433 -22.8166 -22.8166 -22.7817 -22.7817 -22.5446 -22.5446 -22.5074 -22.5074 -11.7282 -11.7282 -11.6861 -11.6861 -10.6466 -10.6466 -10.5581 -10.5581 -9.2397 -9.2397 -9.0513 -9.0513 -7.9277 -7.9277 -7.8258 -7.8258 -6.5921 -6.5921 -6.4317 -6.4317 -6.2766 -6.2766 -6.2562 -6.2562 -5.7676 -5.7676 -5.5772 -5.5772 -5.0350 -5.0350 -4.9978 -4.9978 -4.2301 -4.2301 -4.1182 -4.1182 -3.0734 -3.0734 -3.0549 -3.0549 -2.7956 -2.7956 -2.7847 -2.7847 -2.7527 -2.7527 -2.7283 -2.7283 -2.3890 -2.3890 -2.3364 -2.3364 -1.9987 -1.9987 -1.9508 -1.9508 -1.9166 -1.9166 -1.7855 -1.7855 -1.1259 -1.1259 -0.9815 -0.9815 -0.1681 -0.1681 -0.0799 -0.0799 0.8554 0.8554 0.9417 0.9417 1.1082 1.1082 1.1887 1.1887 1.5049 1.5049 1.6073 1.6073 1.8452 1.8452 1.9450 1.9450 5.4367 5.4367 5.7419 5.7419 6.4686 6.4686 6.7200 6.7200 7.6531 7.6531 8.0142 8.0142 8.3756 8.3756 8.4404 8.4404 8.6907 8.6907 9.5032 9.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.1238 ( 12653 PWs) bands (ev): -24.1374 -24.1374 -24.0634 -24.0634 -23.7086 -23.7086 -23.6265 -23.6265 -22.8328 -22.8328 -22.7603 -22.7603 -22.5668 -22.5668 -22.4904 -22.4904 -11.7598 -11.7598 -11.6861 -11.6861 -10.6002 -10.6002 -10.5947 -10.5947 -9.1577 -9.1577 -9.0386 -9.0386 -7.9943 -7.9943 -7.8164 -7.8164 -6.6538 -6.6538 -6.2857 -6.2857 -6.2775 -6.2775 -6.2725 -6.2725 -5.9302 -5.9302 -5.5083 -5.5083 -5.0462 -5.0462 -4.9546 -4.9546 -4.2709 -4.2709 -4.0818 -4.0818 -3.0789 -3.0789 -3.0012 -3.0012 -2.8295 -2.8295 -2.8228 -2.8228 -2.7771 -2.7771 -2.7139 -2.7139 -2.4008 -2.4008 -2.2887 -2.2887 -2.0396 -2.0396 -1.9538 -1.9538 -1.9367 -1.9367 -1.7803 -1.7803 -1.0589 -1.0589 -1.0337 -1.0337 -0.1563 -0.1563 -0.0676 -0.0676 0.6122 0.6122 0.9697 0.9697 1.1198 1.1198 1.2263 1.2263 1.5471 1.5471 1.7364 1.7364 1.8602 1.8602 1.9559 1.9559 5.4769 5.4769 5.5436 5.5436 6.5927 6.5927 6.6315 6.6315 7.7456 7.7456 8.2372 8.2372 8.2618 8.2618 8.3001 8.3001 8.6260 8.6260 9.6693 9.6693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314 0.1163 ( 12618 PWs) bands (ev): -24.1217 -24.1217 -24.0842 -24.0842 -23.6854 -23.6854 -23.6445 -23.6445 -22.8176 -22.8176 -22.7834 -22.7834 -22.5430 -22.5430 -22.5064 -22.5064 -11.7454 -11.7454 -11.7028 -11.7028 -10.6636 -10.6636 -10.5128 -10.5128 -9.2557 -9.2557 -8.9574 -8.9574 -7.9714 -7.9714 -7.8426 -7.8426 -6.5952 -6.5952 -6.4278 -6.4278 -6.2841 -6.2841 -6.2480 -6.2480 -5.7890 -5.7890 -5.5826 -5.5826 -5.0229 -5.0229 -4.9822 -4.9822 -4.2261 -4.2261 -4.0961 -4.0961 -3.0906 -3.0906 -3.0150 -3.0150 -2.8335 -2.8335 -2.8098 -2.8098 -2.7697 -2.7697 -2.6748 -2.6748 -2.4559 -2.4559 -2.3590 -2.3590 -2.0104 -2.0104 -1.9422 -1.9422 -1.9183 -1.9183 -1.7815 -1.7815 -1.1548 -1.1548 -0.9180 -0.9180 -0.1638 -0.1638 -0.0611 -0.0611 0.7584 0.7584 0.8995 0.8995 1.0673 1.0673 1.2073 1.2073 1.5843 1.5843 1.6279 1.6279 1.8670 1.8670 1.9833 1.9833 5.3254 5.3254 5.8398 5.8398 6.2929 6.2929 6.7347 6.7347 7.6707 7.6707 8.1404 8.1404 8.3914 8.3914 8.4421 8.4421 8.8961 8.8961 9.5971 9.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2314-0.3639 ( 12651 PWs) bands (ev): -24.1208 -24.1208 -24.0852 -24.0852 -23.6851 -23.6851 -23.6448 -23.6448 -22.8185 -22.8185 -22.7824 -22.7824 -22.5436 -22.5436 -22.5059 -22.5059 -11.7388 -11.7388 -11.7077 -11.7077 -10.6713 -10.6713 -10.5166 -10.5166 -9.1899 -9.1899 -9.0123 -9.0123 -7.9315 -7.9315 -7.8824 -7.8824 -6.5925 -6.5925 -6.4342 -6.4342 -6.2810 -6.2810 -6.2558 -6.2558 -5.7687 -5.7687 -5.5891 -5.5891 -5.0398 -5.0398 -4.9895 -4.9895 -4.2032 -4.2032 -4.1459 -4.1459 -3.0586 -3.0586 -3.0549 -3.0549 -2.8192 -2.8192 -2.7941 -2.7941 -2.6994 -2.6994 -2.6853 -2.6853 -2.3843 -2.3843 -2.3712 -2.3712 -1.9944 -1.9944 -1.9545 -1.9545 -1.9144 -1.9144 -1.8524 -1.8524 -1.1895 -1.1895 -0.9270 -0.9270 -0.1520 -0.1520 -0.0428 -0.0428 0.6698 0.6698 0.9232 0.9232 1.0792 1.0792 1.2636 1.2636 1.5337 1.5337 1.6904 1.6904 1.8354 1.8354 1.9361 1.9361 5.3697 5.3697 5.8663 5.8663 6.2623 6.2623 6.7670 6.7670 7.9081 7.9081 8.1061 8.1061 8.2867 8.2867 8.4941 8.4941 9.0266 9.0266 9.5505 9.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4627 0.2476 ( 12634 PWs) bands (ev): -24.1357 -24.1357 -24.0623 -24.0623 -23.7101 -23.7101 -23.6279 -23.6279 -22.8343 -22.8343 -22.7615 -22.7615 -22.5654 -22.5654 -22.4891 -22.4891 -11.7708 -11.7708 -11.7054 -11.7054 -10.6788 -10.6788 -10.4988 -10.4988 -9.1251 -9.1251 -8.9765 -8.9765 -8.0080 -8.0080 -7.8708 -7.8708 -6.6601 -6.6601 -6.3006 -6.3006 -6.2711 -6.2711 -6.2600 -6.2600 -5.9349 -5.9349 -5.5128 -5.5128 -5.0592 -5.0592 -4.9590 -4.9590 -4.2548 -4.2548 -4.1036 -4.1036 -3.0784 -3.0784 -3.0016 -3.0016 -2.8376 -2.8376 -2.7893 -2.7893 -2.7428 -2.7428 -2.6664 -2.6664 -2.3987 -2.3987 -2.2859 -2.2859 -2.0495 -2.0495 -1.9821 -1.9821 -1.9373 -1.9373 -1.8285 -1.8285 -1.2155 -1.2155 -0.9192 -0.9192 -0.1181 -0.1181 0.0115 0.0115 0.4378 0.4378 0.9324 0.9324 1.0833 1.0833 1.2781 1.2781 1.5385 1.5385 1.7825 1.7825 1.8635 1.8635 1.9707 1.9707 5.3151 5.3151 5.9340 5.9340 6.1516 6.1516 6.7779 6.7779 7.9990 7.9990 8.1835 8.1835 8.2578 8.2578 8.6051 8.6051 8.9310 8.9310 9.6833 9.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4627 0.4877 ( 12637 PWs) bands (ev): -24.1198 -24.1198 -24.0835 -24.0835 -23.6867 -23.6867 -23.6460 -23.6460 -22.8195 -22.8195 -22.7841 -22.7841 -22.5420 -22.5420 -22.5048 -22.5048 -11.7562 -11.7562 -11.7235 -11.7235 -10.6326 -10.6326 -10.5424 -10.5424 -9.0913 -9.0913 -9.0164 -9.0164 -7.9729 -7.9729 -7.9047 -7.9047 -6.5987 -6.5987 -6.4315 -6.4315 -6.2758 -6.2758 -6.2645 -6.2645 -5.7865 -5.7865 -5.5956 -5.5956 -5.0162 -5.0162 -4.9690 -4.9690 -4.2024 -4.2024 -4.1266 -4.1266 -3.0758 -3.0758 -3.0286 -3.0286 -2.8202 -2.8202 -2.7945 -2.7945 -2.7336 -2.7336 -2.6685 -2.6685 -2.4512 -2.4512 -2.4057 -2.4057 -1.9744 -1.9744 -1.9646 -1.9646 -1.9208 -1.9208 -1.8522 -1.8522 -1.1181 -1.1181 -0.9695 -0.9695 -0.1088 -0.1088 -0.0445 -0.0445 0.5964 0.5964 0.8668 0.8668 1.0914 1.0914 1.1884 1.1884 1.6202 1.6202 1.7504 1.7504 1.8668 1.8668 1.9550 1.9550 5.3738 5.3738 5.6128 5.6128 6.4429 6.4429 6.6815 6.6815 7.9822 7.9822 8.0735 8.0735 8.3127 8.3127 8.5007 8.5007 9.3717 9.3717 9.9475 9.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 12625 PWs) bands (ev): -24.1282 -24.1282 -24.0755 -24.0755 -23.6956 -23.6956 -23.6377 -23.6377 -22.8205 -22.8205 -22.7695 -22.7695 -22.5565 -22.5565 -22.5024 -22.5024 -11.7428 -11.7428 -11.6835 -11.6835 -10.7011 -10.7011 -10.5744 -10.5744 -9.2326 -9.2326 -8.9587 -8.9587 -7.9379 -7.9379 -7.7945 -7.7945 -6.6058 -6.6058 -6.3758 -6.3758 -6.2374 -6.2374 -6.2275 -6.2275 -5.8522 -5.8522 -5.5589 -5.5589 -5.0467 -5.0467 -4.9750 -4.9750 -4.3109 -4.3109 -4.1620 -4.1620 -3.0333 -3.0333 -2.9668 -2.9668 -2.8571 -2.8571 -2.7965 -2.7965 -2.7765 -2.7765 -2.7100 -2.7100 -2.3883 -2.3883 -2.3207 -2.3207 -1.9824 -1.9824 -1.9558 -1.9558 -1.9301 -1.9301 -1.7334 -1.7334 -1.1899 -1.1899 -0.9852 -0.9852 -0.2432 -0.2432 -0.0882 -0.0882 0.7937 0.7937 0.8518 0.8518 1.1839 1.1839 1.2288 1.2288 1.4176 1.4176 1.6701 1.6701 1.9132 1.9132 2.0075 2.0075 5.3438 5.3438 5.9590 5.9590 6.3300 6.3300 6.7916 6.7916 7.7068 7.7068 7.8565 7.8565 8.0811 8.0811 8.4436 8.4436 8.6717 8.6717 9.3921 9.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2401 ( 12654 PWs) bands (ev): -24.1162 -24.1162 -24.0900 -24.0900 -23.6798 -23.6798 -23.6511 -23.6511 -22.8093 -22.8093 -22.7842 -22.7842 -22.5410 -22.5410 -22.5143 -22.5143 -11.7277 -11.7277 -11.6981 -11.6981 -10.6737 -10.6737 -10.6109 -10.6109 -9.1603 -9.1603 -9.0240 -9.0240 -7.9045 -7.9045 -7.8329 -7.8329 -6.5498 -6.5498 -6.4231 -6.4231 -6.2740 -6.2740 -6.2439 -6.2439 -5.7545 -5.7545 -5.6169 -5.6169 -5.0254 -5.0254 -4.9892 -4.9892 -4.2642 -4.2642 -4.1846 -4.1846 -3.0498 -3.0498 -3.0206 -3.0206 -2.8033 -2.8033 -2.7894 -2.7894 -2.7538 -2.7538 -2.7053 -2.7053 -2.3859 -2.3859 -2.3544 -2.3544 -1.9731 -1.9731 -1.9625 -1.9625 -1.8930 -1.8930 -1.7930 -1.7930 -1.1554 -1.1554 -1.0513 -1.0513 -0.1940 -0.1940 -0.1154 -0.1154 0.8032 0.8032 0.9037 0.9037 1.1990 1.1990 1.2604 1.2604 1.4571 1.4571 1.5634 1.5634 1.8693 1.8693 1.9882 1.9882 5.4862 5.4862 5.8041 5.8041 6.4018 6.4018 6.6450 6.6450 7.7675 7.7675 7.9963 7.9963 8.1326 8.1326 8.4602 8.4602 9.0135 9.0135 9.6719 9.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2314-0.1238 ( 12643 PWs) bands (ev): -24.1267 -24.1267 -24.0743 -24.0743 -23.6970 -23.6970 -23.6390 -23.6390 -22.8220 -22.8220 -22.7708 -22.7708 -22.5551 -22.5551 -22.5011 -22.5011 -11.7564 -11.7564 -11.7046 -11.7046 -10.6399 -10.6399 -10.6189 -10.6189 -9.1005 -9.1005 -9.0110 -9.0110 -7.9573 -7.9573 -7.8332 -7.8332 -6.6061 -6.6061 -6.3678 -6.3678 -6.2574 -6.2574 -6.2237 -6.2237 -5.8599 -5.8599 -5.5680 -5.5680 -5.0276 -5.0276 -4.9459 -4.9459 -4.3000 -4.3000 -4.1685 -4.1685 -3.0376 -3.0376 -2.9798 -2.9798 -2.8350 -2.8350 -2.7878 -2.7878 -2.7787 -2.7787 -2.6688 -2.6688 -2.4056 -2.4056 -2.3338 -2.3338 -2.0062 -2.0062 -1.9655 -1.9655 -1.9341 -1.9341 -1.7984 -1.7984 -1.1171 -1.1171 -1.0513 -1.0513 -0.1662 -0.1662 -0.1310 -0.1310 0.6432 0.6432 0.9144 0.9144 1.1492 1.1492 1.2406 1.2406 1.4974 1.4974 1.6391 1.6391 1.8848 1.8848 2.0150 2.0150 5.5528 5.5528 5.6263 5.6263 6.5629 6.5629 6.6039 6.6039 7.9390 7.9390 8.0729 8.0729 8.2184 8.2184 8.3930 8.3930 8.7776 8.7776 9.6014 9.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2314 0.1163 ( 12644 PWs) bands (ev): -24.1151 -24.1151 -24.0884 -24.0884 -23.6814 -23.6814 -23.6524 -23.6524 -22.8104 -22.8104 -22.7858 -22.7858 -22.5395 -22.5395 -22.5132 -22.5132 -11.7461 -11.7461 -11.7163 -11.7163 -10.6783 -10.6783 -10.5713 -10.5713 -9.1691 -9.1691 -8.9511 -8.9511 -7.9422 -7.9422 -7.8510 -7.8510 -6.5503 -6.5503 -6.4181 -6.4181 -6.2826 -6.2826 -6.2380 -6.2380 -5.7689 -5.7689 -5.6191 -5.6191 -5.0129 -5.0129 -4.9716 -4.9716 -4.2728 -4.2728 -4.1857 -4.1857 -3.0571 -3.0571 -2.9958 -2.9958 -2.8189 -2.8189 -2.8002 -2.8002 -2.7408 -2.7408 -2.6610 -2.6610 -2.4293 -2.4293 -2.3579 -2.3579 -1.9870 -1.9870 -1.9584 -1.9584 -1.9099 -1.9099 -1.8059 -1.8059 -1.1648 -1.1648 -0.9916 -0.9916 -0.2000 -0.2000 -0.1067 -0.1067 0.7375 0.7375 0.9368 0.9368 1.0898 1.0898 1.1600 1.1600 1.5068 1.5068 1.6839 1.6839 1.7947 1.7947 2.0141 2.0141 5.3546 5.3546 5.8427 5.8427 6.4325 6.4325 6.7791 6.7791 7.8712 7.8712 8.0332 8.0332 8.2144 8.2144 8.5799 8.5799 9.0220 9.0220 9.7423 9.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2314-0.3639 ( 12625 PWs) bands (ev): -24.1144 -24.1144 -24.0891 -24.0891 -23.6812 -23.6812 -23.6525 -23.6525 -22.8110 -22.8110 -22.7851 -22.7851 -22.5399 -22.5399 -22.5128 -22.5128 -11.7415 -11.7415 -11.7193 -11.7193 -10.6815 -10.6815 -10.5745 -10.5745 -9.1226 -9.1226 -8.9919 -8.9919 -7.9143 -7.9143 -7.8816 -7.8816 -6.5481 -6.5481 -6.4222 -6.4222 -6.2795 -6.2795 -6.2472 -6.2472 -5.7556 -5.7556 -5.6312 -5.6312 -5.0062 -5.0062 -4.9693 -4.9693 -4.2450 -4.2450 -4.2000 -4.2000 -3.0525 -3.0525 -3.0165 -3.0165 -2.8140 -2.8140 -2.7960 -2.7960 -2.6981 -2.6981 -2.6879 -2.6879 -2.4076 -2.4076 -2.3699 -2.3699 -1.9897 -1.9897 -1.9707 -1.9707 -1.8991 -1.8991 -1.8397 -1.8397 -1.1876 -1.1876 -1.0120 -1.0120 -0.1831 -0.1831 -0.1008 -0.1008 0.6891 0.6891 0.9139 0.9139 1.0991 1.0991 1.2938 1.2938 1.5515 1.5515 1.5905 1.5905 1.8371 1.8371 1.9984 1.9984 5.3116 5.3116 5.8864 5.8864 6.3628 6.3628 6.7671 6.7671 7.9643 7.9643 8.1338 8.1338 8.2490 8.2490 8.4612 8.4612 9.2454 9.2454 9.7511 9.7511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4627 0.2476 ( 12630 PWs) bands (ev): -24.1250 -24.1250 -24.0731 -24.0731 -23.6985 -23.6985 -23.6404 -23.6404 -22.8235 -22.8235 -22.7720 -22.7720 -22.5537 -22.5537 -22.4998 -22.4998 -11.7700 -11.7700 -11.7239 -11.7239 -10.6782 -10.6782 -10.5541 -10.5541 -9.0715 -9.0715 -8.9632 -8.9632 -7.9753 -7.9753 -7.8818 -7.8818 -6.6103 -6.6103 -6.3599 -6.3599 -6.2757 -6.2757 -6.2168 -6.2168 -5.8640 -5.8640 -5.5777 -5.5777 -5.0044 -5.0044 -4.9310 -4.9310 -4.2839 -4.2839 -4.1732 -4.1732 -3.0425 -3.0425 -2.9865 -2.9865 -2.8237 -2.8237 -2.8007 -2.8007 -2.7206 -2.7206 -2.6525 -2.6525 -2.4160 -2.4160 -2.3562 -2.3562 -2.0283 -2.0283 -1.9879 -1.9879 -1.9382 -1.9382 -1.8349 -1.8349 -1.1958 -1.1958 -0.9954 -0.9954 -0.1852 -0.1852 -0.0536 -0.0536 0.5359 0.5359 0.8735 0.8735 1.0702 1.0702 1.3200 1.3200 1.5631 1.5631 1.6378 1.6378 1.9172 1.9172 2.0026 2.0026 5.2161 5.2161 5.8702 5.8702 6.4131 6.4131 6.8263 6.8263 8.1622 8.1622 8.1944 8.1944 8.3480 8.3480 8.3642 8.3642 9.3186 9.3186 9.6134 9.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4627 0.4877 ( 12642 PWs) bands (ev): -24.1133 -24.1133 -24.0875 -24.0875 -23.6827 -23.6827 -23.6538 -23.6538 -22.8121 -22.8121 -22.7867 -22.7867 -22.5384 -22.5384 -22.5117 -22.5117 -11.7595 -11.7595 -11.7365 -11.7365 -10.6462 -10.6462 -10.5841 -10.5841 -9.0471 -9.0471 -8.9928 -8.9928 -7.9510 -7.9510 -7.9044 -7.9044 -6.5514 -6.5514 -6.4190 -6.4190 -6.2728 -6.2728 -6.2544 -6.2544 -5.7682 -5.7682 -5.6313 -5.6313 -4.9935 -4.9935 -4.9507 -4.9507 -4.2559 -4.2559 -4.2002 -4.2002 -3.0468 -3.0468 -3.0140 -3.0140 -2.8141 -2.8141 -2.7966 -2.7966 -2.6980 -2.6980 -2.6525 -2.6525 -2.4391 -2.4391 -2.3860 -2.3860 -1.9980 -1.9980 -1.9696 -1.9696 -1.9139 -1.9139 -1.8532 -1.8532 -1.1285 -1.1285 -1.0239 -1.0239 -0.1670 -0.1670 -0.1001 -0.1001 0.6580 0.6580 0.8526 0.8526 1.0916 1.0916 1.2014 1.2014 1.5599 1.5599 1.6295 1.6295 1.8710 1.8710 1.9589 1.9589 5.4007 5.4007 5.7218 5.7218 6.5356 6.5356 6.7293 6.7293 8.0960 8.0960 8.2019 8.2019 8.3670 8.3670 8.4037 8.4037 9.5109 9.5109 9.8243 9.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 12622 PWs) bands (ev): -24.1019 -24.1019 -24.1019 -24.1019 -23.6671 -23.6671 -23.6671 -23.6671 -22.7948 -22.7948 -22.7948 -22.7948 -22.5289 -22.5289 -22.5289 -22.5289 -11.7196 -11.7196 -11.7196 -11.7196 -10.6786 -10.6786 -10.6786 -10.6786 -9.0413 -9.0413 -9.0413 -9.0413 -7.8559 -7.8559 -7.8559 -7.8559 -6.4979 -6.4979 -6.4979 -6.4979 -6.2098 -6.2098 -6.2098 -6.2098 -5.6963 -5.6963 -5.6963 -5.6963 -5.0139 -5.0139 -5.0139 -5.0139 -4.3052 -4.3052 -4.3052 -4.3052 -2.9773 -2.9773 -2.9773 -2.9773 -2.7878 -2.7878 -2.7878 -2.7878 -2.7062 -2.7062 -2.7062 -2.7062 -2.3692 -2.3692 -2.3692 -2.3692 -1.9776 -1.9776 -1.9776 -1.9776 -1.8393 -1.8393 -1.8393 -1.8393 -1.1255 -1.1255 -1.1255 -1.1255 -0.2032 -0.2032 -0.2032 -0.2032 0.8141 0.8141 0.8141 0.8141 1.2199 1.2199 1.2199 1.2199 1.5025 1.5025 1.5025 1.5025 1.9826 1.9826 1.9826 1.9826 5.6945 5.6945 5.6945 5.6945 6.5620 6.5620 6.5620 6.5620 7.7936 7.7936 7.7936 7.7936 8.2520 8.2520 8.2520 8.2520 9.0904 9.0904 9.0904 9.0904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.2401 ( 12634 PWs) bands (ev): -24.1018 -24.1018 -24.1018 -24.1018 -23.6674 -23.6674 -23.6673 -23.6673 -22.7944 -22.7944 -22.7943 -22.7943 -22.5293 -22.5293 -22.5293 -22.5293 -11.7187 -11.7187 -11.7187 -11.7187 -10.6796 -10.6796 -10.6794 -10.6794 -9.0421 -9.0421 -9.0421 -9.0421 -7.8605 -7.8605 -7.8598 -7.8598 -6.4655 -6.4655 -6.4639 -6.4639 -6.2484 -6.2484 -6.2441 -6.2441 -5.6965 -5.6965 -5.6916 -5.6916 -5.0086 -5.0086 -5.0080 -5.0080 -4.2732 -4.2732 -4.2712 -4.2712 -3.0021 -3.0021 -3.0000 -3.0000 -2.7791 -2.7791 -2.7764 -2.7764 -2.7401 -2.7401 -2.7377 -2.7377 -2.3853 -2.3853 -2.3814 -2.3814 -1.9773 -1.9773 -1.9706 -1.9706 -1.8298 -1.8298 -1.8237 -1.8237 -1.1566 -1.1566 -1.1353 -1.1353 -0.1972 -0.1972 -0.1644 -0.1644 0.7599 0.7599 0.8425 0.8425 1.2604 1.2604 1.3323 1.3323 1.4264 1.4264 1.4844 1.4844 1.9316 1.9316 2.0488 2.0488 5.6298 5.6298 5.6500 5.6500 6.5222 6.5222 6.5456 6.5456 7.7232 7.7232 7.7243 7.7243 8.4756 8.4756 8.4797 8.4797 9.4705 9.4705 9.4827 9.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2314-0.1238 ( 12604 PWs) bands (ev): -24.1005 -24.1005 -24.1005 -24.1005 -23.6685 -23.6685 -23.6685 -23.6685 -22.7962 -22.7962 -22.7962 -22.7962 -22.5276 -22.5276 -22.5276 -22.5276 -11.7381 -11.7381 -11.7380 -11.7380 -10.6599 -10.6599 -10.6597 -10.6597 -9.0155 -9.0155 -9.0154 -9.0154 -7.8850 -7.8850 -7.8848 -7.8848 -6.4924 -6.4924 -6.4917 -6.4917 -6.2167 -6.2167 -6.2148 -6.2148 -5.7049 -5.7049 -5.7047 -5.7047 -4.9845 -4.9845 -4.9836 -4.9836 -4.2887 -4.2887 -4.2866 -4.2866 -2.9795 -2.9795 -2.9783 -2.9783 -2.8004 -2.8004 -2.7975 -2.7975 -2.6884 -2.6884 -2.6875 -2.6875 -2.3974 -2.3974 -2.3967 -2.3967 -1.9953 -1.9953 -1.9927 -1.9927 -1.8682 -1.8682 -1.8663 -1.8663 -1.1198 -1.1198 -1.1069 -1.1069 -0.1806 -0.1806 -0.1687 -0.1687 0.6954 0.6954 0.7836 0.7836 1.1171 1.1171 1.2289 1.2289 1.5374 1.5374 1.5535 1.5535 1.9796 1.9796 2.0349 2.0349 5.5849 5.5849 5.6378 5.6378 6.6312 6.6312 6.6347 6.6347 7.9147 7.9147 7.9286 7.9286 8.4593 8.4593 8.4649 8.4649 9.1800 9.1800 9.1829 9.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2314 0.1163 ( 12640 PWs) bands (ev): -24.1005 -24.1005 -24.1005 -24.1005 -23.6688 -23.6688 -23.6688 -23.6688 -22.7957 -22.7957 -22.7957 -22.7957 -22.5280 -22.5280 -22.5280 -22.5280 -11.7383 -11.7383 -11.7382 -11.7382 -10.6593 -10.6593 -10.6593 -10.6593 -9.0166 -9.0166 -9.0164 -9.0164 -7.8863 -7.8863 -7.8852 -7.8852 -6.4628 -6.4628 -6.4614 -6.4614 -6.2480 -6.2480 -6.2469 -6.2469 -5.7028 -5.7028 -5.6979 -5.6979 -4.9850 -4.9850 -4.9843 -4.9843 -4.2985 -4.2985 -4.2936 -4.2936 -3.0095 -3.0095 -3.0087 -3.0087 -2.7897 -2.7897 -2.7887 -2.7887 -2.6752 -2.6752 -2.6732 -2.6732 -2.3853 -2.3853 -2.3805 -2.3805 -1.9830 -1.9830 -1.9768 -1.9768 -1.8600 -1.8600 -1.8600 -1.8600 -1.1153 -1.1153 -1.1135 -1.1135 -0.2047 -0.2047 -0.1876 -0.1876 0.7832 0.7832 0.8396 0.8396 1.1441 1.1441 1.2130 1.2130 1.4922 1.4922 1.5135 1.5135 1.9132 1.9132 1.9278 1.9278 5.6291 5.6291 5.6923 5.6923 6.6414 6.6414 6.6525 6.6525 7.9255 7.9255 7.9535 7.9535 8.4681 8.4681 8.4688 8.4688 9.4279 9.4279 9.4335 9.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2314-0.3639 ( 12608 PWs) bands (ev): -24.1004 -24.1004 -24.1004 -24.1004 -23.6688 -23.6688 -23.6688 -23.6688 -22.7957 -22.7957 -22.7957 -22.7957 -22.5280 -22.5280 -22.5280 -22.5280 -11.7376 -11.7376 -11.7375 -11.7375 -10.6601 -10.6601 -10.6599 -10.6599 -9.0162 -9.0162 -9.0161 -9.0161 -7.8889 -7.8889 -7.8881 -7.8881 -6.4601 -6.4601 -6.4580 -6.4580 -6.2571 -6.2571 -6.2543 -6.2543 -5.7045 -5.7045 -5.6996 -5.6996 -4.9671 -4.9671 -4.9668 -4.9668 -4.2736 -4.2736 -4.2708 -4.2708 -3.0091 -3.0091 -3.0090 -3.0090 -2.7890 -2.7890 -2.7867 -2.7867 -2.7064 -2.7064 -2.7060 -2.7060 -2.4106 -2.4106 -2.4069 -2.4069 -1.9879 -1.9879 -1.9805 -1.9805 -1.8545 -1.8545 -1.8517 -1.8517 -1.1444 -1.1444 -1.1297 -1.1297 -0.1983 -0.1983 -0.1708 -0.1708 0.7717 0.7717 0.8133 0.8133 1.2297 1.2297 1.2753 1.2753 1.4867 1.4867 1.5176 1.5176 1.8932 1.8932 1.9923 1.9923 5.5844 5.5844 5.5975 5.5975 6.5962 6.5962 6.6114 6.6114 7.9312 7.9312 7.9460 7.9460 8.5702 8.5702 8.5783 8.5783 9.6934 9.6934 9.6955 9.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4627 0.2476 ( 12624 PWs) bands (ev): -24.0992 -24.0992 -24.0992 -24.0992 -23.6699 -23.6699 -23.6699 -23.6699 -22.7975 -22.7975 -22.7975 -22.7975 -22.5263 -22.5263 -22.5263 -22.5263 -11.7558 -11.7558 -11.7558 -11.7558 -10.6420 -10.6420 -10.6420 -10.6420 -8.9860 -8.9860 -8.9860 -8.9860 -7.9173 -7.9173 -7.9173 -7.9173 -6.4896 -6.4896 -6.4896 -6.4896 -6.2267 -6.2267 -6.2267 -6.2267 -5.7113 -5.7113 -5.7113 -5.7113 -4.9307 -4.9307 -4.9307 -4.9307 -4.2821 -4.2821 -4.2821 -4.2821 -2.9862 -2.9862 -2.9862 -2.9862 -2.8002 -2.8002 -2.8002 -2.8002 -2.6722 -2.6722 -2.6722 -2.6722 -2.4398 -2.4398 -2.4398 -2.4398 -2.0087 -2.0087 -2.0087 -2.0087 -1.8808 -1.8808 -1.8808 -1.8808 -1.1221 -1.1221 -1.1221 -1.1221 -0.1769 -0.1769 -0.1769 -0.1769 0.7272 0.7272 0.7272 0.7272 1.1920 1.1920 1.1920 1.1920 1.5697 1.5697 1.5697 1.5697 1.9597 1.9597 1.9597 1.9597 5.5395 5.5395 5.5395 5.5395 6.6768 6.6768 6.6768 6.6768 8.1122 8.1122 8.1122 8.1122 8.5958 8.5958 8.5958 8.5958 9.7105 9.7105 9.7105 9.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4627 0.4877 ( 12656 PWs) bands (ev): -24.0991 -24.0991 -24.0991 -24.0991 -23.6702 -23.6702 -23.6702 -23.6702 -22.7970 -22.7970 -22.7970 -22.7970 -22.5267 -22.5267 -22.5267 -22.5267 -11.7562 -11.7562 -11.7561 -11.7561 -10.6416 -10.6416 -10.6415 -10.6415 -8.9876 -8.9876 -8.9873 -8.9873 -7.9173 -7.9173 -7.9161 -7.9161 -6.4596 -6.4596 -6.4575 -6.4575 -6.2519 -6.2519 -6.2514 -6.2514 -5.7089 -5.7089 -5.7042 -5.7042 -4.9564 -4.9564 -4.9555 -4.9555 -4.2929 -4.2929 -4.2871 -4.2871 -3.0151 -3.0151 -3.0130 -3.0130 -2.7949 -2.7949 -2.7939 -2.7939 -2.6469 -2.6469 -2.6467 -2.6467 -2.4063 -2.4063 -2.4012 -2.4012 -2.0019 -2.0019 -1.9937 -1.9937 -1.8825 -1.8825 -1.8816 -1.8816 -1.1036 -1.1036 -1.1024 -1.1024 -0.1826 -0.1826 -0.1690 -0.1690 0.6927 0.6927 0.7688 0.7688 1.1445 1.1445 1.2186 1.2186 1.4467 1.4467 1.5240 1.5240 1.9272 1.9272 1.9576 1.9576 5.5715 5.5715 5.6552 5.6552 6.7090 6.7090 6.7157 6.7157 8.0948 8.0948 8.1269 8.1269 8.6079 8.6079 8.6163 8.6163 9.6492 9.6492 9.6612 9.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5733 ev ! total energy = -572.65895991 Ry Harris-Foulkes estimate = -572.65895991 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -393.46917784 Ry hartree contribution = 242.92388405 Ry xc contribution = -157.53528317 Ry ewald contribution = -264.57838296 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CIF2.save init_run : 4.19s CPU 4.37s WALL ( 1 calls) electrons : 129.24s CPU 130.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.76s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 111.72s CPU 112.84s WALL ( 10 calls) sum_band : 16.48s CPU 16.69s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 0.92s CPU 0.96s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 441 calls) cegterg : 109.20s CPU 110.18s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.33s WALL ( 210 calls) addusdens : 0.65s CPU 0.66s WALL ( 10 calls) Called by *egterg: h_psi : 75.22s CPU 76.23s WALL ( 896 calls) s_psi : 5.40s CPU 5.47s WALL ( 896 calls) g_psi : 0.12s CPU 0.09s WALL ( 665 calls) cdiaghg : 20.80s CPU 20.92s WALL ( 854 calls) cegterg:over : 4.26s CPU 4.21s WALL ( 665 calls) cegterg:upda : 2.87s CPU 2.81s WALL ( 665 calls) cegterg:last : 1.16s CPU 1.19s WALL ( 210 calls) cdiaghg:chol : 0.90s CPU 0.97s WALL ( 854 calls) cdiaghg:inve : 0.69s CPU 0.70s WALL ( 854 calls) cdiaghg:para : 1.43s CPU 1.44s WALL ( 1708 calls) Called by h_psi: h_psi:vloc : 65.49s CPU 66.41s WALL ( 896 calls) h_psi:vnl : 9.58s CPU 9.66s WALL ( 896 calls) add_vuspsi : 4.67s CPU 4.73s WALL ( 896 calls) General routines calbec : 6.78s CPU 6.71s WALL ( 1106 calls) fft : 0.22s CPU 0.21s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 73.94s CPU 75.10s WALL ( 323424 calls) interpolate : 0.08s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 40.08s CPU 40.28s WALL ( 323808 calls) PWSCF : 2m21.10s CPU 2m25.53s WALL This run was terminated on: 6: 7:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=