Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:20 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 69 29 8 8441 2273 332 Max 70 30 9 8450 2308 342 Sum 5013 2103 585 608049 165243 24307 bravais-lattice index = 14 lattice parameter (alat) = 7.4372 a.u. unit-cell volume = 2229.2123 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 639.0000 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)= 7.437206 celldm(2)= 1.782879 celldm(3)= 3.039486 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 1.782879 0.000000 ) a(3) = ( 0.000000 0.000000 3.039486 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.560890 -0.000000 ) b(3) = ( 0.000000 0.000000 0.329003 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8914397 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5197429 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8914397 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5197429 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8914397 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5197429 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8914397 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5197429 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1096677), wk = 0.0370370 k( 3) = ( 0.0000000 0.1869635 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1869635 0.1096677), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1096677), wk = 0.0740741 k( 7) = ( 0.1666667 0.1869635 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1869635 0.1096677), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1096677), wk = 0.0740741 k( 11) = ( 0.3333333 0.1869635 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1869635 0.1096677), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1096677), wk = 0.0370370 k( 15) = ( -0.5000000 0.1869635 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1869635 0.1096677), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 608049 G-vectors FFT dimensions: ( 60, 108, 192) Smooth grid: 165243 G-vectors FFT dimensions: ( 40, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 616, 140) NL pseudopotentials 1.86 Mb ( 308, 396) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 8448) G-vector shells 0.03 Mb ( 4259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.26 Mb ( 616, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.69 Mb ( 396, 2, 140) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms starting charge 115.96705, renormalised to 116.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 7.6 total cpu time spent up to now is 43.0 secs total energy = -868.30533118 Ry Harris-Foulkes estimate = -868.50347742 Ry estimated scf accuracy < 0.35052575 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 59.8 secs total energy = -868.38910916 Ry Harris-Foulkes estimate = -868.43036100 Ry estimated scf accuracy < 0.07689154 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-05, avg # of iterations = 4.9 total cpu time spent up to now is 76.3 secs total energy = -868.40651278 Ry Harris-Foulkes estimate = -868.40810027 Ry estimated scf accuracy < 0.00454378 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 7.1 total cpu time spent up to now is 98.1 secs total energy = -868.40774272 Ry Harris-Foulkes estimate = -868.40823564 Ry estimated scf accuracy < 0.00123060 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.6 total cpu time spent up to now is 113.5 secs total energy = -868.40801685 Ry Harris-Foulkes estimate = -868.40801721 Ry estimated scf accuracy < 0.00001268 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.9 total cpu time spent up to now is 131.8 secs total energy = -868.40802547 Ry Harris-Foulkes estimate = -868.40802580 Ry estimated scf accuracy < 0.00000274 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 146.0 secs total energy = -868.40802618 Ry Harris-Foulkes estimate = -868.40802609 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 163.3 secs total energy = -868.40802622 Ry Harris-Foulkes estimate = -868.40802622 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 179.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20687 PWs) bands (ev): -47.2251 -47.2251 -47.2251 -47.2251 -47.2246 -47.2246 -47.2246 -47.2246 -19.2720 -19.2720 -19.2717 -19.2717 -19.2661 -19.2661 -19.2655 -19.2655 -19.0983 -19.0983 -19.0979 -19.0979 -19.0922 -19.0922 -19.0912 -19.0912 -19.0885 -19.0885 -19.0884 -19.0884 -19.0822 -19.0822 -19.0821 -19.0821 -11.2577 -11.2577 -11.0353 -11.0353 -10.9649 -10.9649 -10.8187 -10.8187 -10.7510 -10.7510 -10.7328 -10.7328 -10.6988 -10.6988 -10.6157 -10.6157 -4.5536 -4.5536 -4.5489 -4.5489 -4.4488 -4.4488 -4.4271 -4.4271 -3.9339 -3.9339 -3.9280 -3.9280 -3.7842 -3.7842 -3.7697 -3.7697 -3.7395 -3.7395 -3.7302 -3.7302 -1.1140 -1.1140 -0.9228 -0.9228 -0.3672 -0.3672 -0.0072 -0.0072 0.0656 0.0656 0.4166 0.4166 0.7122 0.7122 0.7508 0.7508 0.7941 0.7941 1.0285 1.0285 1.0522 1.0522 1.3379 1.3379 1.3394 1.3394 1.4132 1.4132 1.4309 1.4309 1.4696 1.4696 1.5059 1.5059 1.6127 1.6127 1.7247 1.7247 1.7802 1.7802 1.9063 1.9063 1.9862 1.9862 2.0098 2.0098 2.1076 2.1076 5.7076 5.7076 6.7237 6.7237 8.4550 8.4550 8.8435 8.8435 9.0110 9.0110 9.1618 9.1618 9.7716 9.7716 10.1015 10.1015 10.3897 10.3897 10.4316 10.4316 10.6027 10.6027 10.8214 10.8214 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1097 ( 20633 PWs) bands (ev): -47.2251 -47.2251 -47.2251 -47.2251 -47.2246 -47.2246 -47.2246 -47.2246 -19.2719 -19.2719 -19.2718 -19.2718 -19.2659 -19.2659 -19.2656 -19.2656 -19.0981 -19.0981 -19.0980 -19.0980 -19.0919 -19.0919 -19.0914 -19.0914 -19.0885 -19.0885 -19.0884 -19.0884 -19.0821 -19.0821 -19.0821 -19.0821 -11.2246 -11.2246 -11.1340 -11.1340 -10.8645 -10.8645 -10.8099 -10.8099 -10.7755 -10.7755 -10.7644 -10.7644 -10.6698 -10.6698 -10.6322 -10.6322 -4.5522 -4.5522 -4.5498 -4.5498 -4.4436 -4.4436 -4.4327 -4.4327 -3.9322 -3.9322 -3.9293 -3.9293 -3.7793 -3.7793 -3.7718 -3.7718 -3.7391 -3.7391 -3.7346 -3.7346 -1.0664 -1.0664 -0.9696 -0.9696 -0.2447 -0.2447 -0.0497 -0.0497 -0.0161 -0.0161 0.1697 0.1697 0.8212 0.8212 0.8274 0.8274 0.9111 0.9111 0.9486 0.9486 1.1443 1.1443 1.3270 1.3270 1.4027 1.4027 1.4506 1.4506 1.4658 1.4658 1.4980 1.4980 1.5674 1.5674 1.6006 1.6006 1.6943 1.6943 1.7531 1.7531 1.8147 1.8147 1.9297 1.9297 1.9986 1.9986 2.0177 2.0177 5.9587 5.9587 6.4603 6.4603 8.5172 8.5172 8.7317 8.7317 9.1373 9.1373 9.1937 9.1937 9.8132 9.8132 10.2077 10.2077 10.3276 10.3276 10.3425 10.3425 10.4843 10.4843 10.6270 10.6270 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1870-0.0000 ( 20680 PWs) bands (ev): -47.2250 -47.2250 -47.2250 -47.2250 -47.2247 -47.2247 -47.2247 -47.2247 -19.2704 -19.2704 -19.2701 -19.2701 -19.2675 -19.2675 -19.2671 -19.2671 -19.0963 -19.0963 -19.0958 -19.0958 -19.0929 -19.0929 -19.0923 -19.0923 -19.0877 -19.0877 -19.0875 -19.0875 -19.0844 -19.0844 -19.0842 -19.0842 -11.1789 -11.1789 -11.0390 -11.0390 -10.9118 -10.9118 -10.8656 -10.8656 -10.7941 -10.7941 -10.7652 -10.7652 -10.6998 -10.6998 -10.6404 -10.6404 -4.5503 -4.5503 -4.5481 -4.5481 -4.4416 -4.4416 -4.4306 -4.4306 -3.9286 -3.9286 -3.9256 -3.9256 -3.7785 -3.7785 -3.7702 -3.7702 -3.7381 -3.7381 -3.7344 -3.7344 -0.9595 -0.9595 -0.8464 -0.8464 -0.2085 -0.2085 0.0850 0.0850 0.2274 0.2274 0.3467 0.3467 0.7097 0.7097 0.7904 0.7904 0.8042 0.8042 0.8888 0.8888 0.9992 0.9992 1.0146 1.0146 1.2147 1.2147 1.2512 1.2512 1.3799 1.3799 1.4542 1.4542 1.5143 1.5143 1.6321 1.6321 1.7056 1.7056 1.7303 1.7303 1.9313 1.9313 1.9538 1.9538 1.9665 1.9665 2.1209 2.1209 6.2274 6.2274 6.7109 6.7109 8.5582 8.5582 8.5781 8.5781 8.7705 8.7705 9.1675 9.1675 9.3339 9.3340 9.6936 9.6936 10.4051 10.4051 10.6161 10.6161 10.6296 10.6296 11.0040 11.0040 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1870 0.1097 ( 20669 PWs) bands (ev): -47.2250 -47.2250 -47.2250 -47.2250 -47.2247 -47.2247 -47.2247 -47.2247 -19.2704 -19.2704 -19.2702 -19.2702 -19.2674 -19.2674 -19.2672 -19.2672 -19.0962 -19.0962 -19.0959 -19.0959 -19.0927 -19.0927 -19.0924 -19.0924 -19.0876 -19.0876 -19.0875 -19.0875 -19.0843 -19.0843 -19.0842 -19.0842 -11.1529 -11.1529 -11.0871 -11.0871 -10.9029 -10.9029 -10.8602 -10.8602 -10.7944 -10.7944 -10.7279 -10.7279 -10.7097 -10.7097 -10.6596 -10.6596 -4.5499 -4.5499 -4.5488 -4.5488 -4.4391 -4.4391 -4.4336 -4.4336 -3.9280 -3.9280 -3.9265 -3.9265 -3.7774 -3.7774 -3.7732 -3.7732 -3.7364 -3.7364 -3.7338 -3.7338 -0.9188 -0.9188 -0.8580 -0.8580 -0.1548 -0.1548 -0.0126 -0.0126 0.1916 0.1916 0.2566 0.2566 0.7057 0.7057 0.7728 0.7728 0.8846 0.8846 0.9117 0.9117 0.9708 0.9708 1.0031 1.0031 1.3186 1.3186 1.3949 1.3949 1.4306 1.4306 1.4841 1.4841 1.5566 1.5566 1.5887 1.5887 1.6268 1.6268 1.7809 1.7809 1.8542 1.8542 1.9357 1.9357 1.9590 1.9590 2.0005 2.0005 6.3809 6.3809 6.6309 6.6309 8.4579 8.4579 8.5128 8.5128 8.8421 8.8421 9.0721 9.0721 9.4919 9.4919 9.6303 9.6303 10.3996 10.3996 10.5541 10.5541 10.7042 10.7042 10.8309 10.8309 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 20655 PWs) bands (ev): -47.2250 -47.2250 -47.2250 -47.2250 -47.2245 -47.2245 -47.2245 -47.2245 -19.2724 -19.2724 -19.2721 -19.2721 -19.2672 -19.2672 -19.2667 -19.2667 -19.0975 -19.0975 -19.0969 -19.0969 -19.0938 -19.0938 -19.0929 -19.0929 -19.0907 -19.0907 -19.0903 -19.0903 -19.0830 -19.0830 -19.0828 -19.0828 -11.1870 -11.1870 -10.9840 -10.9840 -10.9269 -10.9269 -10.7948 -10.7948 -10.7357 -10.7357 -10.7269 -10.7269 -10.6973 -10.6973 -10.6173 -10.6173 -4.5068 -4.5068 -4.5018 -4.5018 -4.4531 -4.4531 -4.4348 -4.4348 -3.8782 -3.8782 -3.8698 -3.8698 -3.7980 -3.7980 -3.7895 -3.7895 -3.7411 -3.7411 -3.7317 -3.7317 -1.0537 -1.0537 -0.9765 -0.9765 -0.2221 -0.2221 0.0375 0.0375 0.0886 0.0886 0.3561 0.3561 0.3881 0.3881 0.4234 0.4234 0.5573 0.5573 0.8235 0.8235 1.0916 1.0916 1.1102 1.1102 1.1283 1.1283 1.1843 1.1843 1.4227 1.4227 1.4313 1.4313 1.4616 1.4616 1.7006 1.7006 1.7134 1.7134 1.7512 1.7512 1.7826 1.7826 1.8497 1.8497 1.9014 1.9014 1.9964 1.9964 6.2712 6.2712 6.8861 6.8861 8.7100 8.7100 9.1725 9.1725 9.3920 9.3920 9.5902 9.5902 9.6988 9.6988 10.2079 10.2079 10.2801 10.2801 10.4069 10.4069 10.9196 10.9196 11.0033 11.0033 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1097 ( 20652 PWs) bands (ev): -47.2250 -47.2250 -47.2250 -47.2250 -47.2245 -47.2245 -47.2245 -47.2245 -19.2724 -19.2724 -19.2721 -19.2721 -19.2671 -19.2671 -19.2668 -19.2668 -19.0974 -19.0974 -19.0970 -19.0970 -19.0937 -19.0937 -19.0930 -19.0930 -19.0907 -19.0907 -19.0903 -19.0903 -19.0829 -19.0829 -19.0829 -19.0829 -11.1569 -11.1569 -11.0746 -11.0746 -10.8378 -10.8378 -10.7889 -10.7889 -10.7568 -10.7568 -10.7505 -10.7505 -10.6703 -10.6703 -10.6341 -10.6341 -4.5070 -4.5070 -4.5016 -4.5016 -4.4491 -4.4491 -4.4388 -4.4388 -3.8778 -3.8778 -3.8697 -3.8697 -3.7971 -3.7971 -3.7886 -3.7886 -3.7400 -3.7400 -3.7352 -3.7352 -1.0351 -1.0351 -0.9964 -0.9964 -0.1475 -0.1475 0.0256 0.0256 0.0427 0.0427 0.0785 0.0785 0.5107 0.5107 0.5992 0.5992 0.6982 0.6982 0.8537 0.8537 0.9738 0.9738 1.0006 1.0006 1.1688 1.1688 1.2283 1.2283 1.3039 1.3039 1.4157 1.4157 1.4874 1.4874 1.6156 1.6156 1.7055 1.7055 1.7481 1.7481 1.8217 1.8217 1.8654 1.8654 1.9358 1.9358 2.0478 2.0478 6.4159 6.4159 6.7226 6.7226 8.6949 8.6949 8.8388 8.8388 9.6297 9.6297 9.7808 9.7808 9.9622 9.9622 10.1399 10.1399 10.3580 10.3580 10.4605 10.4606 10.5911 10.5911 10.7236 10.7236 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1870-0.0000 ( 20637 PWs) bands (ev): -47.2249 -47.2249 -47.2249 -47.2249 -47.2246 -47.2246 -47.2246 -47.2246 -19.2711 -19.2711 -19.2708 -19.2708 -19.2683 -19.2683 -19.2680 -19.2680 -19.0963 -19.0963 -19.0958 -19.0958 -19.0934 -19.0934 -19.0928 -19.0928 -19.0898 -19.0898 -19.0893 -19.0893 -19.0854 -19.0854 -19.0851 -19.0851 -11.1142 -11.1142 -10.9833 -10.9833 -10.8786 -10.8786 -10.8455 -10.8455 -10.7713 -10.7713 -10.7548 -10.7548 -10.6970 -10.6970 -10.6414 -10.6414 -4.5066 -4.5066 -4.5041 -4.5041 -4.4476 -4.4476 -4.4380 -4.4380 -3.8757 -3.8757 -3.8716 -3.8716 -3.7960 -3.7960 -3.7883 -3.7883 -3.7392 -3.7392 -3.7349 -3.7349 -0.9334 -0.9334 -0.8822 -0.8822 -0.1436 -0.1436 0.1422 0.1422 0.2482 0.2482 0.3205 0.3205 0.4227 0.4227 0.5011 0.5011 0.6410 0.6410 0.7162 0.7162 0.9888 0.9888 1.0226 1.0226 1.1515 1.1515 1.2000 1.2000 1.2521 1.2521 1.3861 1.3861 1.4225 1.4225 1.4902 1.4902 1.5512 1.5512 1.6004 1.6004 1.6983 1.6983 1.7663 1.7663 2.0204 2.0204 2.0615 2.0615 6.6292 6.6292 6.9078 6.9078 8.9004 8.9004 9.1130 9.1130 9.2702 9.2702 9.4785 9.4785 9.7386 9.7386 9.7952 9.7952 10.5065 10.5065 10.6114 10.6115 10.6599 10.6599 11.0901 11.0902 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1870 0.1097 ( 20642 PWs) bands (ev): -47.2249 -47.2249 -47.2249 -47.2249 -47.2246 -47.2246 -47.2246 -47.2246 -19.2711 -19.2711 -19.2709 -19.2709 -19.2682 -19.2682 -19.2681 -19.2681 -19.0963 -19.0963 -19.0959 -19.0959 -19.0934 -19.0934 -19.0928 -19.0928 -19.0898 -19.0898 -19.0894 -19.0894 -19.0853 -19.0853 -19.0852 -19.0852 -11.0903 -11.0903 -11.0293 -11.0293 -10.8716 -10.8716 -10.8349 -10.8349 -10.7775 -10.7775 -10.7199 -10.7199 -10.7039 -10.7039 -10.6588 -10.6588 -4.5066 -4.5066 -4.5039 -4.5039 -4.4458 -4.4458 -4.4404 -4.4404 -3.8756 -3.8756 -3.8716 -3.8716 -3.7955 -3.7955 -3.7901 -3.7901 -3.7376 -3.7376 -3.7352 -3.7352 -0.9219 -0.9219 -0.8963 -0.8963 -0.0816 -0.0816 0.0598 0.0598 0.2453 0.2453 0.2650 0.2650 0.5116 0.5116 0.5434 0.5434 0.7108 0.7108 0.7548 0.7548 0.8870 0.8870 0.9206 0.9206 1.1067 1.1067 1.2234 1.2234 1.2501 1.2501 1.2729 1.2729 1.4944 1.4944 1.5148 1.5148 1.5494 1.5494 1.6892 1.6892 1.7195 1.7195 1.8085 1.8085 1.9633 1.9633 2.0567 2.0567 6.7041 6.7041 6.8448 6.8448 8.8601 8.8601 8.9241 8.9241 9.3204 9.3204 9.4687 9.4687 9.8625 9.8625 9.9357 9.9357 10.4084 10.4084 10.5466 10.5466 10.7874 10.7874 11.0345 11.0345 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 20638 PWs) bands (ev): -47.2249 -47.2249 -47.2248 -47.2248 -47.2243 -47.2243 -47.2243 -47.2243 -19.2732 -19.2732 -19.2729 -19.2729 -19.2698 -19.2698 -19.2694 -19.2694 -19.0988 -19.0988 -19.0979 -19.0979 -19.0950 -19.0950 -19.0947 -19.0947 -19.0944 -19.0944 -19.0940 -19.0940 -19.0833 -19.0833 -19.0832 -19.0832 -11.0154 -11.0154 -10.8737 -10.8737 -10.8452 -10.8452 -10.7417 -10.7417 -10.7404 -10.7404 -10.7085 -10.7085 -10.6986 -10.6986 -10.6268 -10.6268 -4.4758 -4.4758 -4.4614 -4.4614 -4.4070 -4.4070 -4.4060 -4.4060 -3.8386 -3.8386 -3.8246 -3.8246 -3.7582 -3.7582 -3.7536 -3.7536 -3.7179 -3.7179 -3.7141 -3.7141 -1.1823 -1.1823 -0.9227 -0.9227 -0.2020 -0.2020 -0.0798 -0.0798 -0.0360 -0.0360 -0.0283 -0.0283 0.2209 0.2209 0.2497 0.2497 0.2680 0.2680 0.4771 0.4771 0.7187 0.7187 0.8023 0.8023 0.8670 0.8670 0.9125 0.9125 1.0012 1.0012 1.4569 1.4569 1.4900 1.4900 1.6158 1.6158 1.6422 1.6422 1.7265 1.7265 1.7711 1.7711 1.8724 1.8724 1.9060 1.9060 1.9675 1.9675 6.7527 6.7527 6.9897 6.9897 8.8517 8.8517 8.9356 8.9356 9.3069 9.3069 9.6510 9.6510 10.3858 10.3858 10.5143 10.5143 10.5853 10.5853 10.8623 10.8623 10.9205 10.9205 10.9503 10.9503 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1097 ( 20629 PWs) bands (ev): -47.2249 -47.2249 -47.2249 -47.2249 -47.2243 -47.2243 -47.2243 -47.2243 -19.2732 -19.2732 -19.2730 -19.2730 -19.2698 -19.2698 -19.2695 -19.2695 -19.0987 -19.0987 -19.0981 -19.0981 -19.0949 -19.0949 -19.0947 -19.0947 -19.0944 -19.0944 -19.0941 -19.0941 -19.0833 -19.0833 -19.0832 -19.0832 -10.9940 -10.9940 -10.9366 -10.9366 -10.7932 -10.7932 -10.7584 -10.7584 -10.7294 -10.7294 -10.7188 -10.7188 -10.6770 -10.6770 -10.6429 -10.6429 -4.4723 -4.4723 -4.4651 -4.4651 -4.4067 -4.4067 -4.4061 -4.4061 -3.8359 -3.8359 -3.8269 -3.8269 -3.7589 -3.7589 -3.7524 -3.7524 -3.7177 -3.7177 -3.7153 -3.7153 -1.1317 -1.1317 -1.0062 -1.0062 -0.2142 -0.2142 -0.1488 -0.1488 0.0336 0.0336 0.0626 0.0626 0.2144 0.2144 0.3108 0.3108 0.3326 0.3326 0.4149 0.4149 0.6361 0.6361 0.7070 0.7070 0.8588 0.8588 0.9023 0.9023 1.1822 1.1822 1.4144 1.4144 1.4341 1.4341 1.4692 1.4692 1.7100 1.7100 1.7199 1.7199 1.8247 1.8247 1.8716 1.8716 1.9144 1.9144 2.0039 2.0039 6.8112 6.8112 6.9293 6.9293 8.7721 8.7721 8.8040 8.8040 9.7498 9.7498 9.7710 9.7710 10.1151 10.1151 10.4069 10.4069 10.6318 10.6318 10.6967 10.6968 10.8677 10.8678 10.8973 10.8973 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1870-0.0000 ( 20644 PWs) bands (ev): -47.2247 -47.2247 -47.2247 -47.2247 -47.2245 -47.2245 -47.2245 -47.2245 -19.2724 -19.2724 -19.2722 -19.2722 -19.2705 -19.2705 -19.2701 -19.2701 -19.0987 -19.0987 -19.0982 -19.0982 -19.0958 -19.0958 -19.0954 -19.0954 -19.0912 -19.0912 -19.0910 -19.0910 -19.0858 -19.0858 -19.0856 -19.0856 -10.9592 -10.9592 -10.8555 -10.8555 -10.8069 -10.8069 -10.8044 -10.8044 -10.7467 -10.7467 -10.7260 -10.7260 -10.7047 -10.7047 -10.6556 -10.6556 -4.4722 -4.4722 -4.4640 -4.4640 -4.4126 -4.4126 -4.4118 -4.4118 -3.8368 -3.8368 -3.8267 -3.8267 -3.7642 -3.7642 -3.7604 -3.7604 -3.7180 -3.7180 -3.7162 -3.7162 -1.0751 -1.0751 -0.9308 -0.9308 -0.1189 -0.1189 -0.0969 -0.0969 0.0669 0.0669 0.1299 0.1299 0.2470 0.2470 0.2821 0.2821 0.3564 0.3564 0.4452 0.4452 0.7138 0.7138 0.7346 0.7346 0.9532 0.9532 1.0180 1.0180 1.2415 1.2415 1.2500 1.2500 1.3706 1.3706 1.4113 1.4113 1.4642 1.4642 1.5830 1.5830 1.5927 1.5927 1.7130 1.7130 1.8839 1.8839 2.0108 2.0108 6.9328 6.9328 7.0460 7.0460 9.1552 9.1552 9.1922 9.1922 9.7654 9.7654 10.0744 10.0744 10.1213 10.1213 10.2174 10.2174 10.3945 10.3945 10.6820 10.6820 10.7963 10.7963 10.8604 10.8604 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1870 0.1097 ( 20617 PWs) bands (ev): -47.2247 -47.2247 -47.2247 -47.2247 -47.2245 -47.2245 -47.2245 -47.2245 -19.2724 -19.2724 -19.2722 -19.2722 -19.2704 -19.2704 -19.2702 -19.2702 -19.0986 -19.0986 -19.0983 -19.0983 -19.0956 -19.0956 -19.0955 -19.0955 -19.0912 -19.0912 -19.0910 -19.0910 -19.0857 -19.0857 -19.0856 -19.0856 -10.9419 -10.9419 -10.8963 -10.8963 -10.8028 -10.8028 -10.7828 -10.7828 -10.7513 -10.7513 -10.7204 -10.7204 -10.6958 -10.6958 -10.6676 -10.6676 -4.4701 -4.4701 -4.4660 -4.4660 -4.4126 -4.4126 -4.4122 -4.4122 -3.8346 -3.8346 -3.8286 -3.8286 -3.7646 -3.7646 -3.7606 -3.7606 -3.7174 -3.7174 -3.7163 -3.7163 -1.0436 -1.0436 -0.9722 -0.9722 -0.1137 -0.1137 -0.0851 -0.0851 0.0126 0.0126 0.1007 0.1007 0.2690 0.2690 0.3041 0.3041 0.4356 0.4356 0.5829 0.5829 0.6083 0.6083 0.7395 0.7395 0.8850 0.8850 0.9436 0.9436 1.2045 1.2045 1.2819 1.2819 1.3371 1.3371 1.3848 1.3848 1.5425 1.5425 1.5971 1.5971 1.6715 1.6715 1.7027 1.7027 1.8778 1.8778 1.9809 1.9809 6.9561 6.9561 7.0122 7.0122 9.1488 9.1488 9.2019 9.2019 9.7868 9.7868 9.9305 9.9305 10.2658 10.2658 10.3260 10.3260 10.3831 10.3831 10.5885 10.5885 10.7755 10.7755 10.8513 10.8513 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 20672 PWs) bands (ev): -47.2248 -47.2248 -47.2248 -47.2248 -47.2243 -47.2243 -47.2242 -47.2242 -19.2735 -19.2735 -19.2734 -19.2734 -19.2715 -19.2715 -19.2711 -19.2711 -19.1009 -19.1009 -19.1003 -19.1003 -19.0967 -19.0967 -19.0966 -19.0966 -19.0936 -19.0936 -19.0936 -19.0936 -19.0833 -19.0833 -19.0831 -19.0831 -10.8573 -10.8573 -10.8190 -10.8190 -10.8110 -10.8110 -10.7976 -10.7976 -10.7051 -10.7051 -10.7045 -10.7045 -10.7001 -10.7001 -10.6403 -10.6403 -4.4934 -4.4934 -4.4741 -4.4741 -4.3638 -4.3638 -4.3606 -4.3606 -3.8555 -3.8555 -3.8362 -3.8362 -3.7344 -3.7344 -3.7302 -3.7302 -3.6621 -3.6621 -3.6546 -3.6546 -1.3191 -1.3191 -0.8632 -0.8632 -0.3778 -0.3778 -0.2236 -0.2236 -0.2074 -0.2074 -0.1725 -0.1725 -0.1002 -0.1002 0.1876 0.1876 0.4271 0.4271 0.5552 0.5552 0.5821 0.5821 0.6178 0.6178 0.7411 0.7411 0.9678 0.9678 1.1556 1.1556 1.1945 1.1945 1.2959 1.2959 1.4444 1.4444 1.7186 1.7186 1.7254 1.7254 1.7657 1.7657 1.9265 1.9265 1.9599 1.9599 2.0438 2.0438 6.5096 6.5096 7.0532 7.0532 8.8962 8.8962 9.1810 9.1810 9.3273 9.3273 9.6296 9.6296 9.7991 9.7991 10.1774 10.1774 10.7834 10.7834 10.8675 10.8675 10.9034 10.9034 11.2557 11.2557 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1097 ( 20636 PWs) bands (ev): -47.2248 -47.2248 -47.2248 -47.2248 -47.2243 -47.2243 -47.2243 -47.2243 -19.2735 -19.2735 -19.2734 -19.2734 -19.2713 -19.2713 -19.2711 -19.2711 -19.1007 -19.1007 -19.1004 -19.1004 -19.0967 -19.0967 -19.0966 -19.0966 -19.0936 -19.0936 -19.0935 -19.0935 -19.0832 -19.0832 -19.0831 -19.0831 -10.8460 -10.8460 -10.8181 -10.8181 -10.8168 -10.8168 -10.8127 -10.8127 -10.7049 -10.7049 -10.7046 -10.7046 -10.6802 -10.6802 -10.6518 -10.6518 -4.4884 -4.4884 -4.4787 -4.4787 -4.3630 -4.3630 -4.3614 -4.3614 -3.8505 -3.8505 -3.8408 -3.8408 -3.7337 -3.7337 -3.7316 -3.7316 -3.6603 -3.6603 -3.6565 -3.6565 -1.2379 -1.2379 -1.0259 -1.0259 -0.3351 -0.3351 -0.2337 -0.2337 -0.1490 -0.1490 -0.0907 -0.0907 -0.0615 -0.0615 0.0413 0.0413 0.4380 0.4380 0.5413 0.5413 0.6123 0.6123 0.6267 0.6267 0.6890 0.6890 0.8658 0.8658 1.1836 1.1836 1.3508 1.3508 1.3824 1.3824 1.5340 1.5340 1.6378 1.6378 1.7113 1.7113 1.7395 1.7395 1.8991 1.8991 1.9420 1.9420 1.9630 1.9630 6.6488 6.6488 6.9207 6.9207 9.0658 9.0658 9.3836 9.3836 9.4311 9.4311 9.4940 9.4940 9.7339 9.7339 9.8790 9.8790 10.5509 10.5509 10.6837 10.6837 11.0376 11.0376 11.1766 11.1767 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1870 0.0000 ( 20642 PWs) bands (ev): -47.2247 -47.2247 -47.2246 -47.2246 -47.2244 -47.2244 -47.2244 -47.2244 -19.2729 -19.2729 -19.2728 -19.2728 -19.2719 -19.2719 -19.2715 -19.2715 -19.1003 -19.1003 -19.0997 -19.0997 -19.0981 -19.0981 -19.0978 -19.0978 -19.0907 -19.0907 -19.0906 -19.0906 -19.0856 -19.0856 -19.0854 -19.0854 -10.8192 -10.8192 -10.7963 -10.7963 -10.7911 -10.7911 -10.7596 -10.7596 -10.7406 -10.7406 -10.7267 -10.7267 -10.7258 -10.7258 -10.6809 -10.6809 -4.4882 -4.4882 -4.4785 -4.4785 -4.3698 -4.3698 -4.3682 -4.3682 -3.8515 -3.8515 -3.8422 -3.8422 -3.7376 -3.7376 -3.7351 -3.7351 -3.6681 -3.6681 -3.6641 -3.6641 -1.2069 -1.2069 -0.9664 -0.9664 -0.3122 -0.3122 -0.2789 -0.2789 -0.1403 -0.1403 -0.1153 -0.1153 0.1201 0.1201 0.3003 0.3003 0.4522 0.4522 0.5030 0.5030 0.6284 0.6284 0.7162 0.7162 0.8148 0.8148 0.9087 0.9087 1.1024 1.1024 1.2366 1.2366 1.3672 1.3672 1.4124 1.4124 1.4744 1.4744 1.6475 1.6475 1.6824 1.6824 1.7219 1.7219 1.7592 1.7592 1.9670 1.9670 6.7960 6.7960 7.0546 7.0546 9.0528 9.0528 9.4191 9.4191 9.7292 9.7292 9.9439 9.9439 10.0017 10.0017 10.1170 10.1170 10.3678 10.3678 10.5436 10.5436 11.0903 11.0903 11.1942 11.1943 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1870 0.1097 ( 20632 PWs) bands (ev): -47.2246 -47.2246 -47.2246 -47.2246 -47.2244 -47.2244 -47.2244 -47.2244 -19.2729 -19.2729 -19.2728 -19.2728 -19.2718 -19.2718 -19.2716 -19.2716 -19.1002 -19.1002 -19.0998 -19.0998 -19.0980 -19.0980 -19.0978 -19.0978 -19.0907 -19.0907 -19.0906 -19.0906 -19.0855 -19.0855 -19.0855 -19.0855 -10.8101 -10.8101 -10.7950 -10.7950 -10.7924 -10.7924 -10.7856 -10.7856 -10.7266 -10.7266 -10.7261 -10.7261 -10.7145 -10.7145 -10.6900 -10.6900 -4.4859 -4.4859 -4.4810 -4.4810 -4.3694 -4.3694 -4.3686 -4.3686 -3.8493 -3.8493 -3.8446 -3.8446 -3.7370 -3.7370 -3.7357 -3.7357 -3.6669 -3.6669 -3.6649 -3.6649 -1.1441 -1.1441 -1.0184 -1.0184 -0.2824 -0.2824 -0.2594 -0.2594 -0.2340 -0.2340 -0.1439 -0.1439 0.0824 0.0824 0.1541 0.1541 0.5694 0.5694 0.6058 0.6058 0.6905 0.6905 0.7599 0.7599 0.8075 0.8075 0.9070 0.9070 1.1977 1.1977 1.3053 1.3053 1.3471 1.3471 1.3841 1.3841 1.4204 1.4204 1.5447 1.5447 1.7109 1.7109 1.7329 1.7329 1.7582 1.7582 1.8798 1.8798 6.8773 6.8773 7.0082 7.0082 9.2280 9.2280 9.4618 9.4618 9.5936 9.5936 9.6723 9.6723 10.1588 10.1588 10.1772 10.1772 10.3922 10.3922 10.6505 10.6505 10.9626 10.9626 11.0150 11.0150 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9660 ev ! total energy = -868.40802622 Ry Harris-Foulkes estimate = -868.40802622 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -455.15479649 Ry hartree contribution = 278.87598142 Ry xc contribution = -192.17467797 Ry ewald contribution = -499.95453318 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na2CdCl4.save init_run : 5.50s CPU 5.77s WALL ( 1 calls) electrons : 166.18s CPU 170.26s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.12s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 142.87s CPU 143.95s WALL ( 10 calls) sum_band : 20.30s CPU 21.93s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.22s CPU 0.21s WALL ( 10 calls) newd : 2.75s CPU 4.24s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.38s WALL ( 336 calls) cegterg : 137.71s CPU 138.66s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.04s WALL ( 160 calls) addusdens : 1.96s CPU 3.39s WALL ( 10 calls) Called by *egterg: h_psi : 81.99s CPU 82.81s WALL ( 867 calls) s_psi : 7.69s CPU 7.78s WALL ( 867 calls) g_psi : 0.11s CPU 0.14s WALL ( 691 calls) cdiaghg : 32.81s CPU 32.90s WALL ( 835 calls) cegterg:over : 7.17s CPU 7.14s WALL ( 691 calls) cegterg:upda : 5.31s CPU 5.33s WALL ( 691 calls) cegterg:last : 1.90s CPU 1.90s WALL ( 160 calls) cdiaghg:chol : 1.47s CPU 1.44s WALL ( 835 calls) cdiaghg:inve : 1.11s CPU 1.18s WALL ( 835 calls) cdiaghg:para : 2.41s CPU 2.45s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 66.22s CPU 67.11s WALL ( 867 calls) h_psi:vnl : 15.47s CPU 15.43s WALL ( 867 calls) add_vuspsi : 7.61s CPU 7.63s WALL ( 867 calls) General routines calbec : 10.59s CPU 10.53s WALL ( 1027 calls) fft : 0.67s CPU 0.67s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 74.04s CPU 74.93s WALL ( 289256 calls) interpolate : 0.20s CPU 0.20s WALL ( 80 calls) Parallel routines fft_scatter : 48.36s CPU 48.90s WALL ( 289640 calls) PWSCF : 3m 2.70s CPU 3m11.37s WALL This run was terminated on: 6: 0:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=