Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 9:26 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 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 43 43 11 3597 3597 497 Max 44 44 12 3605 3605 506 Sum 3103 3103 847 259247 259247 36059 bravais-lattice index = 14 lattice parameter (alat) = 11.8675 a.u. unit-cell volume = 2682.8686 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.867479 celldm(2)= 1.000000 celldm(3)= 1.853503 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.853503 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539519 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Cr 14.00 51.99610 Cr( 1.00) Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion 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 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 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 0.1798396), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1798396), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1798396), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1798396), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1798396), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1798396), wk = 0.1250000 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 = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 259247 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.08 Mb ( 918, 220) NL pseudopotentials 3.08 Mb ( 459, 440) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3605) G-vector shells 0.01 Mb ( 1723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.33 Mb ( 918, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 2.95 Mb ( 440, 2, 220) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 183.98777, renormalised to 184.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 28.2 secs total energy = -1609.49981490 Ry Harris-Foulkes estimate = -1623.20476068 Ry estimated scf accuracy < 16.27096418 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 5.0 total cpu time spent up to now is 62.7 secs total energy = -1600.39601895 Ry Harris-Foulkes estimate = -1660.99218825 Ry estimated scf accuracy < 243.04957656 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 4.0 total cpu time spent up to now is 87.5 secs total energy = -1620.32741639 Ry Harris-Foulkes estimate = -1621.56738752 Ry estimated scf accuracy < 23.90978787 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 1.1 total cpu time spent up to now is 101.4 secs total energy = -1620.39897422 Ry Harris-Foulkes estimate = -1620.59963564 Ry estimated scf accuracy < 11.37421719 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.1 total cpu time spent up to now is 115.4 secs total energy = -1620.00887274 Ry Harris-Foulkes estimate = -1620.49666885 Ry estimated scf accuracy < 11.14274803 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 1.2 total cpu time spent up to now is 129.5 secs total energy = -1619.15362225 Ry Harris-Foulkes estimate = -1621.58408264 Ry estimated scf accuracy < 66.37937702 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.6 total cpu time spent up to now is 147.3 secs total energy = -1620.39945271 Ry Harris-Foulkes estimate = -1620.83478506 Ry estimated scf accuracy < 11.74702417 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 1.3 total cpu time spent up to now is 162.0 secs total energy = -1620.39997436 Ry Harris-Foulkes estimate = -1620.87447833 Ry estimated scf accuracy < 12.21892265 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 175.9 secs total energy = -1620.31486729 Ry Harris-Foulkes estimate = -1620.54835331 Ry estimated scf accuracy < 5.35838038 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 1.0 total cpu time spent up to now is 189.8 secs total energy = -1620.33509099 Ry Harris-Foulkes estimate = -1620.38955529 Ry estimated scf accuracy < 0.69876536 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 204.3 secs total energy = -1620.35859098 Ry Harris-Foulkes estimate = -1620.39298385 Ry estimated scf accuracy < 0.97755927 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 1.4 total cpu time spent up to now is 218.5 secs total energy = -1620.38249698 Ry Harris-Foulkes estimate = -1620.38417881 Ry estimated scf accuracy < 0.08029436 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 6.8 total cpu time spent up to now is 242.2 secs total energy = -1620.39518476 Ry Harris-Foulkes estimate = -1620.39543993 Ry estimated scf accuracy < 0.04465956 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 256.6 secs total energy = -1620.39529585 Ry Harris-Foulkes estimate = -1620.39561030 Ry estimated scf accuracy < 0.05116044 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 270.6 secs total energy = -1620.39502232 Ry Harris-Foulkes estimate = -1620.39555785 Ry estimated scf accuracy < 0.05389272 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 284.6 secs total energy = -1620.39443177 Ry Harris-Foulkes estimate = -1620.39569522 Ry estimated scf accuracy < 0.12000435 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 298.6 secs total energy = -1620.39457084 Ry Harris-Foulkes estimate = -1620.39509432 Ry estimated scf accuracy < 0.02504394 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 312.7 secs total energy = -1620.39464025 Ry Harris-Foulkes estimate = -1620.39475093 Ry estimated scf accuracy < 0.00425155 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 326.8 secs total energy = -1620.39467511 Ry Harris-Foulkes estimate = -1620.39469861 Ry estimated scf accuracy < 0.00055537 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.4 total cpu time spent up to now is 343.0 secs total energy = -1620.39469372 Ry Harris-Foulkes estimate = -1620.39469594 Ry estimated scf accuracy < 0.00001822 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 5.1 total cpu time spent up to now is 368.2 secs total energy = -1620.39470355 Ry Harris-Foulkes estimate = -1620.39470618 Ry estimated scf accuracy < 0.00006462 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 382.7 secs total energy = -1620.39470452 Ry Harris-Foulkes estimate = -1620.39470498 Ry estimated scf accuracy < 0.00000720 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.2 total cpu time spent up to now is 397.0 secs total energy = -1620.39470469 Ry Harris-Foulkes estimate = -1620.39470495 Ry estimated scf accuracy < 0.00000741 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 411.2 secs total energy = -1620.39470478 Ry Harris-Foulkes estimate = -1620.39470488 Ry estimated scf accuracy < 0.00000156 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-10, avg # of iterations = 2.1 total cpu time spent up to now is 426.2 secs total energy = -1620.39470483 Ry Harris-Foulkes estimate = -1620.39470486 Ry estimated scf accuracy < 0.00000058 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 444.3 secs total energy = -1620.39470474 Ry Harris-Foulkes estimate = -1620.39470499 Ry estimated scf accuracy < 0.00001800 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 458.7 secs total energy = -1620.39470486 Ry Harris-Foulkes estimate = -1620.39470488 Ry estimated scf accuracy < 0.00000028 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.3 total cpu time spent up to now is 473.0 secs total energy = -1620.39470485 Ry Harris-Foulkes estimate = -1620.39470489 Ry estimated scf accuracy < 0.00000141 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 487.3 secs total energy = -1620.39470487 Ry Harris-Foulkes estimate = -1620.39470487 Ry estimated scf accuracy < 0.00000005 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 503.3 secs total energy = -1620.39470487 Ry Harris-Foulkes estimate = -1620.39470487 Ry estimated scf accuracy < 0.00000004 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 517.5 secs total energy = -1620.39470487 Ry Harris-Foulkes estimate = -1620.39470487 Ry estimated scf accuracy < 0.00000008 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 531.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32379 PWs) bands (ev): -62.3241 -62.3241 -62.3231 -62.3231 -62.3219 -62.3219 -62.3190 -62.3190 -62.3000 -62.3000 -62.2966 -62.2966 -62.0800 -62.0800 -62.0790 -62.0790 -34.3940 -34.3940 -34.3935 -34.3935 -34.3895 -34.3895 -34.3887 -34.3887 -34.3651 -34.3651 -34.3646 -34.3646 -34.1604 -34.1604 -34.1604 -34.1604 -33.4433 -33.4433 -33.4427 -33.4427 -33.4349 -33.4349 -33.4344 -33.4344 -33.3960 -33.3960 -33.3955 -33.3955 -33.3898 -33.3898 -33.3894 -33.3894 -33.3860 -33.3860 -33.3850 -33.3850 -33.3800 -33.3800 -33.3789 -33.3789 -33.2128 -33.2128 -33.2128 -33.2128 -33.1378 -33.1378 -33.1377 -33.1377 -5.3794 -5.3794 -4.8749 -4.8749 -4.5351 -4.5351 -3.8020 -3.8020 -3.7012 -3.7012 -3.6978 -3.6978 -3.6972 -3.6972 -3.6938 -3.6938 -3.6669 -3.6669 -3.6619 -3.6619 -3.6612 -3.6612 -3.6561 -3.6561 3.0329 3.0329 3.6518 3.6518 4.0538 4.0538 4.1112 4.1112 4.1716 4.1716 4.2057 4.2057 4.2781 4.2781 4.4303 4.4303 4.4556 4.4556 4.5674 4.5674 4.6057 4.6057 4.6136 4.6136 4.7488 4.7488 5.0388 5.0388 5.1246 5.1246 5.4535 5.4535 5.5323 5.5323 5.5812 5.5812 5.6699 5.6699 5.6902 5.6902 5.7903 5.7903 5.9714 5.9714 6.0420 6.0420 6.1406 6.1406 6.2010 6.2010 6.3123 6.3123 6.3538 6.3538 6.4609 6.4609 6.4765 6.4765 6.5254 6.5254 6.5630 6.5630 7.7479 7.7479 7.9088 7.9088 7.9974 7.9974 8.4572 8.4572 8.4605 8.4605 8.5056 8.5056 8.6085 8.6085 8.6125 8.6125 8.6561 8.6561 8.8490 8.8490 8.8924 8.8924 8.9185 8.9185 8.9469 8.9469 8.9743 8.9743 8.9821 8.9821 9.0061 9.0061 9.0156 9.0156 9.1019 9.1019 9.2090 9.2090 9.2215 9.2215 9.2550 9.2550 9.3501 9.3501 9.3884 9.3884 9.4198 9.4198 9.4378 9.4378 9.5489 9.5489 9.5892 9.5892 9.6113 9.6113 9.6766 9.6766 9.7095 9.7095 10.1236 10.1236 10.4009 10.4009 10.4071 10.4071 10.6050 10.6050 10.6160 10.6160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.2852 0.2852 0.1373 0.1373 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1798 ( 32372 PWs) bands (ev): -62.3235 -62.3235 -62.3226 -62.3226 -62.3213 -62.3213 -62.3203 -62.3203 -62.2985 -62.2985 -62.2978 -62.2978 -62.0796 -62.0796 -62.0792 -62.0792 -34.3941 -34.3941 -34.3934 -34.3934 -34.3894 -34.3894 -34.3888 -34.3888 -34.3650 -34.3650 -34.3647 -34.3647 -34.1604 -34.1604 -34.1603 -34.1603 -33.4431 -33.4431 -33.4427 -33.4427 -33.4348 -33.4348 -33.4345 -33.4345 -33.3959 -33.3959 -33.3956 -33.3956 -33.3902 -33.3902 -33.3898 -33.3898 -33.3853 -33.3853 -33.3849 -33.3849 -33.3799 -33.3799 -33.3789 -33.3789 -33.2128 -33.2128 -33.2127 -33.2127 -33.1378 -33.1378 -33.1377 -33.1377 -5.3029 -5.3029 -5.0890 -5.0890 -4.2671 -4.2671 -3.9391 -3.9391 -3.6999 -3.6999 -3.6978 -3.6978 -3.6965 -3.6965 -3.6945 -3.6945 -3.6659 -3.6659 -3.6629 -3.6629 -3.6608 -3.6608 -3.6578 -3.6578 3.3016 3.3016 3.6878 3.6878 4.0289 4.0289 4.1753 4.1753 4.1948 4.1948 4.2548 4.2548 4.2779 4.2779 4.3427 4.3427 4.3460 4.3460 4.3787 4.3787 4.4687 4.4687 4.4768 4.4768 4.5481 4.5481 4.6105 4.6105 5.4169 5.4169 5.5815 5.5815 5.6280 5.6280 5.6528 5.6528 5.6821 5.6821 5.7184 5.7184 5.9089 5.9089 6.1266 6.1266 6.2033 6.2033 6.2214 6.2214 6.2293 6.2293 6.3178 6.3178 6.3929 6.3929 6.4127 6.4127 6.4478 6.4478 6.4819 6.4819 6.7069 6.7069 7.6759 7.6759 7.8961 7.8961 8.0606 8.0606 8.2562 8.2562 8.4550 8.4550 8.4961 8.4961 8.5071 8.5071 8.5677 8.5677 8.5753 8.5753 8.6549 8.6549 8.7657 8.7657 8.9554 8.9554 8.9665 8.9665 8.9722 8.9722 8.9805 8.9805 8.9854 8.9854 9.0004 9.0004 9.0882 9.0882 9.1635 9.1635 9.3118 9.3118 9.3533 9.3533 9.3597 9.3597 9.3863 9.3863 9.4527 9.4527 9.4541 9.4541 9.5496 9.5496 9.5796 9.5796 9.7800 9.7800 9.8638 9.8638 9.8857 9.8857 10.0184 10.0184 10.2484 10.2484 10.2933 10.2933 10.6910 10.6910 10.7020 10.7020 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9192 0.9192 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 32463 PWs) bands (ev): -62.3242 -62.3242 -62.3234 -62.3234 -62.3226 -62.3226 -62.3214 -62.3214 -62.2997 -62.2997 -62.2987 -62.2987 -62.0805 -62.0805 -62.0803 -62.0803 -34.3937 -34.3937 -34.3927 -34.3927 -34.3902 -34.3902 -34.3891 -34.3891 -34.3655 -34.3655 -34.3651 -34.3651 -34.1605 -34.1605 -34.1605 -34.1605 -33.4421 -33.4421 -33.4418 -33.4418 -33.4357 -33.4357 -33.4354 -33.4354 -33.3970 -33.3970 -33.3968 -33.3968 -33.3899 -33.3899 -33.3896 -33.3896 -33.3854 -33.3854 -33.3850 -33.3850 -33.3801 -33.3801 -33.3791 -33.3791 -33.2130 -33.2130 -33.2129 -33.2129 -33.1379 -33.1379 -33.1379 -33.1379 -5.1792 -5.1792 -4.7021 -4.7021 -4.4143 -4.4143 -4.0221 -4.0221 -3.8406 -3.8406 -3.8194 -3.8194 -3.7854 -3.7854 -3.7623 -3.7623 -3.7467 -3.7467 -3.7212 -3.7212 -3.6753 -3.6753 -3.5912 -3.5912 3.2501 3.2501 3.5078 3.5078 3.6021 3.6021 3.8727 3.8727 3.9513 3.9513 4.0480 4.0480 4.1604 4.1604 4.5983 4.5983 4.7539 4.7539 4.8966 4.8966 5.0145 5.0145 5.1455 5.1455 5.2630 5.2630 5.3166 5.3166 5.4017 5.4017 5.4998 5.4998 5.5162 5.5162 5.5904 5.5904 5.6804 5.6804 5.7603 5.7603 5.9239 5.9239 6.0215 6.0215 6.0591 6.0591 6.1426 6.1426 6.2411 6.2411 6.2601 6.2601 6.4973 6.4973 6.5966 6.5966 6.6639 6.6639 6.7035 6.7035 6.7603 6.7603 7.0466 7.0466 7.0691 7.0691 7.4449 7.4449 7.6468 7.6468 8.1307 8.1307 8.1554 8.1554 8.5370 8.5370 8.6331 8.6331 8.6685 8.6685 8.7153 8.7153 8.8216 8.8216 8.8866 8.8866 8.9505 8.9505 8.9713 8.9713 9.0798 9.0798 9.0905 9.0905 9.1895 9.1895 9.2104 9.2104 9.2543 9.2543 9.2921 9.2921 9.3064 9.3064 9.3346 9.3346 9.4052 9.4052 9.4359 9.4359 9.4714 9.4714 9.5017 9.5017 9.6882 9.6882 9.7629 9.7629 9.8618 9.8618 10.1198 10.1198 10.1379 10.1379 10.2847 10.2847 10.4469 10.4469 10.6361 10.6361 10.6679 10.6679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.6263 0.6263 0.2647 0.2647 0.0141 0.0141 0.0009 0.0009 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1798 ( 32375 PWs) bands (ev): -62.3228 -62.3228 -62.3220 -62.3220 -62.3218 -62.3218 -62.3208 -62.3208 -62.2986 -62.2986 -62.2978 -62.2978 -62.0796 -62.0796 -62.0792 -62.0792 -34.3934 -34.3934 -34.3929 -34.3929 -34.3897 -34.3897 -34.3891 -34.3891 -34.3653 -34.3653 -34.3649 -34.3649 -34.1604 -34.1604 -34.1604 -34.1604 -33.4420 -33.4420 -33.4417 -33.4417 -33.4355 -33.4355 -33.4352 -33.4352 -33.3968 -33.3968 -33.3966 -33.3966 -33.3897 -33.3897 -33.3895 -33.3895 -33.3851 -33.3851 -33.3848 -33.3848 -33.3799 -33.3799 -33.3789 -33.3789 -33.2128 -33.2128 -33.2127 -33.2127 -33.1378 -33.1378 -33.1377 -33.1377 -5.1074 -5.1074 -4.9067 -4.9067 -4.1667 -4.1667 -3.9932 -3.9932 -3.9203 -3.9203 -3.8664 -3.8664 -3.8172 -3.8172 -3.7872 -3.7872 -3.7036 -3.7036 -3.6940 -3.6940 -3.6818 -3.6818 -3.6192 -3.6192 3.3861 3.3861 3.4794 3.4794 3.6628 3.6628 3.9644 3.9644 3.9886 3.9886 4.1119 4.1119 4.1835 4.1835 4.2952 4.2952 4.4024 4.4024 4.5318 4.5318 5.1248 5.1248 5.1919 5.1919 5.3794 5.3794 5.4114 5.4114 5.4680 5.4680 5.5198 5.5198 5.6094 5.6094 5.6587 5.6587 5.7648 5.7648 5.8656 5.8656 5.9258 5.9258 6.0363 6.0363 6.1064 6.1064 6.1453 6.1453 6.1830 6.1830 6.2846 6.2846 6.3579 6.3579 6.5574 6.5574 6.6527 6.6527 6.6923 6.6923 6.8810 6.8810 6.9738 6.9738 7.1945 7.1945 7.5051 7.5051 7.6059 7.6059 7.7387 7.7387 8.3960 8.3960 8.5072 8.5072 8.6228 8.6228 8.6770 8.6770 8.7559 8.7559 8.8015 8.8015 8.9363 8.9363 8.9635 8.9635 9.0128 9.0128 9.0376 9.0376 9.1327 9.1327 9.1792 9.1792 9.2281 9.2281 9.2551 9.2551 9.2812 9.2812 9.3000 9.3000 9.3229 9.3229 9.4126 9.4126 9.4539 9.4539 9.4859 9.4859 9.5038 9.5038 9.6429 9.6429 9.8824 9.8824 10.0037 10.0037 10.0446 10.0446 10.0770 10.0770 10.1502 10.1502 10.3959 10.3959 10.5766 10.5766 10.7441 10.7441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.7815 0.7815 0.0895 0.0895 0.0133 0.0133 0.0020 0.0020 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 32410 PWs) bands (ev): -62.3236 -62.3236 -62.3228 -62.3228 -62.3217 -62.3217 -62.3208 -62.3208 -62.2991 -62.2991 -62.2980 -62.2980 -62.0806 -62.0806 -62.0789 -62.0789 -34.3927 -34.3927 -34.3917 -34.3917 -34.3911 -34.3911 -34.3895 -34.3895 -34.3656 -34.3656 -34.3652 -34.3652 -34.1605 -34.1605 -34.1603 -34.1603 -33.4405 -33.4405 -33.4402 -33.4402 -33.4370 -33.4370 -33.4364 -33.4364 -33.3980 -33.3980 -33.3975 -33.3975 -33.3900 -33.3900 -33.3889 -33.3889 -33.3847 -33.3847 -33.3847 -33.3847 -33.3799 -33.3799 -33.3789 -33.3789 -33.2130 -33.2130 -33.2127 -33.2127 -33.1380 -33.1380 -33.1377 -33.1377 -4.6834 -4.6834 -4.6204 -4.6204 -4.2699 -4.2699 -4.2658 -4.2658 -4.1219 -4.1219 -4.0535 -4.0535 -3.8956 -3.8956 -3.8307 -3.8307 -3.7616 -3.7616 -3.7202 -3.7202 -3.6445 -3.6445 -3.6264 -3.6264 3.2796 3.2796 3.3366 3.3366 3.5908 3.5908 4.1132 4.1132 4.1742 4.1742 4.2954 4.2954 4.3500 4.3500 4.4830 4.4830 4.5628 4.5628 4.7979 4.7979 5.0068 5.0068 5.1061 5.1061 5.1627 5.1627 5.3306 5.3306 5.5554 5.5554 5.5559 5.5559 5.6594 5.6594 5.7358 5.7358 5.9496 5.9496 5.9569 5.9569 6.0738 6.0738 6.1624 6.1624 6.2316 6.2316 6.3435 6.3435 6.4243 6.4243 6.4388 6.4388 6.5113 6.5113 6.5249 6.5249 6.6833 6.6833 6.6890 6.6890 6.7263 6.7263 6.8246 6.8246 7.0204 7.0204 7.1311 7.1311 7.4865 7.4865 7.4961 7.4961 8.0710 8.0710 8.2285 8.2285 8.3078 8.3078 8.5703 8.5703 8.7530 8.7530 8.7770 8.7770 8.8328 8.8328 8.8921 8.8921 9.0156 9.0156 9.1415 9.1415 9.1556 9.1556 9.1759 9.1759 9.2112 9.2112 9.2316 9.2316 9.2677 9.2677 9.3631 9.3631 9.4140 9.4140 9.4397 9.4397 9.4785 9.4785 9.4830 9.4830 9.7221 9.7221 9.7758 9.7758 9.9105 9.9105 9.9279 9.9279 10.0972 10.0972 10.1394 10.1394 10.1680 10.1680 10.5326 10.5326 10.6168 10.6168 10.7518 10.7518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.9531 0.9531 0.8203 0.8203 0.2533 0.2533 0.0704 0.0704 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1798 ( 32428 PWs) bands (ev): -62.3231 -62.3231 -62.3230 -62.3230 -62.3220 -62.3220 -62.3217 -62.3217 -62.2994 -62.2994 -62.2983 -62.2983 -62.0800 -62.0800 -62.0799 -62.0799 -34.3927 -34.3927 -34.3921 -34.3921 -34.3905 -34.3905 -34.3898 -34.3898 -34.3656 -34.3656 -34.3653 -34.3653 -34.1605 -34.1605 -34.1605 -34.1605 -33.4405 -33.4405 -33.4402 -33.4402 -33.4369 -33.4369 -33.4366 -33.4366 -33.3980 -33.3980 -33.3977 -33.3977 -33.3896 -33.3896 -33.3892 -33.3892 -33.3848 -33.3848 -33.3846 -33.3846 -33.3799 -33.3799 -33.3789 -33.3789 -33.2129 -33.2129 -33.2129 -33.2129 -33.1379 -33.1379 -33.1379 -33.1379 -4.6291 -4.6291 -4.5779 -4.5779 -4.4367 -4.4367 -4.4043 -4.4043 -3.9208 -3.9208 -3.8989 -3.8989 -3.8829 -3.8829 -3.8522 -3.8522 -3.7493 -3.7493 -3.7264 -3.7264 -3.7136 -3.7136 -3.7030 -3.7030 3.2606 3.2606 3.2694 3.2694 3.7999 3.7999 4.0076 4.0076 4.1617 4.1617 4.2681 4.2681 4.2908 4.2908 4.4711 4.4711 4.6665 4.6665 4.6919 4.6919 5.0310 5.0310 5.1764 5.1764 5.3125 5.3125 5.3942 5.3942 5.5699 5.5699 5.5976 5.5976 5.6982 5.6982 5.7555 5.7555 5.8668 5.8668 5.9451 5.9451 6.0091 6.0091 6.0788 6.0788 6.1256 6.1256 6.2693 6.2693 6.2967 6.2967 6.3956 6.3956 6.4770 6.4770 6.5881 6.5881 6.6157 6.6157 6.7195 6.7195 6.7923 6.7923 6.9009 6.9009 7.1031 7.1031 7.1536 7.1536 7.4539 7.4539 7.5486 7.5486 8.0943 8.0943 8.1397 8.1397 8.3698 8.3698 8.4969 8.4969 8.7787 8.7787 8.7897 8.7897 8.9026 8.9026 8.9468 8.9468 9.0396 9.0396 9.0921 9.0921 9.1634 9.1634 9.1695 9.1695 9.1985 9.1985 9.2150 9.2150 9.2694 9.2694 9.3514 9.3514 9.3841 9.3841 9.4140 9.4140 9.4309 9.4309 9.4642 9.4642 9.6114 9.6114 9.6761 9.6761 10.0292 10.0292 10.0541 10.0541 10.1401 10.1401 10.2027 10.2027 10.2959 10.2959 10.4739 10.4739 10.6057 10.6057 10.7708 10.7708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9197 0.9197 0.8792 0.8792 0.4641 0.4641 0.2045 0.2045 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 32437 PWs) bands (ev): -62.3234 -62.3234 -62.3233 -62.3233 -62.3219 -62.3219 -62.3214 -62.3214 -62.2997 -62.2997 -62.2981 -62.2981 -62.0802 -62.0802 -62.0799 -62.0799 -34.3929 -34.3929 -34.3915 -34.3915 -34.3911 -34.3911 -34.3897 -34.3897 -34.3657 -34.3657 -34.3652 -34.3652 -34.1605 -34.1605 -34.1605 -34.1605 -33.4404 -33.4404 -33.4400 -33.4400 -33.4372 -33.4372 -33.4367 -33.4367 -33.3981 -33.3981 -33.3976 -33.3976 -33.3899 -33.3899 -33.3891 -33.3891 -33.3849 -33.3849 -33.3844 -33.3844 -33.3800 -33.3800 -33.3789 -33.3789 -33.2130 -33.2130 -33.2129 -33.2129 -33.1379 -33.1379 -33.1379 -33.1379 -4.8162 -4.8162 -4.3997 -4.3997 -4.2992 -4.2992 -4.2205 -4.2205 -4.1439 -4.1439 -3.9839 -3.9839 -3.9769 -3.9769 -3.8923 -3.8923 -3.8691 -3.8691 -3.6680 -3.6680 -3.6167 -3.6167 -3.6163 -3.6163 3.5782 3.5782 3.6985 3.6985 3.7511 3.7511 3.8056 3.8056 4.0076 4.0076 4.0877 4.0877 4.1148 4.1148 4.4782 4.4782 4.5808 4.5808 4.8005 4.8005 4.8261 4.8261 4.9874 4.9874 5.0269 5.0269 5.0992 5.0992 5.5716 5.5716 5.6995 5.6995 5.8095 5.8095 5.9303 5.9303 5.9528 5.9528 5.9888 5.9888 6.0552 6.0552 6.1887 6.1887 6.2094 6.2094 6.2675 6.2675 6.3369 6.3369 6.4520 6.4520 6.5206 6.5206 6.6148 6.6148 6.6759 6.6759 6.8060 6.8060 6.9208 6.9208 7.0162 7.0162 7.0402 7.0402 7.2660 7.2660 7.3004 7.3004 7.5224 7.5224 8.0864 8.0864 8.2353 8.2353 8.4722 8.4722 8.4943 8.4943 8.5046 8.5046 8.5274 8.5274 8.9229 8.9229 9.0051 9.0051 9.0443 9.0443 9.0559 9.0559 9.1160 9.1160 9.2028 9.2028 9.2298 9.2298 9.2526 9.2526 9.3191 9.3191 9.3398 9.3398 9.3910 9.3910 9.4037 9.4037 9.4965 9.4965 9.5414 9.5414 9.5502 9.5502 9.7357 9.7357 9.8682 9.8682 9.9471 9.9471 10.1085 10.1085 10.1464 10.1464 10.3482 10.3482 10.5467 10.5467 10.6007 10.6007 10.9130 10.9130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.3865 0.3865 0.0796 0.0796 0.0159 0.0159 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1798 ( 32456 PWs) bands (ev): -62.3236 -62.3236 -62.3230 -62.3230 -62.3222 -62.3222 -62.3221 -62.3221 -62.2995 -62.2995 -62.2987 -62.2987 -62.0806 -62.0806 -62.0799 -62.0799 -34.3926 -34.3926 -34.3921 -34.3921 -34.3906 -34.3906 -34.3900 -34.3900 -34.3657 -34.3657 -34.3653 -34.3653 -34.1606 -34.1606 -34.1605 -34.1605 -33.4404 -33.4404 -33.4401 -33.4401 -33.4372 -33.4372 -33.4369 -33.4369 -33.3981 -33.3981 -33.3977 -33.3977 -33.3899 -33.3899 -33.3890 -33.3890 -33.3850 -33.3850 -33.3845 -33.3845 -33.3800 -33.3800 -33.3790 -33.3790 -33.2130 -33.2130 -33.2128 -33.2128 -33.1380 -33.1380 -33.1379 -33.1379 -4.7507 -4.7507 -4.5923 -4.5923 -4.2063 -4.2063 -4.1769 -4.1769 -4.1136 -4.1136 -4.0962 -4.0962 -3.9631 -3.9631 -3.7777 -3.7777 -3.7430 -3.7430 -3.7358 -3.7358 -3.6758 -3.6758 -3.6726 -3.6726 3.6310 3.6310 3.6599 3.6599 3.7210 3.7210 3.7239 3.7239 4.0729 4.0729 4.1366 4.1366 4.2265 4.2265 4.3666 4.3666 4.4869 4.4869 4.5063 4.5063 4.9947 4.9947 5.0558 5.0558 5.3612 5.3612 5.3734 5.3734 5.6145 5.6145 5.6993 5.6993 5.7818 5.7818 5.8349 5.8349 5.9002 5.9002 5.9339 5.9339 5.9746 5.9746 6.0583 6.0583 6.1107 6.1107 6.1872 6.1872 6.2896 6.2896 6.3198 6.3198 6.4800 6.4800 6.5397 6.5397 6.7334 6.7334 6.8780 6.8780 6.9113 6.9113 7.0635 7.0635 7.1687 7.1687 7.2616 7.2616 7.3478 7.3478 7.5215 7.5215 8.0758 8.0758 8.2028 8.2028 8.4752 8.4752 8.5199 8.5199 8.5340 8.5340 8.5506 8.5506 8.9562 8.9562 8.9859 8.9859 9.0666 9.0666 9.0879 9.0879 9.1247 9.1247 9.1665 9.1665 9.2337 9.2337 9.2661 9.2661 9.2887 9.2887 9.3256 9.3256 9.3471 9.3471 9.3596 9.3596 9.5035 9.5035 9.5612 9.5612 9.5965 9.5965 9.8045 9.8045 10.0037 10.0037 10.0317 10.0317 10.0428 10.0428 10.2404 10.2404 10.2650 10.2650 10.3538 10.3538 10.4792 10.4792 10.7609 10.7609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9949 0.9949 0.9012 0.9012 0.0610 0.0610 0.0060 0.0060 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1798 ( 32375 PWs) bands (ev): -62.3228 -62.3228 -62.3220 -62.3220 -62.3219 -62.3219 -62.3208 -62.3208 -62.2986 -62.2986 -62.2978 -62.2978 -62.0796 -62.0796 -62.0792 -62.0792 -34.3934 -34.3934 -34.3929 -34.3929 -34.3897 -34.3897 -34.3891 -34.3891 -34.3653 -34.3653 -34.3649 -34.3649 -34.1604 -34.1604 -34.1604 -34.1604 -33.4420 -33.4420 -33.4417 -33.4417 -33.4355 -33.4355 -33.4352 -33.4352 -33.3968 -33.3968 -33.3966 -33.3966 -33.3896 -33.3896 -33.3895 -33.3895 -33.3851 -33.3851 -33.3848 -33.3848 -33.3799 -33.3799 -33.3789 -33.3789 -33.2128 -33.2128 -33.2127 -33.2127 -33.1378 -33.1378 -33.1377 -33.1377 -5.1074 -5.1074 -4.9067 -4.9067 -4.1667 -4.1667 -3.9932 -3.9932 -3.9203 -3.9203 -3.8664 -3.8664 -3.8172 -3.8172 -3.7872 -3.7872 -3.7036 -3.7036 -3.6940 -3.6940 -3.6818 -3.6818 -3.6192 -3.6192 3.3861 3.3861 3.4794 3.4794 3.6628 3.6628 3.9644 3.9644 3.9886 3.9886 4.1119 4.1119 4.1834 4.1834 4.2952 4.2952 4.4024 4.4024 4.5318 4.5318 5.1248 5.1248 5.1919 5.1919 5.3794 5.3794 5.4113 5.4113 5.4680 5.4680 5.5198 5.5198 5.6094 5.6094 5.6587 5.6587 5.7648 5.7648 5.8656 5.8656 5.9258 5.9258 6.0363 6.0363 6.1064 6.1064 6.1453 6.1453 6.1829 6.1829 6.2846 6.2846 6.3579 6.3579 6.5574 6.5574 6.6526 6.6526 6.6923 6.6923 6.8810 6.8810 6.9738 6.9738 7.1945 7.1945 7.5051 7.5051 7.6058 7.6058 7.7387 7.7387 8.3960 8.3960 8.5071 8.5071 8.6228 8.6228 8.6770 8.6770 8.7558 8.7558 8.8016 8.8016 8.9363 8.9363 8.9634 8.9634 9.0128 9.0128 9.0376 9.0376 9.1327 9.1327 9.1791 9.1791 9.2281 9.2281 9.2551 9.2551 9.2812 9.2812 9.2999 9.2999 9.3229 9.3229 9.4126 9.4126 9.4539 9.4539 9.4859 9.4859 9.5038 9.5038 9.6429 9.6429 9.8824 9.8824 10.0038 10.0038 10.0446 10.0446 10.0770 10.0770 10.1502 10.1502 10.3958 10.3958 10.5766 10.5766 10.7441 10.7441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.7821 0.7821 0.0892 0.0892 0.0133 0.0133 0.0020 0.0020 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.1798 ( 32456 PWs) bands (ev): -62.3236 -62.3236 -62.3230 -62.3230 -62.3222 -62.3222 -62.3221 -62.3221 -62.2995 -62.2995 -62.2987 -62.2987 -62.0806 -62.0806 -62.0799 -62.0799 -34.3926 -34.3926 -34.3921 -34.3921 -34.3906 -34.3906 -34.3900 -34.3900 -34.3657 -34.3657 -34.3653 -34.3653 -34.1606 -34.1606 -34.1605 -34.1605 -33.4404 -33.4404 -33.4401 -33.4401 -33.4372 -33.4372 -33.4369 -33.4369 -33.3981 -33.3981 -33.3977 -33.3977 -33.3899 -33.3899 -33.3890 -33.3890 -33.3850 -33.3850 -33.3845 -33.3845 -33.3800 -33.3800 -33.3790 -33.3790 -33.2130 -33.2130 -33.2128 -33.2128 -33.1380 -33.1380 -33.1379 -33.1379 -4.7592 -4.7592 -4.5771 -4.5771 -4.2273 -4.2273 -4.1961 -4.1961 -4.0739 -4.0739 -4.0607 -4.0607 -3.9834 -3.9834 -3.8050 -3.8050 -3.7903 -3.7903 -3.7449 -3.7449 -3.6433 -3.6433 -3.6425 -3.6425 3.5580 3.5580 3.6611 3.6611 3.8186 3.8186 3.8383 3.8383 3.9697 3.9697 4.0728 4.0728 4.2072 4.2072 4.2609 4.2609 4.5422 4.5422 4.6509 4.6509 4.9078 4.9078 5.1703 5.1703 5.2330 5.2330 5.3933 5.3933 5.4643 5.4643 5.7262 5.7262 5.7639 5.7639 5.7909 5.7909 5.9546 5.9546 5.9902 5.9902 6.0434 6.0434 6.0992 6.0992 6.2281 6.2281 6.2964 6.2964 6.3218 6.3218 6.3810 6.3810 6.4156 6.4156 6.5599 6.5599 6.6358 6.6358 6.6946 6.6946 6.8232 6.8232 7.0493 7.0493 7.1607 7.1607 7.2778 7.2778 7.3804 7.3804 7.6528 7.6528 8.0721 8.0721 8.1603 8.1603 8.4327 8.4327 8.5036 8.5036 8.5135 8.5135 8.5707 8.5707 8.9376 8.9376 8.9701 8.9701 9.0726 9.0726 9.1026 9.1026 9.1564 9.1564 9.2003 9.2003 9.2251 9.2251 9.2596 9.2596 9.2850 9.2850 9.3433 9.3433 9.4011 9.4011 9.4207 9.4207 9.4717 9.4717 9.5481 9.5481 9.6042 9.6042 9.6504 9.6504 9.8711 9.8711 9.9621 9.9621 10.1012 10.1012 10.1877 10.1877 10.3298 10.3298 10.5006 10.5006 10.6110 10.6110 10.8381 10.8381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9990 0.9990 0.9502 0.9502 0.4322 0.4322 0.1093 0.1093 0.0096 0.0096 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.1965 ev ! total energy = -1620.39470487 Ry Harris-Foulkes estimate = -1620.39470487 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -975.82627353 Ry hartree contribution = 548.06166059 Ry xc contribution = -234.89962703 Ry ewald contribution = -957.72816421 Ry smearing contrib. (-TS) = -0.00230068 Ry convergence has been achieved in 32 iterations Writing output data file Cr2Se3.save init_run : 6.12s CPU 6.35s WALL ( 1 calls) electrons : 512.08s CPU 524.84s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 5.97s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 440.14s CPU 452.28s WALL ( 32 calls) sum_band : 68.54s CPU 69.12s WALL ( 32 calls) v_of_rho : 0.33s CPU 0.33s WALL ( 33 calls) v_h : 0.01s CPU 0.03s WALL ( 33 calls) v_xc : 0.32s CPU 0.31s WALL ( 33 calls) newd : 2.73s CPU 2.74s WALL ( 33 calls) mix_rho : 0.34s CPU 0.34s WALL ( 32 calls) Called by c_bands: init_us_2 : 1.32s CPU 1.32s WALL ( 650 calls) cegterg : 419.04s CPU 430.92s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.76s WALL ( 320 calls) addusdens : 0.34s CPU 0.33s WALL ( 32 calls) Called by *egterg: h_psi : 278.38s CPU 281.76s WALL ( 986 calls) s_psi : 19.79s CPU 19.75s WALL ( 986 calls) g_psi : 0.68s CPU 0.65s WALL ( 656 calls) cdiaghg : 60.05s CPU 60.30s WALL ( 976 calls) cegterg:over : 24.63s CPU 24.55s WALL ( 656 calls) cegterg:upda : 17.49s CPU 17.45s WALL ( 656 calls) cegterg:last : 10.04s CPU 10.02s WALL ( 324 calls) cdiaghg:chol : 2.91s CPU 3.05s WALL ( 976 calls) cdiaghg:inve : 2.46s CPU 2.48s WALL ( 976 calls) cdiaghg:para : 4.93s CPU 5.00s WALL ( 1952 calls) Called by h_psi: h_psi:vloc : 222.24s CPU 224.96s WALL ( 986 calls) h_psi:vnl : 54.67s CPU 55.35s WALL ( 986 calls) add_vuspsi : 26.32s CPU 27.11s WALL ( 986 calls) General routines calbec : 40.69s CPU 40.49s WALL ( 1306 calls) fft : 0.46s CPU 0.47s WALL ( 623 calls) fftw : 263.13s CPU 266.11s WALL ( 767552 calls) Parallel routines fft_scatter : 136.33s CPU 138.06s WALL ( 768175 calls) PWSCF : 8m50.59s CPU 9m 5.83s WALL This run was terminated on: 12:18:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=