Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 9:25 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 59 59 16 2570 2570 367 Max 60 60 17 2577 2577 372 Sum 4267 4267 1159 185165 185165 26469 bravais-lattice index = 14 lattice parameter (alat) = 13.9503 a.u. unit-cell volume = 1919.7205 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 13.950325 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 185165 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 648, 154) NL pseudopotentials 1.56 Mb ( 324, 316) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.09 Mb ( 648, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 127.98690, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 74.8 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 24.3 secs total energy = -1141.93483173 Ry Harris-Foulkes estimate = -1150.11921645 Ry estimated scf accuracy < 9.65691830 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 4.4 total cpu time spent up to now is 46.9 secs total energy = -1129.42313970 Ry Harris-Foulkes estimate = -1176.12469049 Ry estimated scf accuracy < 238.69692290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 3.1 total cpu time spent up to now is 64.7 secs total energy = -1146.50463244 Ry Harris-Foulkes estimate = -1150.96098037 Ry estimated scf accuracy < 17.02247778 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 2.5 total cpu time spent up to now is 79.4 secs total energy = -1148.57121095 Ry Harris-Foulkes estimate = -1148.75933297 Ry estimated scf accuracy < 1.34150265 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.2 total cpu time spent up to now is 92.0 secs total energy = -1148.51463842 Ry Harris-Foulkes estimate = -1148.91071526 Ry estimated scf accuracy < 8.02599884 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 1.1 total cpu time spent up to now is 103.7 secs total energy = -1148.61129252 Ry Harris-Foulkes estimate = -1148.66323536 Ry estimated scf accuracy < 0.39150696 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 116.4 secs total energy = -1148.60933103 Ry Harris-Foulkes estimate = -1148.63729862 Ry estimated scf accuracy < 0.26286417 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.1 total cpu time spent up to now is 128.1 secs total energy = -1148.60226782 Ry Harris-Foulkes estimate = -1148.61821440 Ry estimated scf accuracy < 0.14480120 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.7 secs total energy = -1148.59821301 Ry Harris-Foulkes estimate = -1148.60703005 Ry estimated scf accuracy < 0.04301894 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 3.4 total cpu time spent up to now is 152.9 secs total energy = -1148.60216848 Ry Harris-Foulkes estimate = -1148.60274923 Ry estimated scf accuracy < 0.00301490 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 4.3 total cpu time spent up to now is 168.1 secs total energy = -1148.60261086 Ry Harris-Foulkes estimate = -1148.60277079 Ry estimated scf accuracy < 0.00076217 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 180.8 secs total energy = -1148.60266463 Ry Harris-Foulkes estimate = -1148.60269021 Ry estimated scf accuracy < 0.00035439 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 1.6 total cpu time spent up to now is 192.8 secs total energy = -1148.60267112 Ry Harris-Foulkes estimate = -1148.60267894 Ry estimated scf accuracy < 0.00022406 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 204.4 secs total energy = -1148.60267622 Ry Harris-Foulkes estimate = -1148.60267729 Ry estimated scf accuracy < 0.00003118 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.3 total cpu time spent up to now is 217.4 secs total energy = -1148.60267728 Ry Harris-Foulkes estimate = -1148.60267742 Ry estimated scf accuracy < 0.00000057 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 234.4 secs total energy = -1148.60267749 Ry Harris-Foulkes estimate = -1148.60267756 Ry estimated scf accuracy < 0.00000087 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 1.1 total cpu time spent up to now is 246.0 secs total energy = -1148.60267750 Ry Harris-Foulkes estimate = -1148.60267753 Ry estimated scf accuracy < 0.00000029 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 258.8 secs total energy = -1148.60267751 Ry Harris-Foulkes estimate = -1148.60267752 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.8 total cpu time spent up to now is 272.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23289 PWs) bands (ev): -62.9049 -62.9049 -62.9049 -62.9049 -62.9049 -62.9049 -62.9045 -62.9045 -34.9764 -34.9764 -34.9763 -34.9763 -34.9763 -34.9763 -34.9703 -34.9703 -34.0095 -34.0095 -34.0095 -34.0095 -34.0040 -34.0040 -34.0040 -34.0040 -33.9981 -33.9981 -33.9930 -33.9930 -33.9838 -33.9838 -33.9838 -33.9838 -6.0390 -6.0390 -4.8446 -4.8446 -4.5435 -4.5435 -4.5430 -4.5430 -4.5430 -4.5430 -4.4300 -4.4300 -4.4291 -4.4291 -4.4290 -4.4290 1.0778 1.0778 1.0778 1.0778 1.0852 1.0852 1.0852 1.0852 1.3736 1.3736 1.4110 1.4110 1.4110 1.4110 1.4232 1.4232 1.4248 1.4248 1.4491 1.4491 1.4491 1.4491 2.1149 2.1149 2.6727 2.6727 2.6727 2.6727 2.6910 2.6910 3.8909 3.8909 3.8909 3.8909 5.1627 5.1627 5.1627 5.1627 5.5455 5.5455 5.5651 5.5651 5.5651 5.5651 5.6552 5.6552 5.6552 5.6552 5.7111 5.7111 5.7256 5.7256 5.8622 5.8622 5.8622 5.8622 6.3147 6.3147 6.5238 6.5238 6.5238 6.5238 7.1535 7.1535 7.5636 7.5636 7.5636 7.5636 7.7389 7.7389 8.1168 8.1168 8.1168 8.1168 8.1370 8.1370 8.2049 8.2049 8.2049 8.2049 8.5225 8.5225 8.5225 8.5225 8.5300 8.5300 8.5991 8.5991 8.6319 8.6319 8.6319 8.6319 10.2580 10.2580 10.7923 10.7923 10.8642 10.8642 10.8642 10.8642 10.8974 10.8974 10.9633 10.9633 10.9633 10.9633 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 0.4817 0.4817 0.4815 0.4815 0.3475 0.3475 0.0033 0.0033 0.0003 0.0003 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 k = 0.0000 0.0000 0.3062 ( 23183 PWs) bands (ev): -62.9039 -62.9039 -62.9033 -62.9033 -62.9033 -62.9033 -62.9015 -62.9015 -34.9761 -34.9761 -34.9760 -34.9760 -34.9755 -34.9755 -34.9705 -34.9705 -34.0091 -34.0091 -34.0083 -34.0083 -34.0045 -34.0045 -34.0037 -34.0037 -33.9969 -33.9969 -33.9922 -33.9922 -33.9850 -33.9850 -33.9835 -33.9835 -5.8945 -5.8945 -4.9607 -4.9607 -4.6544 -4.6544 -4.5431 -4.5431 -4.5417 -4.5417 -4.4561 -4.4561 -4.4377 -4.4377 -4.4373 -4.4373 1.0183 1.0183 1.0546 1.0546 1.0750 1.0750 1.0864 1.0864 1.3141 1.3141 1.3551 1.3551 1.4018 1.4018 1.4192 1.4192 1.4374 1.4374 1.4466 1.4466 1.8631 1.8631 2.3626 2.3626 2.9386 2.9386 2.9500 2.9500 3.2454 3.2454 3.9257 3.9257 3.9377 3.9377 4.8459 4.8459 4.9827 4.9827 4.9936 4.9936 5.3140 5.3140 5.3936 5.3936 5.4028 5.4028 5.5249 5.5249 5.5350 5.5350 5.5501 5.5501 5.8434 5.8434 5.9408 5.9408 6.2312 6.2312 6.3655 6.3655 6.5997 6.5997 6.6566 6.6566 7.4614 7.4614 7.5986 7.5986 7.6696 7.6696 7.8994 7.8994 7.9351 7.9351 8.3509 8.3509 8.4003 8.4003 8.4558 8.4558 8.5272 8.5272 8.5624 8.5624 8.5694 8.5694 8.6416 8.6416 8.6485 8.6485 8.6620 8.6620 9.9725 9.9725 10.4467 10.4467 10.4614 10.4614 10.5721 10.5721 10.6008 10.6008 10.7272 10.7272 10.8503 10.8503 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 0.9999 0.9999 0.9921 0.9921 0.3954 0.3954 0.0470 0.0470 0.0286 0.0286 0.0001 0.0001 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 k = 0.0000 0.0000-0.6124 ( 23144 PWs) bands (ev): -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -34.9760 -34.9760 -34.9759 -34.9759 -34.9744 -34.9744 -34.9715 -34.9715 -34.0089 -34.0089 -34.0063 -34.0063 -34.0060 -34.0060 -34.0036 -34.0036 -33.9956 -33.9956 -33.9896 -33.9896 -33.9887 -33.9887 -33.9835 -33.9835 -5.6243 -5.6243 -5.2816 -5.2816 -4.6367 -4.6367 -4.5426 -4.5426 -4.5398 -4.5398 -4.5273 -4.5273 -4.4469 -4.4469 -4.4452 -4.4452 0.9857 0.9857 1.0328 1.0328 1.0757 1.0757 1.0836 1.0836 1.2968 1.2968 1.3370 1.3370 1.3965 1.3965 1.4275 1.4275 1.4288 1.4288 1.4432 1.4432 2.3806 2.3806 2.5614 2.5614 3.4155 3.4155 3.4262 3.4262 3.7625 3.7625 3.8272 3.8272 4.0201 4.0201 4.6979 4.6979 4.7308 4.7308 4.7356 4.7356 4.8393 4.8393 4.9014 4.9014 5.2260 5.2260 5.2279 5.2279 5.3369 5.3369 5.3701 5.3701 5.4467 5.4467 5.8921 5.8921 5.9927 5.9927 6.4104 6.4104 6.5077 6.5077 6.8036 6.8036 7.2235 7.2235 7.4122 7.4122 7.9808 7.9808 7.9868 7.9868 8.1314 8.1314 8.2007 8.2007 8.4702 8.4702 8.5123 8.5123 8.5310 8.5310 8.6067 8.6067 8.6116 8.6116 8.6320 8.6320 8.6825 8.6825 8.6850 8.6850 9.7965 9.7965 10.1653 10.1653 10.1872 10.1872 10.2649 10.2649 10.3099 10.3099 10.4775 10.4775 10.7815 10.7815 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 0.9775 0.9775 0.6630 0.6630 0.3322 0.3322 0.0019 0.0019 0.0013 0.0013 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 k = 0.0000 0.2887-0.1021 ( 23183 PWs) bands (ev): -62.9039 -62.9039 -62.9033 -62.9033 -62.9033 -62.9033 -62.9015 -62.9015 -34.9761 -34.9761 -34.9760 -34.9760 -34.9755 -34.9755 -34.9705 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10.6008 10.7272 10.7272 10.8503 10.8503 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 0.9999 0.9999 0.9921 0.9921 0.3951 0.3951 0.0471 0.0471 0.0286 0.0286 0.0001 0.0001 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 k = 0.0000 0.2887 0.2041 ( 23180 PWs) bands (ev): -62.9033 -62.9033 -62.9031 -62.9031 -62.9031 -62.9031 -62.9021 -62.9021 -34.9761 -34.9761 -34.9760 -34.9760 -34.9752 -34.9752 -34.9708 -34.9708 -34.0085 -34.0085 -34.0085 -34.0085 -34.0042 -34.0042 -34.0042 -34.0042 -33.9962 -33.9962 -33.9922 -33.9922 -33.9849 -33.9849 -33.9844 -33.9844 -5.8456 -5.8456 -4.9339 -4.9339 -4.6208 -4.6208 -4.6113 -4.6113 -4.6110 -4.6110 -4.6054 -4.6054 -4.3703 -4.3703 -4.3696 -4.3696 1.0240 1.0240 1.0346 1.0346 1.0694 1.0694 1.0808 1.0808 1.3223 1.3223 1.3399 1.3399 1.3948 1.3948 1.4047 1.4047 1.4344 1.4344 1.4471 1.4471 2.0330 2.0330 2.4485 2.4485 3.1255 3.1255 3.1475 3.1475 3.1573 3.1573 3.9597 3.9597 4.0532 4.0532 4.6307 4.6307 5.0264 5.0264 5.0538 5.0538 5.1470 5.1470 5.1688 5.1688 5.3996 5.3996 5.5055 5.5055 5.5325 5.5325 5.6569 5.6569 5.8257 5.8257 5.8351 5.8351 5.9444 5.9444 6.3591 6.3591 6.5153 6.5153 6.6076 6.6076 7.2074 7.2074 7.3719 7.3719 7.7212 7.7212 8.0448 8.0448 8.0719 8.0719 8.1080 8.1080 8.5167 8.5167 8.5261 8.5261 8.5270 8.5270 8.5454 8.5454 8.5494 8.5494 8.6261 8.6261 8.8332 8.8332 8.9033 8.9033 9.7810 9.7810 10.1574 10.1574 10.1659 10.1659 10.2275 10.2275 10.8013 10.8013 10.8032 10.8032 10.8847 10.8847 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 0.5869 0.5869 0.4162 0.4162 0.3999 0.3999 0.1468 0.1468 0.1134 0.1134 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 23212 PWs) bands (ev): -62.9035 -62.9035 -62.9034 -62.9034 -62.9033 -62.9033 -62.9032 -62.9032 -34.9761 -34.9761 -34.9761 -34.9761 -34.9742 -34.9742 -34.9720 -34.9720 -34.0087 -34.0087 -34.0071 -34.0071 -34.0057 -34.0057 -34.0041 -34.0041 -33.9950 -33.9950 -33.9910 -33.9910 -33.9877 -33.9877 -33.9845 -33.9845 -5.5686 -5.5686 -5.1857 -5.1857 -4.8437 -4.8437 -4.6504 -4.6504 -4.6150 -4.6150 -4.4549 -4.4549 -4.3953 -4.3953 -4.3730 -4.3730 0.9796 0.9796 1.0330 1.0330 1.0672 1.0672 1.0792 1.0792 1.2866 1.2866 1.3517 1.3517 1.3979 1.3979 1.4115 1.4115 1.4328 1.4328 1.4396 1.4396 2.5725 2.5725 2.7349 2.7349 3.4558 3.4558 3.6136 3.6136 3.8021 3.8021 3.9998 3.9998 4.0962 4.0962 4.2501 4.2501 4.5484 4.5484 4.6438 4.6438 4.8755 4.8755 5.1505 5.1505 5.2231 5.2231 5.2786 5.2786 5.3008 5.3008 5.4964 5.4964 5.5948 5.5948 5.7449 5.7449 5.8114 5.8114 6.1940 6.1940 6.3383 6.3383 6.6092 6.6092 6.6666 6.6666 7.0853 7.0853 7.9528 7.9528 8.1568 8.1568 8.2239 8.2239 8.3479 8.3479 8.4693 8.4693 8.4899 8.4899 8.5511 8.5511 8.5956 8.5956 8.6594 8.6594 8.7546 8.7546 8.9146 8.9146 8.9533 8.9533 9.6738 9.6738 9.8157 9.8157 9.8752 9.8752 10.1530 10.1530 10.2910 10.2910 10.4437 10.4437 10.5019 10.5019 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 0.9788 0.9788 0.9102 0.9102 0.1015 0.1015 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 23226 PWs) bands (ev): -62.9048 -62.9048 -62.9038 -62.9038 -62.9034 -62.9034 -62.9024 -62.9024 -34.9763 -34.9763 -34.9761 -34.9761 -34.9746 -34.9746 -34.9715 -34.9715 -34.0089 -34.0089 -34.0075 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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 0.9999 0.9999 0.9996 0.9996 0.1754 0.1754 0.0546 0.0546 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 23144 PWs) bands (ev): -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -62.9023 -34.9760 -34.9760 -34.9759 -34.9759 -34.9744 -34.9744 -34.9715 -34.9715 -34.0089 -34.0089 -34.0064 -34.0064 -34.0060 -34.0060 -34.0036 -34.0036 -33.9956 -33.9956 -33.9896 -33.9896 -33.9887 -33.9887 -33.9835 -33.9835 -5.6243 -5.6243 -5.2816 -5.2816 -4.6367 -4.6367 -4.5426 -4.5426 -4.5398 -4.5398 -4.5273 -4.5273 -4.4469 -4.4469 -4.4452 -4.4452 0.9857 0.9857 1.0328 1.0328 1.0757 1.0757 1.0836 1.0836 1.2968 1.2968 1.3370 1.3370 1.3965 1.3965 1.4275 1.4275 1.4288 1.4288 1.4432 1.4432 2.3806 2.3806 2.5614 2.5614 3.4155 3.4155 3.4262 3.4262 3.7625 3.7625 3.8272 3.8272 4.0201 4.0201 4.6979 4.6979 4.7308 4.7308 4.7356 4.7356 4.8393 4.8393 4.9014 4.9014 5.2260 5.2260 5.2279 5.2279 5.3369 5.3369 5.3701 5.3701 5.4467 5.4467 5.8921 5.8921 5.9927 5.9927 6.4104 6.4104 6.5077 6.5077 6.8036 6.8036 7.2235 7.2235 7.4122 7.4122 7.9808 7.9808 7.9868 7.9868 8.1314 8.1314 8.2007 8.2007 8.4702 8.4702 8.5122 8.5122 8.5310 8.5310 8.6067 8.6067 8.6116 8.6116 8.6319 8.6319 8.6825 8.6825 8.6850 8.6850 9.7965 9.7965 10.1653 10.1653 10.1872 10.1872 10.2649 10.2649 10.3099 10.3099 10.4775 10.4775 10.7815 10.7815 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 0.9775 0.9775 0.6631 0.6631 0.3318 0.3318 0.0019 0.0019 0.0013 0.0013 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 k = 0.0000-0.5774 0.5103 ( 23212 PWs) bands (ev): -62.9035 -62.9035 -62.9034 -62.9034 -62.9033 -62.9033 -62.9032 -62.9032 -34.9761 -34.9761 -34.9761 -34.9761 -34.9742 -34.9742 -34.9721 -34.9721 -34.0087 -34.0087 -34.0071 -34.0071 -34.0057 -34.0057 -34.0041 -34.0041 -33.9950 -33.9950 -33.9910 -33.9910 -33.9877 -33.9877 -33.9845 -33.9845 -5.5686 -5.5686 -5.1857 -5.1857 -4.8437 -4.8437 -4.6504 -4.6504 -4.6150 -4.6150 -4.4549 -4.4549 -4.3953 -4.3953 -4.3730 -4.3730 0.9796 0.9796 1.0330 1.0330 1.0672 1.0672 1.0792 1.0792 1.2866 1.2866 1.3517 1.3517 1.3979 1.3979 1.4115 1.4115 1.4328 1.4328 1.4396 1.4396 2.5725 2.5725 2.7349 2.7349 3.4558 3.4558 3.6136 3.6136 3.8021 3.8021 3.9998 3.9998 4.0962 4.0962 4.2501 4.2501 4.5484 4.5484 4.6438 4.6438 4.8755 4.8755 5.1505 5.1505 5.2231 5.2231 5.2786 5.2786 5.3008 5.3008 5.4964 5.4964 5.5948 5.5948 5.7449 5.7449 5.8114 5.8114 6.1940 6.1940 6.3383 6.3383 6.6092 6.6092 6.6666 6.6666 7.0853 7.0853 7.9528 7.9528 8.1568 8.1568 8.2239 8.2239 8.3479 8.3479 8.4693 8.4693 8.4899 8.4899 8.5511 8.5511 8.5956 8.5956 8.6594 8.6594 8.7546 8.7546 8.9146 8.9146 8.9533 8.9533 9.6738 9.6738 9.8157 9.8157 9.8752 9.8752 10.1530 10.1530 10.2910 10.2910 10.4437 10.4437 10.5019 10.5019 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 0.9788 0.9788 0.9103 0.9103 0.1015 0.1015 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 23100 PWs) bands (ev): -62.9027 -62.9027 -62.9026 -62.9026 -62.9004 -62.9004 -62.9004 -62.9004 -34.9757 -34.9757 -34.9756 -34.9756 -34.9730 -34.9730 -34.9730 -34.9730 -34.0076 -34.0076 -34.0076 -34.0076 -34.0045 -34.0045 -34.0045 -34.0045 -33.9926 -33.9926 -33.9926 -33.9926 -33.9860 -33.9860 -33.9860 -33.9860 -5.3596 -5.3596 -5.3596 -5.3596 -4.7163 -4.7163 -4.7163 -4.7163 -4.6587 -4.6587 -4.6587 -4.6587 -4.3301 -4.3301 -4.3301 -4.3301 0.9986 0.9986 0.9986 0.9986 1.0706 1.0706 1.0706 1.0706 1.3141 1.3141 1.3141 1.3141 1.4096 1.4096 1.4096 1.4096 1.4322 1.4322 1.4322 1.4322 2.8705 2.8705 2.8705 2.8705 3.6310 3.6310 3.6310 3.6310 3.8837 3.8837 3.8837 3.8837 4.5243 4.5243 4.5243 4.5243 4.7110 4.7110 4.7110 4.7110 4.8336 4.8336 4.8336 4.8336 4.8988 4.8988 4.8988 4.8988 5.0203 5.0203 5.0203 5.0203 5.6711 5.6711 5.6711 5.6711 5.9275 5.9275 5.9275 5.9275 6.4964 6.4964 6.4964 6.4964 6.8684 6.8684 6.8684 6.8684 7.8596 7.8596 7.8596 7.8596 8.4360 8.4360 8.4360 8.4360 8.5483 8.5483 8.5484 8.5484 8.6225 8.6225 8.6225 8.6225 8.8041 8.8041 8.8041 8.8041 9.0895 9.0895 9.0895 9.0895 9.4505 9.4505 9.4505 9.4505 9.5324 9.5324 9.5324 9.5324 10.7156 10.7156 10.7160 10.7160 10.7702 10.7702 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 0.9981 0.9981 0.9981 0.9981 0.1217 0.1217 0.1217 0.1217 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 23212 PWs) bands (ev): -62.9035 -62.9035 -62.9034 -62.9034 -62.9033 -62.9033 -62.9032 -62.9032 -34.9761 -34.9761 -34.9761 -34.9761 -34.9742 -34.9742 -34.9721 -34.9721 -34.0087 -34.0087 -34.0071 -34.0071 -34.0057 -34.0057 -34.0041 -34.0041 -33.9950 -33.9950 -33.9910 -33.9910 -33.9877 -33.9877 -33.9845 -33.9845 -5.5686 -5.5686 -5.1857 -5.1857 -4.8437 -4.8437 -4.6504 -4.6504 -4.6150 -4.6150 -4.4549 -4.4549 -4.3953 -4.3953 -4.3730 -4.3730 0.9796 0.9796 1.0330 1.0330 1.0672 1.0672 1.0792 1.0792 1.2866 1.2866 1.3517 1.3517 1.3979 1.3979 1.4115 1.4115 1.4328 1.4328 1.4396 1.4396 2.5725 2.5725 2.7349 2.7349 3.4558 3.4558 3.6136 3.6136 3.8021 3.8021 3.9998 3.9998 4.0962 4.0962 4.2501 4.2501 4.5484 4.5484 4.6438 4.6438 4.8755 4.8755 5.1505 5.1505 5.2232 5.2232 5.2786 5.2786 5.3008 5.3008 5.4964 5.4964 5.5948 5.5948 5.7449 5.7449 5.8114 5.8114 6.1940 6.1940 6.3383 6.3383 6.6092 6.6092 6.6666 6.6666 7.0853 7.0853 7.9528 7.9528 8.1568 8.1568 8.2239 8.2239 8.3479 8.3479 8.4693 8.4693 8.4899 8.4899 8.5511 8.5511 8.5956 8.5956 8.6594 8.6594 8.7546 8.7546 8.9146 8.9146 8.9533 8.9533 9.6738 9.6738 9.8157 9.8157 9.8751 9.8751 10.1530 10.1530 10.2910 10.2910 10.4437 10.4437 10.5019 10.5019 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 0.9788 0.9788 0.9103 0.9103 0.1015 0.1015 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 23226 PWs) bands (ev): -62.9048 -62.9048 -62.9038 -62.9038 -62.9034 -62.9034 -62.9024 -62.9024 -34.9763 -34.9763 -34.9761 -34.9761 -34.9746 -34.9746 -34.9715 -34.9715 -34.0089 -34.0089 -34.0075 -34.0075 -34.0054 -34.0054 -34.0040 -34.0040 -33.9958 -33.9958 -33.9912 -33.9912 -33.9874 -33.9874 -33.9840 -33.9840 -5.6793 -5.6793 -5.0908 -5.0908 -4.8625 -4.8625 -4.5598 -4.5598 -4.5473 -4.5473 -4.4973 -4.4973 -4.4395 -4.4395 -4.3693 -4.3693 0.9825 0.9825 1.0447 1.0447 1.0703 1.0703 1.0789 1.0789 1.2860 1.2860 1.3637 1.3637 1.3859 1.3859 1.4213 1.4213 1.4363 1.4363 1.4386 1.4386 2.3266 2.3266 2.6414 2.6414 3.2357 3.2357 3.6137 3.6137 3.7624 3.7624 3.9326 3.9326 3.9749 3.9749 4.0837 4.0837 4.6805 4.6805 4.7933 4.7933 5.0441 5.0441 5.3220 5.3220 5.3767 5.3767 5.3823 5.3823 5.4198 5.4198 5.4840 5.4840 5.5914 5.5914 5.7942 5.7942 5.9095 5.9095 6.2397 6.2397 6.4531 6.4531 6.5673 6.5673 6.6890 6.6890 7.3217 7.3217 7.9936 7.9936 8.0639 8.0639 8.2418 8.2418 8.3254 8.3254 8.3938 8.3938 8.4135 8.4135 8.5425 8.5425 8.5603 8.5603 8.6059 8.6059 8.7309 8.7309 8.7685 8.7685 8.9379 8.9379 9.9034 9.9034 10.0466 10.0466 10.1967 10.1967 10.2514 10.2514 10.2673 10.2673 10.4019 10.4019 10.4362 10.4362 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 0.9999 0.9999 0.9996 0.9996 0.1754 0.1754 0.0545 0.0545 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 23248 PWs) bands (ev): -62.9041 -62.9041 -62.9040 -62.9040 -62.9038 -62.9038 -62.9038 -62.9038 -34.9762 -34.9762 -34.9762 -34.9762 -34.9732 -34.9732 -34.9732 -34.9732 -34.0084 -34.0084 -34.0066 -34.0066 -34.0065 -34.0065 -34.0044 -34.0044 -33.9944 -33.9944 -33.9909 -33.9909 -33.9884 -33.9884 -33.9851 -33.9851 -5.3315 -5.3315 -5.3309 -5.3309 -4.8848 -4.8848 -4.8834 -4.8834 -4.4263 -4.4263 -4.4237 -4.4237 -4.4236 -4.4236 -4.4217 -4.4217 0.9699 0.9699 1.0324 1.0324 1.0712 1.0712 1.0717 1.0717 1.2789 1.2789 1.3607 1.3607 1.3960 1.3960 1.4147 1.4147 1.4257 1.4257 1.4401 1.4401 2.8747 2.8747 2.9143 2.9143 3.4789 3.4789 3.5231 3.5231 4.0622 4.0622 4.0941 4.0941 4.3153 4.3153 4.3920 4.3920 4.4570 4.4570 4.5286 4.5286 4.5745 4.5745 4.5866 4.5866 5.3180 5.3180 5.3379 5.3379 5.3695 5.3695 5.4442 5.4442 5.6009 5.6009 5.6047 5.6047 5.9908 5.9908 6.0137 6.0137 6.2898 6.2898 6.3579 6.3579 6.6117 6.6117 6.6223 6.6223 8.1913 8.1913 8.2059 8.2059 8.2580 8.2580 8.2746 8.2746 8.4549 8.4549 8.4831 8.4831 8.5799 8.5799 8.5993 8.5993 8.7945 8.7945 8.8187 8.8187 9.0397 9.0397 9.0451 9.0451 9.6616 9.6616 9.6660 9.6660 9.8625 9.8625 9.8698 9.8698 10.2066 10.2066 10.2315 10.2315 10.5896 10.5902 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 0.9926 0.9926 0.9437 0.9437 0.0135 0.0135 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5215 ev ! total energy = -1148.60267751 Ry Harris-Foulkes estimate = -1148.60267752 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -647.86880335 Ry hartree contribution = 389.78531848 Ry xc contribution = -225.03426273 Ry ewald contribution = -665.48293284 Ry smearing contrib. (-TS) = -0.00199707 Ry convergence has been achieved in 19 iterations Writing output data file ZnxCrSe2x2.save init_run : 5.90s CPU 6.06s WALL ( 1 calls) electrons : 262.56s CPU 264.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.17s CPU 5.26s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 224.01s CPU 225.87s WALL ( 19 calls) sum_band : 36.48s CPU 36.79s WALL ( 19 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.20s CPU 0.21s WALL ( 20 calls) newd : 1.73s CPU 1.77s WALL ( 20 calls) mix_rho : 0.14s CPU 0.15s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.54s WALL ( 507 calls) cegterg : 217.54s CPU 219.29s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 247 calls) addusdens : 0.78s CPU 0.79s WALL ( 19 calls) Called by *egterg: h_psi : 162.54s CPU 164.21s WALL ( 869 calls) s_psi : 7.47s CPU 7.48s WALL ( 869 calls) g_psi : 0.22s CPU 0.21s WALL ( 609 calls) cdiaghg : 26.82s CPU 26.81s WALL ( 856 calls) cegterg:over : 8.41s CPU 8.45s WALL ( 609 calls) cegterg:upda : 6.56s CPU 6.61s WALL ( 609 calls) cegterg:last : 3.16s CPU 3.17s WALL ( 247 calls) cdiaghg:chol : 1.31s CPU 1.30s WALL ( 856 calls) cdiaghg:inve : 0.99s CPU 1.00s WALL ( 856 calls) cdiaghg:para : 1.96s CPU 1.95s WALL ( 1712 calls) Called by h_psi: h_psi:vloc : 144.10s CPU 145.80s WALL ( 869 calls) h_psi:vnl : 17.83s CPU 17.77s WALL ( 869 calls) add_vuspsi : 8.83s CPU 8.80s WALL ( 869 calls) General routines calbec : 12.66s CPU 12.66s WALL ( 1116 calls) fft : 0.30s CPU 0.33s WALL ( 376 calls) fftw : 165.83s CPU 167.69s WALL ( 434616 calls) Parallel routines fft_scatter : 76.59s CPU 77.56s WALL ( 434992 calls) PWSCF : 4m37.20s CPU 4m41.65s WALL This run was terminated on: 12:14: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=