Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:33:22 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 29 19 5 1982 1061 171 Max 30 20 6 1992 1098 184 Sum 2127 1415 429 142979 77885 12889 bravais-lattice index = 14 lattice parameter (alat) = 13.1936 a.u. unit-cell volume = 1847.0123 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 13.193630 celldm(2)= 1.000000 celldm(3)= 1.448344 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.831669 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.831669 0.555271 0.000000 ) a(3) = ( 0.000000 0.000000 1.448344 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.497771 -0.000000 ) b(2) = ( 0.000000 1.800921 -0.000000 ) b(3) = ( 0.000000 0.000000 0.690444 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7241718 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7241718 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2301480), wk = 0.0266667 k( 3) = ( 0.0000000 0.3601842 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3601842 0.2301480), wk = 0.0533333 k( 5) = ( 0.0000000 0.7203684 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.7203684 0.2301480), wk = 0.0533333 k( 7) = ( 0.2000000 0.2995541 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2995541 0.2301480), wk = 0.0533333 k( 9) = ( 0.2000000 0.6597383 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.6597383 0.2301480), wk = 0.0533333 k( 11) = ( 0.2000000 1.0199226 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.0199226 0.2301480), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4208143 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4208143 0.2301480), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0606301 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0606301 0.2301480), wk = 0.0533333 k( 17) = ( 0.4000000 0.5991082 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.5991082 0.2301480), wk = 0.0533333 k( 19) = ( 0.4000000 0.9592925 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.9592925 0.2301480), wk = 0.0533333 k( 21) = ( 0.4000000 1.3194767 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.3194767 0.2301480), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1212602 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1212602 0.2301480), wk = 0.0533333 k( 25) = ( 0.4000000 0.2389240 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2389240 0.2301480), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 142979 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 77885 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 306, 100) NL pseudopotentials 0.64 Mb ( 153, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 1985) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 306, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 83.96404, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 8.7 total cpu time spent up to now is 45.2 secs total energy = -747.03594372 Ry Harris-Foulkes estimate = -747.19402056 Ry estimated scf accuracy < 0.22133833 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 8.4 total cpu time spent up to now is 66.1 secs total energy = -746.98441011 Ry Harris-Foulkes estimate = -747.39474616 Ry estimated scf accuracy < 1.28682223 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 6.0 total cpu time spent up to now is 82.6 secs total energy = -747.16174662 Ry Harris-Foulkes estimate = -747.16411266 Ry estimated scf accuracy < 0.00510072 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 5.7 total cpu time spent up to now is 103.0 secs total energy = -747.16555693 Ry Harris-Foulkes estimate = -747.16612108 Ry estimated scf accuracy < 0.00162383 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.93E-06, avg # of iterations = 9.2 total cpu time spent up to now is 120.1 secs total energy = -747.16576541 Ry Harris-Foulkes estimate = -747.16583894 Ry estimated scf accuracy < 0.00021400 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.55E-07, avg # of iterations = 5.6 total cpu time spent up to now is 138.0 secs total energy = -747.16585351 Ry Harris-Foulkes estimate = -747.16589262 Ry estimated scf accuracy < 0.00011207 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.6 total cpu time spent up to now is 149.5 secs total energy = -747.16586565 Ry Harris-Foulkes estimate = -747.16587170 Ry estimated scf accuracy < 0.00001541 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 3.8 total cpu time spent up to now is 164.8 secs total energy = -747.16587003 Ry Harris-Foulkes estimate = -747.16587088 Ry estimated scf accuracy < 0.00000177 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 4.1 total cpu time spent up to now is 177.5 secs total energy = -747.16587029 Ry Harris-Foulkes estimate = -747.16587036 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 5.2 total cpu time spent up to now is 197.2 secs total energy = -747.16587045 Ry Harris-Foulkes estimate = -747.16587046 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 2.2 total cpu time spent up to now is 207.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9711 PWs) bands (ev): -36.0339 -36.0339 -36.0328 -36.0328 -35.9860 -35.9860 -35.9841 -35.9841 -35.9772 -35.9772 -35.9743 -35.9743 -17.2815 -17.2815 -17.2735 -17.2735 -17.2499 -17.2499 -17.2397 -17.2397 -17.2117 -17.2117 -17.1869 -17.1869 -16.9207 -16.9207 -16.9129 -16.9129 -16.8965 -16.8965 -16.8795 -16.8795 -16.8789 -16.8789 -16.8598 -16.8598 -16.8479 -16.8479 -16.8451 -16.8451 -16.8225 -16.8225 -16.8126 -16.8126 -16.8081 -16.8081 -16.8014 -16.8014 -1.3395 -1.3395 -1.3384 -1.3384 -1.2962 -1.2962 -1.2949 -1.2949 -0.9946 -0.9946 -0.9932 -0.9932 -0.9560 -0.9560 -0.9560 -0.9560 -0.9366 -0.9366 -0.9351 -0.9351 0.4124 0.4124 1.2212 1.2212 3.0240 3.0240 4.1770 4.1770 4.2473 4.2473 5.0419 5.0419 5.4061 5.4061 5.7899 5.7899 5.8051 5.8051 5.9851 5.9851 6.1374 6.1374 7.0972 7.0973 7.4277 7.4277 7.5162 7.5162 7.5181 7.5181 7.7699 7.8453 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 0.9993 0.9993 0.9979 0.9979 0.0008 0.0008 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 0.2301 ( 9757 PWs) bands (ev): -36.0336 -36.0336 -36.0331 -36.0331 -35.9857 -35.9857 -35.9848 -35.9848 -35.9762 -35.9762 -35.9748 -35.9748 -17.2803 -17.2803 -17.2765 -17.2765 -17.2478 -17.2478 -17.2431 -17.2431 -17.2039 -17.2039 -17.1920 -17.1920 -16.9199 -16.9199 -16.9160 -16.9160 -16.8950 -16.8950 -16.8889 -16.8889 -16.8695 -16.8695 -16.8617 -16.8617 -16.8426 -16.8426 -16.8382 -16.8382 -16.8256 -16.8256 -16.8144 -16.8144 -16.8089 -16.8089 -16.8057 -16.8057 -1.3392 -1.3392 -1.3387 -1.3387 -1.2959 -1.2959 -1.2953 -1.2953 -0.9943 -0.9943 -0.9936 -0.9936 -0.9560 -0.9560 -0.9559 -0.9559 -0.9364 -0.9364 -0.9357 -0.9357 0.5603 0.5603 0.9412 0.9412 3.4597 3.4597 4.0513 4.0513 4.4066 4.4066 4.8675 4.8675 4.9961 4.9961 5.2529 5.2529 6.0485 6.0485 6.3038 6.3038 6.5869 6.5869 6.9851 6.9851 7.1872 7.1872 7.4499 7.4499 7.4947 7.4948 7.6800 7.6800 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 0.0000 0.0000 0.0000 0.0000 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 0.3602-0.0000 ( 9728 PWs) bands (ev): -36.0325 -36.0325 -36.0318 -36.0318 -35.9845 -35.9845 -35.9822 -35.9822 -35.9771 -35.9771 -35.9742 -35.9742 -17.2826 -17.2826 -17.2771 -17.2771 -17.2497 -17.2497 -17.2404 -17.2404 -17.2206 -17.2206 -17.1992 -17.1992 -16.9219 -16.9219 -16.9132 -16.9132 -16.8990 -16.8990 -16.8893 -16.8893 -16.8760 -16.8760 -16.8695 -16.8695 -16.8588 -16.8588 -16.8412 -16.8412 -16.8305 -16.8305 -16.8234 -16.8234 -16.8173 -16.8173 -16.8063 -16.8063 -1.3322 -1.3322 -1.3306 -1.3306 -1.2978 -1.2978 -1.2948 -1.2948 -0.9818 -0.9818 -0.9798 -0.9798 -0.9653 -0.9653 -0.9617 -0.9617 -0.9340 -0.9340 -0.9331 -0.9331 0.7927 0.7927 1.5068 1.5068 3.4382 3.4382 4.0204 4.0204 4.9299 4.9299 5.0028 5.0028 5.6816 5.6816 5.8286 5.8286 5.9117 5.9117 6.1166 6.1166 6.2343 6.2343 6.4370 6.4370 6.5830 6.5830 7.2412 7.2412 7.2587 7.2587 7.3762 7.3762 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 0.9880 0.9880 0.1548 0.1548 0.0000 0.0000 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 0.3602 0.2301 ( 9727 PWs) bands (ev): -36.0323 -36.0323 -36.0320 -36.0320 -35.9841 -35.9841 -35.9830 -35.9830 -35.9761 -35.9761 -35.9747 -35.9747 -17.2819 -17.2819 -17.2792 -17.2792 -17.2478 -17.2478 -17.2433 -17.2433 -17.2139 -17.2139 -17.2037 -17.2037 -16.9221 -16.9221 -16.9169 -16.9169 -16.8955 -16.8955 -16.8904 -16.8904 -16.8743 -16.8743 -16.8702 -16.8702 -16.8525 -16.8525 -16.8438 -16.8438 -16.8311 -16.8311 -16.8266 -16.8266 -16.8146 -16.8146 -16.8083 -16.8083 -1.3321 -1.3321 -1.3307 -1.3307 -1.2978 -1.2978 -1.2948 -1.2948 -0.9818 -0.9818 -0.9799 -0.9799 -0.9653 -0.9653 -0.9617 -0.9617 -0.9338 -0.9338 -0.9333 -0.9333 0.9284 0.9284 1.2695 1.2695 3.7805 3.7805 4.0630 4.0630 4.7811 4.7811 4.8636 4.8636 5.5295 5.5295 5.6281 5.6281 5.9858 5.9858 6.2071 6.2071 6.3751 6.3751 6.4104 6.4104 6.7418 6.7418 6.9939 6.9939 7.1096 7.1096 7.3567 7.3567 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 0.0008 0.0008 0.0000 0.0000 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 0.7204-0.0000 ( 9751 PWs) bands (ev): -36.0304 -36.0304 -36.0303 -36.0303 -35.9812 -35.9812 -35.9784 -35.9784 -35.9778 -35.9778 -35.9749 -35.9749 -17.2844 -17.2844 -17.2839 -17.2839 -17.2487 -17.2487 -17.2406 -17.2406 -17.2380 -17.2380 -17.2239 -17.2239 -16.9218 -16.9218 -16.9187 -16.9187 -16.9048 -16.9048 -16.8970 -16.8970 -16.8792 -16.8792 -16.8747 -16.8747 -16.8659 -16.8659 -16.8585 -16.8585 -16.8459 -16.8459 -16.8294 -16.8294 -16.8245 -16.8245 -16.8155 -16.8155 -1.3253 -1.3253 -1.3244 -1.3244 -1.2990 -1.2990 -1.2970 -1.2970 -0.9792 -0.9792 -0.9773 -0.9773 -0.9544 -0.9544 -0.9535 -0.9535 -0.9302 -0.9302 -0.9301 -0.9301 1.7620 1.7620 2.1443 2.1443 4.1579 4.1579 4.4497 4.4497 4.5030 4.5030 5.0114 5.0114 5.5757 5.5757 5.7010 5.7010 5.7708 5.7708 5.9501 5.9501 5.9809 5.9809 6.3306 6.3306 6.4946 6.4946 6.6291 6.6291 6.8257 6.8258 7.0636 7.0640 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 0.9998 0.9998 0.0108 0.0108 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7204 0.2301 ( 9730 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9808 -35.9808 -35.9797 -35.9797 -35.9765 -35.9765 -35.9753 -35.9753 -17.2844 -17.2844 -17.2841 -17.2841 -17.2471 -17.2471 -17.2436 -17.2436 -17.2332 -17.2332 -17.2268 -17.2268 -16.9220 -16.9220 -16.9205 -16.9205 -16.9014 -16.9014 -16.8962 -16.8962 -16.8799 -16.8799 -16.8761 -16.8761 -16.8653 -16.8653 -16.8602 -16.8602 -16.8450 -16.8450 -16.8358 -16.8358 -16.8191 -16.8191 -16.8143 -16.8143 -1.3253 -1.3253 -1.3244 -1.3244 -1.2990 -1.2990 -1.2971 -1.2971 -0.9792 -0.9792 -0.9773 -0.9773 -0.9544 -0.9544 -0.9536 -0.9536 -0.9301 -0.9301 -0.9299 -0.9299 1.8500 1.8500 2.0412 2.0412 4.1197 4.1197 4.2065 4.2065 4.9862 4.9862 5.0861 5.0861 5.2549 5.2549 5.6867 5.6867 5.8864 5.8864 5.9561 5.9561 6.1706 6.1706 6.2531 6.2531 6.4029 6.4029 6.5838 6.5838 6.7718 6.7718 6.8140 6.8140 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 0.5414 0.5414 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2996-0.0000 ( 9728 PWs) bands (ev): -36.0325 -36.0325 -36.0318 -36.0318 -35.9845 -35.9845 -35.9822 -35.9822 -35.9771 -35.9771 -35.9742 -35.9742 -17.2826 -17.2826 -17.2771 -17.2771 -17.2497 -17.2497 -17.2404 -17.2404 -17.2206 -17.2206 -17.1992 -17.1992 -16.9219 -16.9219 -16.9132 -16.9132 -16.8990 -16.8990 -16.8893 -16.8893 -16.8760 -16.8760 -16.8695 -16.8695 -16.8588 -16.8588 -16.8412 -16.8412 -16.8305 -16.8305 -16.8234 -16.8234 -16.8173 -16.8173 -16.8063 -16.8063 -1.3322 -1.3322 -1.3306 -1.3306 -1.2978 -1.2978 -1.2948 -1.2948 -0.9818 -0.9818 -0.9798 -0.9798 -0.9653 -0.9653 -0.9617 -0.9617 -0.9340 -0.9340 -0.9331 -0.9331 0.7927 0.7927 1.5068 1.5068 3.4382 3.4382 4.0204 4.0204 4.9299 4.9299 5.0028 5.0028 5.6816 5.6816 5.8286 5.8286 5.9117 5.9117 6.1166 6.1166 6.2343 6.2343 6.4370 6.4370 6.5830 6.5830 7.2412 7.2412 7.2587 7.2587 7.3762 7.3762 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 0.9880 0.9880 0.1548 0.1548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2996 0.2301 ( 9727 PWs) bands (ev): -36.0323 -36.0323 -36.0320 -36.0320 -35.9841 -35.9841 -35.9830 -35.9830 -35.9761 -35.9761 -35.9747 -35.9747 -17.2819 -17.2819 -17.2792 -17.2792 -17.2478 -17.2478 -17.2433 -17.2433 -17.2139 -17.2139 -17.2037 -17.2037 -16.9221 -16.9221 -16.9169 -16.9169 -16.8955 -16.8955 -16.8904 -16.8904 -16.8743 -16.8743 -16.8702 -16.8702 -16.8525 -16.8525 -16.8438 -16.8438 -16.8311 -16.8311 -16.8266 -16.8266 -16.8146 -16.8146 -16.8083 -16.8083 -1.3321 -1.3321 -1.3307 -1.3307 -1.2978 -1.2978 -1.2948 -1.2948 -0.9818 -0.9818 -0.9799 -0.9799 -0.9653 -0.9653 -0.9617 -0.9617 -0.9338 -0.9338 -0.9333 -0.9333 0.9284 0.9284 1.2695 1.2695 3.7805 3.7805 4.0630 4.0630 4.7811 4.7811 4.8636 4.8636 5.5295 5.5295 5.6281 5.6281 5.9858 5.9858 6.2071 6.2071 6.3751 6.3751 6.4104 6.4104 6.7418 6.7418 6.9939 6.9939 7.1096 7.1096 7.3566 7.3567 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6597-0.0000 ( 9732 PWs) bands (ev): -36.0304 -36.0304 -36.0303 -36.0303 -35.9816 -35.9816 -35.9788 -35.9788 -35.9774 -35.9774 -35.9745 -35.9745 -17.2845 -17.2845 -17.2841 -17.2841 -17.2498 -17.2498 -17.2423 -17.2423 -17.2368 -17.2368 -17.2217 -17.2217 -16.9231 -16.9231 -16.9181 -16.9181 -16.9059 -16.9059 -16.8959 -16.8959 -16.8785 -16.8785 -16.8748 -16.8748 -16.8718 -16.8718 -16.8553 -16.8553 -16.8442 -16.8442 -16.8285 -16.8285 -16.8247 -16.8247 -16.8147 -16.8147 -1.3254 -1.3254 -1.3240 -1.3240 -1.2989 -1.2989 -1.2972 -1.2972 -0.9788 -0.9788 -0.9774 -0.9774 -0.9544 -0.9544 -0.9533 -0.9533 -0.9303 -0.9303 -0.9301 -0.9301 1.7136 1.7136 2.1223 2.1223 4.2978 4.2978 4.4033 4.4033 4.4261 4.4261 5.3655 5.3655 5.5169 5.5169 5.7221 5.7221 5.8482 5.8482 5.9786 5.9786 6.0437 6.0437 6.1245 6.1245 6.4880 6.4880 6.5285 6.5285 6.6417 6.6417 7.0469 7.0469 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 0.9513 0.9513 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6597 0.2301 ( 9735 PWs) bands (ev): -36.0304 -36.0304 -36.0303 -36.0303 -35.9812 -35.9812 -35.9800 -35.9800 -35.9762 -35.9762 -35.9749 -35.9749 -17.2846 -17.2846 -17.2842 -17.2842 -17.2485 -17.2485 -17.2449 -17.2449 -17.2320 -17.2320 -17.2249 -17.2249 -16.9234 -16.9234 -16.9207 -16.9207 -16.9018 -16.9018 -16.8952 -16.8952 -16.8798 -16.8798 -16.8757 -16.8757 -16.8692 -16.8692 -16.8576 -16.8576 -16.8471 -16.8471 -16.8325 -16.8325 -16.8204 -16.8204 -16.8124 -16.8124 -1.3254 -1.3254 -1.3240 -1.3240 -1.2989 -1.2989 -1.2972 -1.2972 -0.9788 -0.9788 -0.9775 -0.9775 -0.9544 -0.9544 -0.9534 -0.9534 -0.9302 -0.9302 -0.9300 -0.9300 1.8061 1.8061 2.0101 2.0101 4.1477 4.1477 4.2113 4.2113 5.0328 5.0328 5.4283 5.4283 5.5688 5.5688 5.6294 5.6294 5.7705 5.7705 5.7975 5.7975 6.0172 6.0172 6.0665 6.0665 6.3884 6.3884 6.5171 6.5171 6.7790 6.7791 6.9108 6.9108 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 0.9998 0.9998 0.9988 0.9988 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0199-0.0000 ( 9743 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9802 -35.9802 -35.9788 -35.9788 -35.9774 -35.9774 -35.9759 -35.9759 -17.2846 -17.2846 -17.2832 -17.2832 -17.2461 -17.2461 -17.2409 -17.2409 -17.2355 -17.2355 -17.2293 -17.2293 -16.9199 -16.9199 -16.9188 -16.9188 -16.9048 -16.9048 -16.8965 -16.8965 -16.8772 -16.8772 -16.8751 -16.8751 -16.8635 -16.8635 -16.8604 -16.8604 -16.8455 -16.8455 -16.8336 -16.8336 -16.8231 -16.8231 -16.8172 -16.8172 -1.3251 -1.3251 -1.3250 -1.3250 -1.2991 -1.2991 -1.2967 -1.2967 -0.9799 -0.9799 -0.9770 -0.9770 -0.9546 -0.9546 -0.9537 -0.9537 -0.9300 -0.9300 -0.9298 -0.9298 1.8482 1.8482 2.1808 2.1808 4.0625 4.0625 4.3972 4.3972 4.6031 4.6031 4.7615 4.7615 5.2980 5.2980 5.3219 5.3219 5.8769 5.8769 6.1526 6.1526 6.3078 6.3078 6.4484 6.4485 6.5408 6.5408 6.8013 6.8013 6.8299 6.8299 6.8849 6.8851 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 0.7029 0.7029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0199 0.2301 ( 9726 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9800 -35.9800 -35.9793 -35.9793 -35.9768 -35.9768 -35.9762 -35.9762 -17.2843 -17.2843 -17.2835 -17.2835 -17.2442 -17.2442 -17.2413 -17.2413 -17.2347 -17.2347 -17.2313 -17.2313 -16.9205 -16.9205 -16.9193 -16.9193 -16.9015 -16.9015 -16.8966 -16.8966 -16.8802 -16.8802 -16.8761 -16.8761 -16.8626 -16.8626 -16.8612 -16.8612 -16.8438 -16.8438 -16.8373 -16.8373 -16.8197 -16.8197 -16.8169 -16.8169 -1.3251 -1.3251 -1.3250 -1.3250 -1.2992 -1.2992 -1.2968 -1.2968 -0.9799 -0.9799 -0.9770 -0.9770 -0.9544 -0.9544 -0.9539 -0.9539 -0.9299 -0.9299 -0.9296 -0.9296 1.9270 1.9270 2.0940 2.0940 4.1411 4.1411 4.2806 4.2806 4.5171 4.5171 4.6915 4.6915 5.2697 5.2697 5.8717 5.8717 5.9627 5.9627 6.0997 6.0997 6.2114 6.2114 6.3445 6.3445 6.4396 6.4396 6.6380 6.6380 6.8164 6.8164 6.9314 6.9314 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 0.7768 0.7768 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 k = 0.2000-0.4208 0.0000 ( 9706 PWs) bands (ev): -36.0324 -36.0324 -36.0318 -36.0318 -35.9839 -35.9839 -35.9812 -35.9812 -35.9778 -35.9778 -35.9752 -35.9752 -17.2824 -17.2824 -17.2774 -17.2774 -17.2458 -17.2458 -17.2330 -17.2330 -17.2248 -17.2248 -17.2065 -17.2065 -16.9193 -16.9193 -16.9138 -16.9138 -16.8975 -16.8975 -16.8886 -16.8886 -16.8737 -16.8737 -16.8666 -16.8666 -16.8555 -16.8555 -16.8408 -16.8408 -16.8341 -16.8341 -16.8275 -16.8275 -16.8184 -16.8184 -16.8102 -16.8102 -1.3324 -1.3324 -1.3312 -1.3312 -1.2976 -1.2976 -1.2944 -1.2944 -0.9821 -0.9821 -0.9806 -0.9806 -0.9654 -0.9654 -0.9617 -0.9617 -0.9333 -0.9333 -0.9326 -0.9326 0.9399 0.9399 1.5882 1.5882 3.2895 3.2895 3.6546 3.6546 4.3894 4.3894 5.0333 5.0333 5.7309 5.7309 5.9097 5.9097 5.9594 5.9594 6.3203 6.3203 6.5629 6.5629 6.6805 6.6805 6.7027 6.7027 6.9947 6.9947 7.1633 7.1633 7.4384 7.4384 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 0.1758 0.1758 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4208 0.2301 ( 9725 PWs) bands (ev): -36.0323 -36.0323 -36.0320 -36.0320 -35.9834 -35.9834 -35.9822 -35.9822 -35.9768 -35.9768 -35.9756 -35.9756 -17.2820 -17.2820 -17.2796 -17.2796 -17.2425 -17.2425 -17.2367 -17.2367 -17.2190 -17.2190 -17.2103 -17.2103 -16.9197 -16.9197 -16.9174 -16.9174 -16.8933 -16.8933 -16.8888 -16.8888 -16.8730 -16.8730 -16.8679 -16.8679 -16.8502 -16.8502 -16.8426 -16.8426 -16.8339 -16.8339 -16.8298 -16.8298 -16.8171 -16.8171 -16.8125 -16.8125 -1.3323 -1.3323 -1.3313 -1.3313 -1.2976 -1.2976 -1.2944 -1.2944 -0.9821 -0.9821 -0.9808 -0.9808 -0.9654 -0.9654 -0.9617 -0.9617 -0.9332 -0.9332 -0.9328 -0.9328 1.0663 1.0663 1.3785 1.3785 3.4348 3.4348 3.7605 3.7605 4.2778 4.2778 5.0017 5.0017 5.5579 5.5579 6.0101 6.0101 6.0842 6.0842 6.2504 6.2504 6.4249 6.4249 6.4982 6.4982 6.9581 6.9581 7.0264 7.0264 7.2362 7.2362 7.3339 7.3339 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 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 = 0.2000-0.0606-0.0000 ( 9743 PWs) bands (ev): -36.0338 -36.0338 -36.0328 -36.0328 -35.9857 -35.9857 -35.9835 -35.9835 -35.9776 -35.9776 -35.9748 -35.9748 -17.2820 -17.2820 -17.2735 -17.2735 -17.2471 -17.2471 -17.2347 -17.2347 -17.2147 -17.2147 -17.1914 -17.1914 -16.9208 -16.9208 -16.9122 -16.9122 -16.8950 -16.8950 -16.8781 -16.8781 -16.8751 -16.8751 -16.8636 -16.8636 -16.8484 -16.8484 -16.8405 -16.8405 -16.8220 -16.8220 -16.8136 -16.8136 -16.8118 -16.8118 -16.8053 -16.8053 -1.3397 -1.3397 -1.3387 -1.3387 -1.2959 -1.2959 -1.2947 -1.2947 -0.9949 -0.9949 -0.9935 -0.9935 -0.9561 -0.9561 -0.9561 -0.9561 -0.9360 -0.9360 -0.9348 -0.9348 0.5067 0.5067 1.2761 1.2761 3.1404 3.1404 3.2934 3.2934 4.3656 4.3656 5.1093 5.1093 5.1859 5.1859 5.7919 5.7919 6.1138 6.1138 6.2235 6.2235 6.5502 6.5502 6.9216 6.9216 7.3796 7.3796 7.4872 7.4872 7.5492 7.5492 7.7833 7.7833 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0606 0.2301 ( 9746 PWs) bands (ev): -36.0335 -36.0335 -36.0330 -36.0330 -35.9854 -35.9854 -35.9843 -35.9843 -35.9767 -35.9767 -35.9754 -35.9754 -17.2809 -17.2809 -17.2769 -17.2769 -17.2440 -17.2440 -17.2382 -17.2382 -17.2073 -17.2073 -17.1961 -17.1961 -16.9201 -16.9201 -16.9159 -16.9159 -16.8928 -16.8928 -16.8862 -16.8862 -16.8672 -16.8672 -16.8620 -16.8620 -16.8418 -16.8418 -16.8380 -16.8380 -16.8256 -16.8256 -16.8174 -16.8174 -16.8112 -16.8112 -16.8083 -16.8083 -1.3395 -1.3395 -1.3390 -1.3390 -1.2956 -1.2956 -1.2950 -1.2950 -0.9945 -0.9945 -0.9939 -0.9939 -0.9560 -0.9560 -0.9559 -0.9559 -0.9358 -0.9358 -0.9352 -0.9352 0.6495 0.6495 1.0140 1.0140 3.4200 3.4200 3.4830 3.4830 4.1239 4.1239 4.6704 4.6704 5.5961 5.5961 5.6940 5.6940 5.8829 5.8829 6.2241 6.2241 6.8492 6.8492 7.0777 7.0777 7.1334 7.1334 7.4439 7.4439 7.5414 7.5414 7.6866 7.6866 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 0.6047 0.6047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5991-0.0000 ( 9751 PWs) bands (ev): -36.0304 -36.0304 -36.0303 -36.0303 -35.9812 -35.9812 -35.9784 -35.9784 -35.9778 -35.9778 -35.9749 -35.9749 -17.2844 -17.2844 -17.2839 -17.2839 -17.2487 -17.2487 -17.2406 -17.2406 -17.2380 -17.2380 -17.2239 -17.2239 -16.9218 -16.9218 -16.9187 -16.9187 -16.9048 -16.9048 -16.8970 -16.8970 -16.8792 -16.8792 -16.8747 -16.8747 -16.8659 -16.8659 -16.8585 -16.8585 -16.8459 -16.8459 -16.8294 -16.8294 -16.8245 -16.8245 -16.8155 -16.8155 -1.3253 -1.3253 -1.3244 -1.3244 -1.2990 -1.2990 -1.2970 -1.2970 -0.9792 -0.9792 -0.9773 -0.9773 -0.9544 -0.9544 -0.9535 -0.9535 -0.9302 -0.9302 -0.9301 -0.9301 1.7620 1.7620 2.1443 2.1443 4.1579 4.1579 4.4497 4.4497 4.5030 4.5030 5.0114 5.0114 5.5757 5.5757 5.7010 5.7010 5.7708 5.7708 5.9501 5.9501 5.9809 5.9809 6.3306 6.3306 6.4946 6.4946 6.6291 6.6291 6.8257 6.8258 7.0635 7.0641 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 0.9998 0.9998 0.0108 0.0108 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5991 0.2301 ( 9730 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9808 -35.9808 -35.9797 -35.9797 -35.9765 -35.9765 -35.9753 -35.9753 -17.2844 -17.2844 -17.2841 -17.2841 -17.2471 -17.2471 -17.2436 -17.2436 -17.2332 -17.2332 -17.2268 -17.2268 -16.9220 -16.9220 -16.9205 -16.9205 -16.9014 -16.9014 -16.8962 -16.8962 -16.8799 -16.8799 -16.8761 -16.8761 -16.8653 -16.8653 -16.8602 -16.8602 -16.8450 -16.8450 -16.8358 -16.8358 -16.8191 -16.8191 -16.8143 -16.8143 -1.3253 -1.3253 -1.3244 -1.3244 -1.2990 -1.2990 -1.2971 -1.2971 -0.9792 -0.9792 -0.9773 -0.9773 -0.9544 -0.9544 -0.9536 -0.9536 -0.9301 -0.9301 -0.9299 -0.9299 1.8500 1.8500 2.0412 2.0412 4.1197 4.1197 4.2065 4.2065 4.9862 4.9862 5.0861 5.0861 5.2549 5.2549 5.6867 5.6867 5.8864 5.8864 5.9561 5.9561 6.1706 6.1706 6.2531 6.2531 6.4029 6.4029 6.5838 6.5838 6.7718 6.7718 6.8140 6.8140 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 0.5414 0.5414 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9593-0.0000 ( 9743 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9802 -35.9802 -35.9788 -35.9788 -35.9774 -35.9774 -35.9759 -35.9759 -17.2846 -17.2846 -17.2832 -17.2832 -17.2461 -17.2461 -17.2409 -17.2409 -17.2355 -17.2355 -17.2293 -17.2293 -16.9199 -16.9199 -16.9188 -16.9188 -16.9048 -16.9048 -16.8965 -16.8965 -16.8772 -16.8772 -16.8751 -16.8751 -16.8635 -16.8635 -16.8604 -16.8604 -16.8455 -16.8455 -16.8336 -16.8336 -16.8231 -16.8231 -16.8172 -16.8172 -1.3251 -1.3251 -1.3250 -1.3250 -1.2991 -1.2991 -1.2967 -1.2967 -0.9799 -0.9799 -0.9770 -0.9770 -0.9546 -0.9546 -0.9537 -0.9537 -0.9300 -0.9300 -0.9298 -0.9298 1.8482 1.8482 2.1808 2.1808 4.0625 4.0625 4.3972 4.3972 4.6031 4.6031 4.7615 4.7615 5.2980 5.2980 5.3219 5.3219 5.8769 5.8769 6.1526 6.1526 6.3078 6.3078 6.4485 6.4485 6.5408 6.5408 6.8012 6.8012 6.8299 6.8299 6.8854 6.8857 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 0.7029 0.7029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9593 0.2301 ( 9726 PWs) bands (ev): -36.0303 -36.0303 -36.0303 -36.0303 -35.9800 -35.9800 -35.9793 -35.9793 -35.9768 -35.9768 -35.9762 -35.9762 -17.2843 -17.2843 -17.2835 -17.2835 -17.2442 -17.2442 -17.2413 -17.2413 -17.2347 -17.2347 -17.2313 -17.2313 -16.9205 -16.9205 -16.9193 -16.9193 -16.9015 -16.9015 -16.8966 -16.8966 -16.8802 -16.8802 -16.8761 -16.8761 -16.8626 -16.8626 -16.8612 -16.8612 -16.8438 -16.8438 -16.8373 -16.8373 -16.8197 -16.8197 -16.8169 -16.8169 -1.3251 -1.3251 -1.3250 -1.3250 -1.2992 -1.2992 -1.2968 -1.2968 -0.9799 -0.9799 -0.9770 -0.9770 -0.9544 -0.9544 -0.9539 -0.9539 -0.9299 -0.9299 -0.9296 -0.9296 1.9270 1.9270 2.0940 2.0940 4.1411 4.1411 4.2806 4.2806 4.5171 4.5171 4.6915 4.6915 5.2697 5.2697 5.8717 5.8717 5.9627 5.9627 6.0997 6.0997 6.2114 6.2114 6.3445 6.3445 6.4396 6.4396 6.6380 6.6380 6.8164 6.8164 6.9314 6.9314 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 0.7768 0.7768 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 k = 0.4000 1.3195-0.0000 ( 9762 PWs) bands (ev): -36.0323 -36.0323 -36.0319 -36.0319 -35.9834 -35.9834 -35.9805 -35.9805 -35.9784 -35.9784 -35.9760 -35.9760 -17.2821 -17.2821 -17.2780 -17.2780 -17.2423 -17.2423 -17.2286 -17.2286 -17.2240 -17.2240 -17.2155 -17.2155 -16.9178 -16.9178 -16.9141 -16.9141 -16.8952 -16.8952 -16.8916 -16.8916 -16.8666 -16.8666 -16.8660 -16.8660 -16.8516 -16.8516 -16.8459 -16.8459 -16.8365 -16.8365 -16.8305 -16.8305 -16.8169 -16.8169 -16.8137 -16.8137 -1.3326 -1.3326 -1.3316 -1.3316 -1.2976 -1.2976 -1.2942 -1.2942 -0.9824 -0.9824 -0.9812 -0.9812 -0.9655 -0.9655 -0.9618 -0.9618 -0.9328 -0.9328 -0.9325 -0.9325 1.0528 1.0528 1.6443 1.6443 2.9688 2.9688 3.8824 3.8824 4.1455 4.1455 4.6367 4.6367 5.8799 5.8799 5.9062 5.9062 6.1720 6.1720 6.2516 6.2516 6.7511 6.7511 6.8238 6.8238 7.0014 7.0014 7.0137 7.0137 7.0865 7.0865 7.3719 7.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6546 0.6546 0.2156 0.2156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.3195 0.2301 ( 9727 PWs) bands (ev): -36.0322 -36.0322 -36.0320 -36.0320 -35.9829 -35.9829 -35.9816 -35.9816 -35.9774 -35.9774 -35.9763 -35.9763 -17.2819 -17.2819 -17.2800 -17.2800 -17.2375 -17.2375 -17.2302 -17.2302 -17.2228 -17.2228 -17.2179 -17.2179 -16.9193 -16.9193 -16.9168 -16.9168 -16.8906 -16.8906 -16.8895 -16.8895 -16.8702 -16.8702 -16.8664 -16.8664 -16.8482 -16.8482 -16.8444 -16.8444 -16.8360 -16.8360 -16.8317 -16.8317 -16.8176 -16.8176 -16.8156 -16.8156 -1.3324 -1.3324 -1.3317 -1.3317 -1.2975 -1.2975 -1.2942 -1.2942 -0.9823 -0.9823 -0.9813 -0.9813 -0.9654 -0.9654 -0.9617 -0.9617 -0.9328 -0.9328 -0.9325 -0.9325 1.1703 1.1703 1.4569 1.4569 3.1383 3.1383 3.6175 3.6175 4.2596 4.2596 5.0249 5.0249 5.3721 5.3721 5.9608 5.9608 6.0367 6.0367 6.2578 6.2578 6.8682 6.8683 6.8942 6.8942 6.9144 6.9144 7.1543 7.1543 7.2644 7.2644 7.3626 7.3626 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1213 0.0000 ( 9744 PWs) bands (ev): -36.0336 -36.0336 -36.0328 -36.0328 -35.9852 -35.9852 -35.9824 -35.9824 -35.9783 -35.9783 -35.9760 -35.9760 -17.2822 -17.2822 -17.2743 -17.2743 -17.2410 -17.2410 -17.2221 -17.2221 -17.2211 -17.2211 -17.2030 -17.2030 -16.9204 -16.9204 -16.9118 -16.9118 -16.8910 -16.8910 -16.8815 -16.8815 -16.8653 -16.8653 -16.8617 -16.8617 -16.8469 -16.8469 -16.8410 -16.8410 -16.8250 -16.8250 -16.8176 -16.8176 -16.8140 -16.8140 -16.8105 -16.8105 -1.3401 -1.3401 -1.3391 -1.3391 -1.2953 -1.2953 -1.2944 -1.2944 -0.9953 -0.9953 -0.9940 -0.9940 -0.9562 -0.9562 -0.9561 -0.9561 -0.9349 -0.9349 -0.9343 -0.9343 0.6976 0.6976 1.3770 1.3770 2.6572 2.6572 3.4229 3.4229 3.8563 3.8563 4.4569 4.4569 5.7880 5.7880 5.9564 5.9564 6.3477 6.3477 6.5899 6.5899 6.7652 6.7652 6.8698 6.8698 7.2660 7.2660 7.5960 7.5960 7.6070 7.6070 7.6798 7.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1213 0.2301 ( 9725 PWs) bands (ev): -36.0334 -36.0334 -36.0330 -36.0330 -35.9847 -35.9847 -35.9834 -35.9834 -35.9774 -35.9774 -35.9763 -35.9763 -17.2815 -17.2815 -17.2779 -17.2779 -17.2355 -17.2355 -17.2270 -17.2270 -17.2150 -17.2150 -17.2067 -17.2067 -16.9202 -16.9202 -16.9164 -16.9164 -16.8872 -16.8872 -16.8823 -16.8823 -16.8631 -16.8631 -16.8596 -16.8596 -16.8443 -16.8443 -16.8365 -16.8365 -16.8291 -16.8291 -16.8220 -16.8220 -16.8137 -16.8137 -16.8121 -16.8121 -1.3398 -1.3398 -1.3393 -1.3393 -1.2951 -1.2951 -1.2946 -1.2946 -0.9950 -0.9950 -0.9943 -0.9943 -0.9560 -0.9560 -0.9559 -0.9559 -0.9350 -0.9350 -0.9346 -0.9346 0.8277 0.8277 1.1531 1.1531 2.8300 2.8300 3.3026 3.3026 3.9042 3.9042 4.6868 4.6868 5.3551 5.3551 5.9367 5.9367 6.3257 6.3257 6.4962 6.4962 7.0263 7.0263 7.0771 7.0771 7.2266 7.2266 7.5332 7.5332 7.6182 7.6182 7.6598 7.6598 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 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2389-0.0000 ( 9706 PWs) bands (ev): -36.0324 -36.0324 -36.0318 -36.0318 -35.9839 -35.9839 -35.9812 -35.9812 -35.9778 -35.9778 -35.9752 -35.9752 -17.2824 -17.2824 -17.2774 -17.2774 -17.2458 -17.2458 -17.2330 -17.2330 -17.2248 -17.2248 -17.2065 -17.2065 -16.9193 -16.9193 -16.9138 -16.9138 -16.8975 -16.8975 -16.8886 -16.8886 -16.8737 -16.8737 -16.8666 -16.8666 -16.8555 -16.8555 -16.8408 -16.8408 -16.8341 -16.8341 -16.8275 -16.8275 -16.8184 -16.8184 -16.8102 -16.8102 -1.3324 -1.3324 -1.3312 -1.3312 -1.2976 -1.2976 -1.2944 -1.2944 -0.9821 -0.9821 -0.9806 -0.9806 -0.9654 -0.9654 -0.9617 -0.9617 -0.9333 -0.9333 -0.9326 -0.9326 0.9399 0.9399 1.5882 1.5882 3.2895 3.2895 3.6546 3.6546 4.3894 4.3894 5.0333 5.0333 5.7309 5.7309 5.9097 5.9097 5.9594 5.9594 6.3203 6.3203 6.5629 6.5629 6.6805 6.6805 6.7027 6.7027 6.9947 6.9947 7.1633 7.1633 7.4384 7.4384 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 0.1758 0.1758 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2389 0.2301 ( 9725 PWs) bands (ev): -36.0323 -36.0323 -36.0320 -36.0320 -35.9834 -35.9834 -35.9822 -35.9822 -35.9768 -35.9768 -35.9756 -35.9756 -17.2820 -17.2820 -17.2796 -17.2796 -17.2425 -17.2425 -17.2367 -17.2367 -17.2190 -17.2190 -17.2103 -17.2103 -16.9197 -16.9197 -16.9174 -16.9174 -16.8933 -16.8933 -16.8888 -16.8888 -16.8730 -16.8730 -16.8679 -16.8679 -16.8502 -16.8502 -16.8426 -16.8426 -16.8339 -16.8339 -16.8298 -16.8298 -16.8171 -16.8171 -16.8125 -16.8125 -1.3323 -1.3323 -1.3313 -1.3313 -1.2976 -1.2976 -1.2944 -1.2944 -0.9821 -0.9821 -0.9808 -0.9808 -0.9654 -0.9654 -0.9617 -0.9617 -0.9332 -0.9332 -0.9328 -0.9328 1.0663 1.0663 1.3785 1.3785 3.4348 3.4348 3.7605 3.7605 4.2778 4.2778 5.0017 5.0017 5.5579 5.5579 6.0101 6.0101 6.0842 6.0842 6.2504 6.2504 6.4249 6.4249 6.4982 6.4982 6.9581 6.9581 7.0264 7.0264 7.2362 7.2362 7.3339 7.3339 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 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 the Fermi energy is 5.8886 ev ! total energy = -747.16587045 Ry Harris-Foulkes estimate = -747.16587046 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -422.69762880 Ry hartree contribution = 244.73340856 Ry xc contribution = -166.49375882 Ry ewald contribution = -402.70726938 Ry smearing contrib. (-TS) = -0.00062202 Ry convergence has been achieved in 11 iterations Writing output data file Ca3Zn.save init_run : 4.88s CPU 5.09s WALL ( 1 calls) electrons : 197.52s CPU 199.50s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.60s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 175.24s CPU 177.02s WALL ( 12 calls) sum_band : 20.79s CPU 20.93s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 1.36s CPU 1.40s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.24s WALL ( 650 calls) cegterg : 171.62s CPU 173.15s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.91s WALL ( 312 calls) addusdens : 0.67s CPU 0.68s WALL ( 12 calls) Called by *egterg: h_psi : 103.59s CPU 104.87s WALL ( 2175 calls) s_psi : 7.95s CPU 8.04s WALL ( 2175 calls) g_psi : 0.11s CPU 0.12s WALL ( 1837 calls) cdiaghg : 49.71s CPU 49.83s WALL ( 2123 calls) cegterg:over : 5.93s CPU 5.94s WALL ( 1837 calls) cegterg:upda : 4.32s CPU 4.35s WALL ( 1837 calls) cegterg:last : 1.48s CPU 1.48s WALL ( 340 calls) cdiaghg:chol : 2.34s CPU 2.26s WALL ( 2123 calls) cdiaghg:inve : 1.60s CPU 1.66s WALL ( 2123 calls) cdiaghg:para : 3.32s CPU 3.34s WALL ( 4246 calls) Called by h_psi: h_psi:vloc : 90.86s CPU 92.16s WALL ( 2175 calls) h_psi:vnl : 12.53s CPU 12.53s WALL ( 2175 calls) add_vuspsi : 6.73s CPU 6.73s WALL ( 2175 calls) General routines calbec : 7.52s CPU 7.61s WALL ( 2487 calls) fft : 0.22s CPU 0.21s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 100.42s CPU 101.68s WALL ( 453620 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 48.62s CPU 49.49s WALL ( 454082 calls) PWSCF : 3m29.57s CPU 3m35.92s WALL This run was terminated on: 4:36:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=