Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 13:20:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 61 61 16 2462 2462 353 Max 62 62 17 2467 2467 358 Sum 4393 4393 1203 177469 177469 25587 bravais-lattice index = 14 lattice parameter (alat) = 14.8933 a.u. unit-cell volume = 1834.4872 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 14.893302 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.630727 celldm(5)= 0.630727 celldm(6)= 0.630727 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.630727 0.776005 0.000000 ) a(3) = ( 0.630727 0.300140 0.715611 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.812787 -0.540484 ) b(2) = ( 0.000000 1.288652 -0.540484 ) b(3) = ( 0.000000 0.000000 1.397407 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.3493517), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6987034), wk = 0.0156250 k( 4) = ( 0.0000000 0.3221629 -0.1351210), wk = 0.0312500 k( 5) = ( 0.0000000 0.3221629 0.2142307), wk = 0.0312500 k( 6) = ( 0.0000000 0.3221629 -0.8338244), wk = 0.0312500 k( 7) = ( 0.0000000 0.3221629 -0.4844727), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6443258 0.2702421), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6443258 0.6195938), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6443258 -0.4284614), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2031968 -0.1351210), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2031968 0.2142307), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2031968 -0.8338244), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2031968 -0.4844727), wk = 0.0312500 k( 15) = ( 0.2500000 0.1189661 -0.2702421), wk = 0.0312500 k( 16) = ( 0.2500000 0.1189661 0.0791097), wk = 0.0312500 k( 17) = ( 0.2500000 0.1189661 -0.9689455), wk = 0.0312500 k( 18) = ( 0.2500000 0.1189661 -0.6195938), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8475225 0.1351210), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8475225 0.4844727), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8475225 -0.5635824), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8475225 -0.2142307), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5253596 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5253596 0.3493517), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5253596 -0.6987034), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5253596 -0.3493517), wk = 0.0312500 k( 27) = ( -0.5000000 0.4063935 0.2702421), wk = 0.0156250 k( 28) = ( -0.5000000 0.4063935 0.6195938), wk = 0.0312500 k( 29) = ( -0.5000000 0.4063935 -0.4284614), wk = 0.0156250 k( 30) = ( -0.5000000 0.7285564 0.1351210), wk = 0.0312500 k( 31) = ( -0.5000000 0.7285564 0.4844727), wk = 0.0312500 k( 32) = ( -0.5000000 0.7285564 -0.5635824), wk = 0.0312500 k( 33) = ( -0.5000000 0.7285564 -0.2142307), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2379322 0.5404841), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2379322 0.8898358), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2379322 -0.1582193), wk = 0.0156250 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 177469 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 632, 86) NL pseudopotentials 1.64 Mb ( 316, 340) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2462) G-vector shells 0.02 Mb ( 2160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 632, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.89 Mb ( 340, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.99476, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 43.6 secs total energy = -531.05426562 Ry Harris-Foulkes estimate = -537.37312472 Ry estimated scf accuracy < 7.39279193 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 85.2 secs total energy = -530.84677445 Ry Harris-Foulkes estimate = -559.26692624 Ry estimated scf accuracy < 113.95338421 Ry iteration # 3 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 117.6 secs total energy = -536.01185856 Ry Harris-Foulkes estimate = -536.88049504 Ry estimated scf accuracy < 6.71426399 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-03, avg # of iterations = 1.6 total cpu time spent up to now is 140.2 secs total energy = -536.54345624 Ry Harris-Foulkes estimate = -536.61802203 Ry estimated scf accuracy < 0.34652959 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 168.6 secs total energy = -536.60966495 Ry Harris-Foulkes estimate = -536.62669935 Ry estimated scf accuracy < 0.07626924 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 193.4 secs total energy = -536.60781487 Ry Harris-Foulkes estimate = -536.61803674 Ry estimated scf accuracy < 0.09411106 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 215.2 secs total energy = -536.61075231 Ry Harris-Foulkes estimate = -536.61184626 Ry estimated scf accuracy < 0.00614189 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 3.9 total cpu time spent up to now is 246.9 secs total energy = -536.61217358 Ry Harris-Foulkes estimate = -536.61230010 Ry estimated scf accuracy < 0.00120334 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.6 total cpu time spent up to now is 269.5 secs total energy = -536.61208403 Ry Harris-Foulkes estimate = -536.61220938 Ry estimated scf accuracy < 0.00040440 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.9 total cpu time spent up to now is 297.1 secs total energy = -536.61217284 Ry Harris-Foulkes estimate = -536.61222132 Ry estimated scf accuracy < 0.00050089 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 319.4 secs total energy = -536.61217086 Ry Harris-Foulkes estimate = -536.61218582 Ry estimated scf accuracy < 0.00011609 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.5 total cpu time spent up to now is 342.9 secs total energy = -536.61217928 Ry Harris-Foulkes estimate = -536.61217939 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 5.0 total cpu time spent up to now is 385.4 secs total energy = -536.61218096 Ry Harris-Foulkes estimate = -536.61218152 Ry estimated scf accuracy < 0.00000274 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 412.5 secs total energy = -536.61218108 Ry Harris-Foulkes estimate = -536.61218112 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 1.0 total cpu time spent up to now is 434.9 secs total energy = -536.61218106 Ry Harris-Foulkes estimate = -536.61218109 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 461.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22159 PWs) bands (ev): -64.3274 -64.3274 -64.3270 -64.3270 -36.3957 -36.3957 -36.3941 -36.3941 -35.4485 -35.4485 -35.4477 -35.4477 -35.3815 -35.3815 -35.3781 -35.3781 -6.1126 -6.1126 -4.9256 -4.9256 -3.9718 -3.9718 -3.9704 -3.9704 -3.9055 -3.9055 -3.9023 -3.9023 -1.5183 -1.5183 0.4173 0.4173 1.6335 1.6335 1.8926 1.8926 2.1344 2.1344 2.2856 2.2856 2.5742 2.5742 2.5808 2.5808 3.4359 3.4359 4.7272 4.7272 4.7524 4.7524 4.7888 4.7888 4.8824 4.8824 5.0270 5.0270 5.3110 5.3110 5.4987 5.4987 5.9657 5.9657 6.6698 6.6698 6.6801 6.6801 6.6962 6.6962 6.7292 6.7292 6.7390 6.7390 6.9263 6.9263 7.0710 7.0710 7.0954 7.0954 8.2706 8.2706 8.3171 8.3171 8.5823 8.5823 8.8341 8.8341 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 0.5285 0.5285 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 0.3494 ( 22169 PWs) bands (ev): -64.3282 -64.3282 -64.3269 -64.3269 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.9087 -5.9087 -4.8183 -4.8183 -4.3709 -4.3709 -4.0724 -4.0724 -4.0319 -4.0319 -3.9843 -3.9843 -1.2668 -1.2668 0.3750 0.3750 1.7853 1.7853 1.9670 1.9670 2.0540 2.0540 2.6855 2.6855 3.0842 3.0842 3.6143 3.6143 3.8005 3.8005 4.0636 4.0636 4.3924 4.3924 4.6766 4.6766 4.8259 4.8259 4.9424 4.9424 5.1254 5.1254 5.2076 5.2076 5.5205 5.5205 5.8598 5.8598 6.3606 6.3606 6.6294 6.6294 6.7235 6.7235 6.8487 6.8487 6.9839 6.9839 7.0976 7.0976 7.1574 7.1574 8.1301 8.1301 8.2197 8.2197 8.4359 8.4359 8.6523 8.6523 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 0.9971 0.9971 0.0160 0.0160 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 0.0000-0.6987 ( 22196 PWs) bands (ev): -64.3287 -64.3287 -64.3274 -64.3274 -36.3952 -36.3952 -36.3948 -36.3948 -35.4483 -35.4483 -35.4483 -35.4483 -35.3804 -35.3804 -35.3793 -35.3793 -5.5322 -5.5322 -4.9479 -4.9479 -4.6126 -4.6126 -4.2137 -4.2137 -4.1305 -4.1305 -4.1145 -4.1145 -1.0353 -1.0353 0.3653 0.3653 2.0548 2.0548 2.1687 2.1687 2.7922 2.7922 2.9353 2.9353 2.9924 2.9924 3.5611 3.5611 4.0781 4.0781 4.1434 4.1434 4.2187 4.2187 4.2921 4.2921 4.5956 4.5956 4.9256 4.9256 5.0578 5.0578 5.2007 5.2007 5.4467 5.4467 5.5625 5.5625 6.1088 6.1088 6.2554 6.2554 6.6633 6.6633 6.8928 6.8928 6.9844 6.9844 7.1234 7.1234 7.2103 7.2103 7.8489 7.8489 8.4123 8.4123 8.4430 8.4430 8.5763 8.5763 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 0.9296 0.9296 0.0154 0.0154 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 0.3222-0.1351 ( 22169 PWs) bands (ev): -64.3282 -64.3282 -64.3269 -64.3269 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.9087 -5.9087 -4.8183 -4.8183 -4.3709 -4.3709 -4.0724 -4.0724 -4.0319 -4.0319 -3.9843 -3.9843 -1.2668 -1.2668 0.3750 0.3750 1.7853 1.7853 1.9670 1.9670 2.0540 2.0540 2.6855 2.6855 3.0842 3.0842 3.6143 3.6143 3.8005 3.8005 4.0636 4.0636 4.3924 4.3924 4.6766 4.6766 4.8259 4.8259 4.9424 4.9424 5.1254 5.1254 5.2076 5.2076 5.5205 5.5205 5.8598 5.8598 6.3606 6.3606 6.6294 6.6294 6.7235 6.7235 6.8487 6.8487 6.9839 6.9839 7.0976 7.0976 7.1574 7.1574 8.1301 8.1301 8.2197 8.2197 8.4359 8.4359 8.6523 8.6523 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 0.9971 0.9971 0.0160 0.0160 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 0.3222 0.2142 ( 22160 PWs) bands (ev): -64.3281 -64.3281 -64.3267 -64.3267 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.8770 -5.8770 -4.8741 -4.8741 -4.2885 -4.2885 -4.1285 -4.1285 -4.0950 -4.0950 -3.9662 -3.9662 -1.2320 -1.2320 0.4165 0.4165 1.8403 1.8403 2.0452 2.0452 2.0972 2.0972 2.6177 2.6177 3.1228 3.1228 3.5555 3.5555 3.9376 3.9376 4.1971 4.1971 4.3382 4.3382 4.4599 4.4599 4.7782 4.7782 4.8724 4.8724 4.9825 4.9825 5.2079 5.2079 5.5429 5.5429 5.8353 5.8353 6.1071 6.1071 6.7252 6.7252 6.7512 6.7512 6.8103 6.8103 7.0040 7.0040 7.0863 7.0863 7.2149 7.2149 8.0091 8.0091 8.3366 8.3366 8.3880 8.3880 8.4944 8.4944 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 0.9998 0.9998 0.0037 0.0037 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 0.3222-0.8338 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5268 -5.5268 -4.7905 -4.7905 -4.5994 -4.5994 -4.4267 -4.4267 -4.2479 -4.2479 -4.0413 -4.0413 -0.8982 -0.8982 0.4827 0.4827 1.9072 1.9072 2.3743 2.3743 2.4469 2.4469 2.9251 2.9251 3.2765 3.2765 3.4169 3.4169 4.0354 4.0354 4.0954 4.0954 4.2945 4.2945 4.3846 4.3846 4.5193 4.5193 4.7544 4.7544 4.9217 4.9217 5.3173 5.3173 5.5041 5.5041 5.7734 5.7734 5.9428 5.9428 6.4183 6.4183 6.5559 6.5559 6.7584 6.7584 7.0056 7.0056 7.1211 7.1211 7.2597 7.2597 7.8095 7.8095 8.3601 8.3601 8.5191 8.5191 8.6108 8.6108 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 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 k = 0.0000 0.3222-0.4845 ( 22160 PWs) bands (ev): -64.3279 -64.3279 -64.3270 -64.3270 -36.3951 -36.3951 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3803 -35.3803 -35.3792 -35.3792 -5.5897 -5.5897 -4.6597 -4.6597 -4.6529 -4.6529 -4.4060 -4.4060 -4.1595 -4.1595 -4.1269 -4.1269 -0.9524 -0.9524 0.4792 0.4792 1.9187 1.9187 2.2002 2.2002 2.3557 2.3557 2.7651 2.7651 3.5326 3.5326 3.6836 3.6836 3.8496 3.8496 4.0188 4.0188 4.2888 4.2888 4.4659 4.4659 4.5245 4.5245 4.8780 4.8780 4.9694 4.9694 5.2986 5.2986 5.5454 5.5454 5.7339 5.7339 6.1785 6.1785 6.3773 6.3773 6.5769 6.5769 6.7228 6.7228 7.0352 7.0352 7.0950 7.0950 7.1296 7.1296 8.1041 8.1041 8.2406 8.2406 8.4740 8.4740 8.7198 8.7198 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 0.0004 0.0004 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 = 0.0000-0.6443 0.2702 ( 22196 PWs) bands (ev): -64.3287 -64.3287 -64.3274 -64.3274 -36.3952 -36.3952 -36.3948 -36.3948 -35.4483 -35.4483 -35.4483 -35.4483 -35.3804 -35.3804 -35.3793 -35.3793 -5.5322 -5.5322 -4.9479 -4.9479 -4.6126 -4.6126 -4.2137 -4.2137 -4.1305 -4.1305 -4.1145 -4.1145 -1.0353 -1.0353 0.3653 0.3653 2.0548 2.0548 2.1687 2.1687 2.7922 2.7922 2.9353 2.9353 2.9924 2.9924 3.5611 3.5611 4.0781 4.0781 4.1434 4.1434 4.2187 4.2187 4.2921 4.2921 4.5956 4.5956 4.9256 4.9256 5.0578 5.0578 5.2007 5.2007 5.4467 5.4467 5.5625 5.5625 6.1088 6.1088 6.2554 6.2554 6.6633 6.6633 6.8928 6.8928 6.9844 6.9844 7.1234 7.1234 7.2103 7.2103 7.8489 7.8489 8.4123 8.4123 8.4430 8.4430 8.5763 8.5763 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 0.9296 0.9296 0.0154 0.0154 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 = 0.0000-0.6443 0.6196 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5223 -5.5223 -4.7827 -4.7827 -4.6433 -4.6433 -4.4342 -4.4342 -4.2096 -4.2096 -4.0325 -4.0325 -0.9329 -0.9329 0.5166 0.5166 1.9444 1.9444 2.3728 2.3728 2.4687 2.4687 2.7334 2.7334 3.3255 3.3255 3.6186 3.6186 3.9044 3.9044 4.0672 4.0672 4.2481 4.2481 4.3846 4.3846 4.5851 4.5851 4.8255 4.8255 4.9916 4.9916 5.2923 5.2923 5.4955 5.4955 5.7311 5.7311 5.8698 5.8698 6.3824 6.3824 6.6561 6.6561 6.6947 6.6947 7.0469 7.0469 7.0802 7.0802 7.1257 7.1257 8.0327 8.0327 8.2225 8.2225 8.4714 8.4714 8.6112 8.6112 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6443-0.4285 ( 22180 PWs) bands (ev): -64.3282 -64.3282 -64.3275 -64.3275 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3803 -35.3803 -35.3794 -35.3794 -5.4465 -5.4465 -4.8933 -4.8933 -4.6750 -4.6750 -4.3656 -4.3656 -4.2392 -4.2392 -4.0356 -4.0356 -0.9308 -0.9308 0.4999 0.4999 2.0404 2.0404 2.3091 2.3091 2.8422 2.8422 3.0576 3.0576 3.3163 3.3163 3.5363 3.5363 3.9379 3.9379 4.0435 4.0435 4.1740 4.1740 4.3555 4.3555 4.3555 4.3555 4.6897 4.6897 4.9652 4.9652 5.0701 5.0701 5.1576 5.1576 5.4840 5.4840 5.8422 5.8422 6.3980 6.3980 6.7081 6.7081 6.8301 6.8301 7.0051 7.0051 7.1459 7.1459 7.1749 7.1749 7.8252 7.8252 8.2170 8.2170 8.5751 8.5751 8.7311 8.7311 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 0.9992 0.9992 0.0034 0.0034 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 = 0.2500-0.2032-0.1351 ( 22169 PWs) bands (ev): -64.3282 -64.3282 -64.3269 -64.3269 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.9087 -5.9087 -4.8183 -4.8183 -4.3709 -4.3709 -4.0724 -4.0724 -4.0319 -4.0319 -3.9843 -3.9843 -1.2668 -1.2668 0.3750 0.3750 1.7853 1.7853 1.9670 1.9670 2.0540 2.0540 2.6855 2.6855 3.0842 3.0842 3.6143 3.6143 3.8005 3.8005 4.0636 4.0636 4.3924 4.3924 4.6766 4.6766 4.8259 4.8259 4.9424 4.9424 5.1254 5.1254 5.2076 5.2076 5.5205 5.5205 5.8598 5.8598 6.3606 6.3606 6.6294 6.6294 6.7235 6.7235 6.8487 6.8487 6.9839 6.9839 7.0976 7.0976 7.1574 7.1574 8.1301 8.1301 8.2197 8.2197 8.4359 8.4359 8.6523 8.6523 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 0.9971 0.9971 0.0160 0.0160 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 = 0.2500-0.2032 0.2142 ( 22160 PWs) bands (ev): -64.3281 -64.3281 -64.3267 -64.3267 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.8770 -5.8770 -4.8741 -4.8741 -4.2885 -4.2885 -4.1285 -4.1285 -4.0950 -4.0950 -3.9662 -3.9662 -1.2320 -1.2320 0.4165 0.4165 1.8403 1.8403 2.0452 2.0452 2.0972 2.0972 2.6177 2.6177 3.1228 3.1228 3.5555 3.5555 3.9376 3.9376 4.1971 4.1971 4.3382 4.3382 4.4599 4.4599 4.7782 4.7782 4.8724 4.8724 4.9825 4.9825 5.2079 5.2079 5.5429 5.5429 5.8353 5.8353 6.1071 6.1071 6.7252 6.7252 6.7512 6.7512 6.8103 6.8103 7.0040 7.0040 7.0863 7.0863 7.2149 7.2149 8.0091 8.0091 8.3366 8.3366 8.3880 8.3880 8.4944 8.4944 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 0.9998 0.9998 0.0037 0.0037 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 = 0.2500-0.2032-0.8338 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5223 -5.5223 -4.7827 -4.7827 -4.6433 -4.6433 -4.4342 -4.4342 -4.2096 -4.2096 -4.0325 -4.0325 -0.9329 -0.9329 0.5166 0.5166 1.9444 1.9444 2.3728 2.3728 2.4687 2.4687 2.7334 2.7334 3.3255 3.3255 3.6186 3.6186 3.9044 3.9044 4.0672 4.0672 4.2481 4.2481 4.3846 4.3846 4.5851 4.5851 4.8255 4.8255 4.9916 4.9916 5.2923 5.2923 5.4955 5.4955 5.7311 5.7311 5.8698 5.8698 6.3824 6.3824 6.6561 6.6561 6.6947 6.6947 7.0469 7.0469 7.0802 7.0802 7.1257 7.1257 8.0327 8.0327 8.2225 8.2225 8.4714 8.4714 8.6112 8.6112 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2032-0.4845 ( 22160 PWs) bands (ev): -64.3279 -64.3279 -64.3270 -64.3270 -36.3951 -36.3951 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3803 -35.3803 -35.3792 -35.3792 -5.5897 -5.5897 -4.6597 -4.6597 -4.6529 -4.6529 -4.4060 -4.4060 -4.1595 -4.1595 -4.1269 -4.1269 -0.9524 -0.9524 0.4792 0.4792 1.9187 1.9187 2.2002 2.2002 2.3557 2.3557 2.7651 2.7651 3.5326 3.5326 3.6836 3.6836 3.8496 3.8496 4.0188 4.0188 4.2888 4.2888 4.4659 4.4659 4.5245 4.5245 4.8780 4.8780 4.9694 4.9694 5.2986 5.2986 5.5454 5.5454 5.7339 5.7339 6.1785 6.1785 6.3773 6.3773 6.5769 6.5769 6.7228 6.7228 7.0352 7.0352 7.0950 7.0950 7.1296 7.1296 8.1041 8.1041 8.2406 8.2406 8.4740 8.4740 8.7198 8.7198 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 0.0004 0.0004 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 0.1190-0.2702 ( 22160 PWs) bands (ev): -64.3281 -64.3281 -64.3267 -64.3267 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.8770 -5.8770 -4.8741 -4.8741 -4.2885 -4.2885 -4.1285 -4.1285 -4.0950 -4.0950 -3.9662 -3.9662 -1.2320 -1.2320 0.4165 0.4165 1.8403 1.8403 2.0452 2.0452 2.0972 2.0972 2.6177 2.6177 3.1228 3.1228 3.5555 3.5555 3.9376 3.9376 4.1971 4.1971 4.3382 4.3382 4.4599 4.4599 4.7782 4.7782 4.8724 4.8724 4.9825 4.9825 5.2079 5.2079 5.5429 5.5429 5.8353 5.8353 6.1071 6.1071 6.7252 6.7252 6.7512 6.7512 6.8103 6.8103 7.0040 7.0040 7.0863 7.0863 7.2149 7.2149 8.0091 8.0091 8.3366 8.3366 8.3880 8.3880 8.4944 8.4944 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 0.9998 0.9998 0.0037 0.0037 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 0.1190 0.0791 ( 22225 PWs) bands (ev): -64.3289 -64.3289 -64.3280 -64.3280 -36.3958 -36.3958 -36.3943 -36.3943 -35.4486 -35.4486 -35.4480 -35.4480 -35.3818 -35.3818 -35.3783 -35.3783 -6.0180 -6.0180 -5.0940 -5.0940 -3.9669 -3.9669 -3.9659 -3.9659 -3.9144 -3.9144 -3.9110 -3.9110 -1.4667 -1.4667 0.4422 0.4422 1.9419 1.9419 2.0000 2.0000 2.1876 2.1876 2.3574 2.3574 2.4872 2.4872 2.6702 2.6702 3.5888 3.5888 4.5022 4.5022 4.5375 4.5375 4.6609 4.6609 4.8990 4.8990 4.9091 4.9091 5.2207 5.2207 5.4486 5.4486 5.4704 5.4704 6.3029 6.3029 6.6480 6.6480 6.7090 6.7090 6.7217 6.7217 6.9030 6.9030 7.0064 7.0064 7.0961 7.0961 7.1203 7.1203 8.1221 8.1221 8.1404 8.1404 8.6502 8.6502 8.8870 8.8870 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 0.8613 0.8613 0.0031 0.0031 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 0.1190-0.9689 ( 22162 PWs) bands (ev): -64.3281 -64.3281 -64.3268 -64.3268 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.7746 -5.7746 -5.0381 -5.0381 -4.4133 -4.4133 -4.0979 -4.0979 -4.0056 -4.0056 -3.9421 -3.9421 -1.1957 -1.1957 0.4017 0.4017 1.9236 1.9236 2.1030 2.1030 2.3788 2.3788 2.7841 2.7841 3.1380 3.1380 3.5200 3.5200 3.6433 3.6433 4.0351 4.0351 4.1964 4.1964 4.6043 4.6043 4.7094 4.7094 4.8758 4.8758 5.0991 5.0991 5.2040 5.2040 5.2862 5.2862 5.6835 5.6835 5.9127 5.9127 6.6609 6.6609 6.8026 6.8026 6.8934 6.8934 6.9662 6.9662 7.1407 7.1407 7.3206 7.3206 7.9389 7.9389 8.1184 8.1184 8.2627 8.2627 8.6219 8.6219 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 0.9999 0.9999 0.9264 0.9264 0.0566 0.0566 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 0.1190-0.6196 ( 22170 PWs) bands (ev): -64.3280 -64.3280 -64.3272 -64.3272 -36.3952 -36.3952 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.4969 -5.4969 -4.8458 -4.8458 -4.7443 -4.7443 -4.2651 -4.2651 -4.1899 -4.1899 -4.0606 -4.0606 -0.9846 -0.9846 0.4317 0.4317 1.9830 1.9830 2.3420 2.3420 2.7416 2.7416 2.8831 2.8831 3.3008 3.3008 3.6268 3.6268 3.9851 3.9851 4.0969 4.0969 4.2324 4.2324 4.3146 4.3146 4.4459 4.4459 4.6965 4.6965 4.9997 4.9997 5.1231 5.1231 5.2799 5.2799 5.6585 5.6585 5.9010 5.9010 6.3407 6.3407 6.7162 6.7162 6.8445 6.8445 7.0315 7.0315 7.1251 7.1251 7.1894 7.1894 7.9434 7.9434 8.1284 8.1284 8.4826 8.4826 8.6412 8.6412 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 0.9978 0.9978 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 k = 0.2500-0.8475 0.1351 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5268 -5.5268 -4.7905 -4.7905 -4.5994 -4.5994 -4.4267 -4.4267 -4.2479 -4.2479 -4.0413 -4.0413 -0.8982 -0.8982 0.4827 0.4827 1.9072 1.9072 2.3743 2.3743 2.4469 2.4469 2.9251 2.9251 3.2765 3.2765 3.4169 3.4169 4.0354 4.0354 4.0954 4.0954 4.2945 4.2945 4.3846 4.3846 4.5193 4.5193 4.7544 4.7544 4.9217 4.9217 5.3173 5.3173 5.5041 5.5041 5.7734 5.7734 5.9428 5.9428 6.4183 6.4183 6.5559 6.5559 6.7584 6.7584 7.0056 7.0056 7.1211 7.1211 7.2597 7.2597 7.8095 7.8095 8.3601 8.3601 8.5191 8.5191 8.6108 8.6108 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 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 k = 0.2500-0.8475 0.4845 ( 22162 PWs) bands (ev): -64.3281 -64.3281 -64.3268 -64.3268 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.7746 -5.7746 -5.0381 -5.0381 -4.4133 -4.4133 -4.0979 -4.0979 -4.0056 -4.0056 -3.9421 -3.9421 -1.1957 -1.1957 0.4017 0.4017 1.9236 1.9236 2.1030 2.1030 2.3788 2.3788 2.7841 2.7841 3.1380 3.1380 3.5200 3.5200 3.6433 3.6433 4.0351 4.0351 4.1964 4.1964 4.6043 4.6043 4.7094 4.7094 4.8758 4.8758 5.0991 5.0991 5.2040 5.2040 5.2862 5.2862 5.6835 5.6835 5.9127 5.9127 6.6609 6.6609 6.8026 6.8026 6.8934 6.8934 6.9662 6.9662 7.1407 7.1407 7.3206 7.3206 7.9389 7.9389 8.1184 8.1184 8.2627 8.2627 8.6219 8.6219 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 0.9999 0.9999 0.9264 0.9264 0.0566 0.0566 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 = 0.2500-0.8475-0.5636 ( 22166 PWs) bands (ev): -64.3284 -64.3284 -64.3267 -64.3267 -36.3954 -36.3954 -36.3945 -36.3945 -35.4484 -35.4484 -35.4481 -35.4481 -35.3810 -35.3810 -35.3786 -35.3786 -5.7229 -5.7229 -5.1121 -5.1121 -4.3545 -4.3545 -4.1466 -4.1466 -4.0203 -4.0203 -3.9560 -3.9560 -1.1640 -1.1640 0.4485 0.4485 1.9613 1.9613 2.1166 2.1166 2.5576 2.5576 2.6969 2.6969 3.1772 3.1772 3.5389 3.5389 3.8569 3.8569 4.0323 4.0323 4.1720 4.1720 4.3083 4.3083 4.5429 4.5429 4.8017 4.8017 5.0087 5.0087 5.1512 5.1512 5.2872 5.2872 5.6761 5.6761 5.8837 5.8837 6.7336 6.7336 6.7929 6.7929 6.8501 6.8501 6.9845 6.9845 7.1261 7.1261 7.3424 7.3424 7.8725 7.8725 8.1411 8.1411 8.3518 8.3518 8.4905 8.4905 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 0.9967 0.9967 0.0153 0.0153 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 = 0.2500-0.8475-0.2142 ( 22166 PWs) bands (ev): -64.3281 -64.3281 -64.3271 -64.3271 -36.3951 -36.3951 -36.3947 -36.3947 -35.4482 -35.4482 -35.4481 -35.4481 -35.3803 -35.3803 -35.3793 -35.3793 -5.4417 -5.4417 -4.8681 -4.8681 -4.6502 -4.6502 -4.5173 -4.5173 -4.1582 -4.1582 -4.0249 -4.0249 -0.8823 -0.8823 0.5238 0.5238 1.9351 1.9351 2.4267 2.4267 2.6454 2.6454 2.8964 2.8964 3.2935 3.2935 3.5064 3.5064 3.6963 3.6963 4.1852 4.1852 4.2592 4.2592 4.4000 4.4000 4.5450 4.5450 4.7274 4.7274 4.8962 4.8962 5.0809 5.0809 5.4865 5.4865 5.7239 5.7239 5.8437 5.8437 6.4277 6.4277 6.6238 6.6238 6.7040 6.7040 7.0380 7.0380 7.1376 7.1376 7.2047 7.2047 7.8605 7.8605 8.2299 8.2299 8.5497 8.5497 8.6595 8.6595 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 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 k = 0.2500-0.5254 0.0000 ( 22160 PWs) bands (ev): -64.3279 -64.3279 -64.3270 -64.3270 -36.3951 -36.3951 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3803 -35.3803 -35.3792 -35.3792 -5.5897 -5.5897 -4.6597 -4.6597 -4.6529 -4.6529 -4.4060 -4.4060 -4.1595 -4.1595 -4.1269 -4.1269 -0.9524 -0.9524 0.4792 0.4792 1.9187 1.9187 2.2002 2.2002 2.3557 2.3557 2.7651 2.7651 3.5326 3.5326 3.6836 3.6836 3.8496 3.8496 4.0188 4.0188 4.2888 4.2888 4.4659 4.4659 4.5245 4.5245 4.8780 4.8780 4.9694 4.9694 5.2986 5.2986 5.5454 5.5454 5.7339 5.7339 6.1785 6.1785 6.3773 6.3773 6.5769 6.5769 6.7228 6.7228 7.0352 7.0352 7.0950 7.0950 7.1296 7.1296 8.1041 8.1041 8.2406 8.2406 8.4740 8.4740 8.7198 8.7198 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 0.0004 0.0004 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 = 0.2500-0.5254 0.3494 ( 22170 PWs) bands (ev): -64.3280 -64.3280 -64.3272 -64.3272 -36.3952 -36.3952 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.4969 -5.4969 -4.8458 -4.8458 -4.7443 -4.7443 -4.2651 -4.2651 -4.1899 -4.1899 -4.0606 -4.0606 -0.9846 -0.9846 0.4317 0.4317 1.9830 1.9830 2.3420 2.3420 2.7416 2.7416 2.8831 2.8831 3.3008 3.3008 3.6268 3.6268 3.9851 3.9851 4.0969 4.0969 4.2324 4.2324 4.3146 4.3146 4.4459 4.4459 4.6965 4.6965 4.9997 4.9997 5.1231 5.1231 5.2799 5.2799 5.6585 5.6585 5.9010 5.9010 6.3407 6.3407 6.7162 6.7162 6.8445 6.8445 7.0315 7.0315 7.1251 7.1251 7.1894 7.1894 7.9434 7.9434 8.1284 8.1284 8.4826 8.4826 8.6412 8.6412 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 0.9978 0.9978 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 k = 0.2500-0.5254-0.6987 ( 22166 PWs) bands (ev): -64.3281 -64.3281 -64.3271 -64.3271 -36.3951 -36.3951 -36.3947 -36.3947 -35.4482 -35.4482 -35.4481 -35.4481 -35.3803 -35.3803 -35.3793 -35.3793 -5.4417 -5.4417 -4.8681 -4.8681 -4.6502 -4.6502 -4.5173 -4.5173 -4.1582 -4.1582 -4.0249 -4.0249 -0.8823 -0.8823 0.5238 0.5238 1.9351 1.9351 2.4267 2.4267 2.6454 2.6454 2.8964 2.8964 3.2935 3.2935 3.5064 3.5064 3.6963 3.6963 4.1852 4.1852 4.2592 4.2592 4.4000 4.4000 4.5450 4.5450 4.7274 4.7274 4.8962 4.8962 5.0809 5.0809 5.4865 5.4865 5.7239 5.7239 5.8437 5.8437 6.4277 6.4277 6.6238 6.6238 6.7040 6.7040 7.0380 7.0380 7.1376 7.1376 7.2047 7.2047 7.8605 7.8605 8.2299 8.2299 8.5497 8.5497 8.6595 8.6595 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 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 k = 0.2500-0.5254-0.3494 ( 22170 PWs) bands (ev): -64.3280 -64.3280 -64.3272 -64.3272 -36.3952 -36.3952 -36.3947 -36.3947 -35.4483 -35.4483 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.4969 -5.4969 -4.8458 -4.8458 -4.7443 -4.7443 -4.2651 -4.2651 -4.1899 -4.1899 -4.0606 -4.0606 -0.9846 -0.9846 0.4317 0.4317 1.9830 1.9830 2.3420 2.3420 2.7416 2.7416 2.8831 2.8831 3.3008 3.3008 3.6268 3.6268 3.9851 3.9851 4.0969 4.0969 4.2324 4.2324 4.3146 4.3146 4.4459 4.4459 4.6965 4.6965 4.9997 4.9997 5.1231 5.1231 5.2799 5.2799 5.6585 5.6585 5.9010 5.9010 6.3407 6.3407 6.7162 6.7162 6.8445 6.8445 7.0315 7.0315 7.1251 7.1251 7.1894 7.1894 7.9434 7.9434 8.1284 8.1284 8.4826 8.4826 8.6412 8.6412 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 0.9978 0.9978 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 k =-0.5000 0.4064 0.2702 ( 22196 PWs) bands (ev): -64.3287 -64.3287 -64.3274 -64.3274 -36.3952 -36.3952 -36.3948 -36.3948 -35.4483 -35.4483 -35.4483 -35.4483 -35.3804 -35.3804 -35.3793 -35.3793 -5.5322 -5.5322 -4.9479 -4.9479 -4.6126 -4.6126 -4.2137 -4.2137 -4.1305 -4.1305 -4.1145 -4.1145 -1.0353 -1.0353 0.3653 0.3653 2.0548 2.0548 2.1687 2.1687 2.7922 2.7922 2.9353 2.9353 2.9924 2.9924 3.5611 3.5611 4.0781 4.0781 4.1434 4.1434 4.2187 4.2187 4.2921 4.2921 4.5956 4.5956 4.9256 4.9256 5.0578 5.0578 5.2007 5.2007 5.4467 5.4467 5.5625 5.5625 6.1088 6.1088 6.2554 6.2554 6.6633 6.6633 6.8928 6.8928 6.9844 6.9844 7.1234 7.1234 7.2103 7.2103 7.8489 7.8489 8.4123 8.4123 8.4430 8.4430 8.5763 8.5763 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 0.9296 0.9296 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4064 0.6196 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5268 -5.5268 -4.7905 -4.7905 -4.5994 -4.5994 -4.4267 -4.4267 -4.2479 -4.2479 -4.0413 -4.0413 -0.8982 -0.8982 0.4827 0.4827 1.9072 1.9072 2.3743 2.3743 2.4469 2.4469 2.9251 2.9251 3.2765 3.2765 3.4169 3.4169 4.0354 4.0354 4.0954 4.0954 4.2945 4.2945 4.3846 4.3846 4.5193 4.5193 4.7544 4.7544 4.9217 4.9217 5.3173 5.3173 5.5041 5.5041 5.7734 5.7734 5.9428 5.9428 6.4183 6.4183 6.5559 6.5559 6.7584 6.7584 7.0056 7.0056 7.1211 7.1211 7.2597 7.2597 7.8095 7.8095 8.3601 8.3601 8.5191 8.5191 8.6108 8.6108 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 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 k =-0.5000 0.4064-0.4285 ( 22180 PWs) bands (ev): -64.3282 -64.3282 -64.3275 -64.3275 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3803 -35.3803 -35.3794 -35.3794 -5.4465 -5.4465 -4.8933 -4.8933 -4.6750 -4.6750 -4.3656 -4.3656 -4.2392 -4.2392 -4.0356 -4.0356 -0.9308 -0.9308 0.4999 0.4999 2.0404 2.0404 2.3091 2.3091 2.8422 2.8422 3.0576 3.0576 3.3163 3.3163 3.5363 3.5363 3.9379 3.9379 4.0435 4.0435 4.1740 4.1740 4.3555 4.3555 4.3555 4.3555 4.6897 4.6897 4.9652 4.9652 5.0701 5.0701 5.1576 5.1576 5.4840 5.4840 5.8422 5.8422 6.3980 6.3980 6.7081 6.7081 6.8301 6.8301 7.0051 7.0051 7.1459 7.1459 7.1749 7.1749 7.8252 7.8252 8.2170 8.2170 8.5751 8.5751 8.7311 8.7311 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 0.9992 0.9992 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7286 0.1351 ( 22176 PWs) bands (ev): -64.3281 -64.3281 -64.3274 -64.3274 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3804 -35.3804 -35.3793 -35.3793 -5.5223 -5.5223 -4.7827 -4.7827 -4.6433 -4.6433 -4.4342 -4.4342 -4.2096 -4.2096 -4.0325 -4.0325 -0.9329 -0.9329 0.5166 0.5166 1.9444 1.9444 2.3728 2.3728 2.4687 2.4687 2.7334 2.7334 3.3255 3.3255 3.6186 3.6186 3.9044 3.9044 4.0672 4.0672 4.2481 4.2481 4.3846 4.3846 4.5851 4.5851 4.8255 4.8255 4.9916 4.9916 5.2923 5.2923 5.4955 5.4955 5.7311 5.7311 5.8698 5.8698 6.3824 6.3824 6.6561 6.6561 6.6947 6.6947 7.0469 7.0469 7.0802 7.0802 7.1257 7.1257 8.0327 8.0327 8.2225 8.2225 8.4714 8.4714 8.6112 8.6112 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7286 0.4845 ( 22162 PWs) bands (ev): -64.3281 -64.3281 -64.3268 -64.3268 -36.3954 -36.3954 -36.3944 -36.3944 -35.4484 -35.4484 -35.4480 -35.4480 -35.3810 -35.3810 -35.3786 -35.3786 -5.7746 -5.7746 -5.0381 -5.0381 -4.4133 -4.4133 -4.0979 -4.0979 -4.0056 -4.0056 -3.9421 -3.9421 -1.1957 -1.1957 0.4017 0.4017 1.9236 1.9236 2.1030 2.1030 2.3788 2.3788 2.7841 2.7841 3.1380 3.1380 3.5200 3.5200 3.6433 3.6433 4.0351 4.0351 4.1964 4.1964 4.6043 4.6043 4.7094 4.7094 4.8758 4.8758 5.0991 5.0991 5.2040 5.2040 5.2862 5.2862 5.6835 5.6835 5.9127 5.9127 6.6609 6.6609 6.8026 6.8026 6.8934 6.8934 6.9662 6.9662 7.1407 7.1407 7.3206 7.3206 7.9389 7.9389 8.1184 8.1184 8.2627 8.2627 8.6219 8.6219 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 0.9999 0.9999 0.9264 0.9264 0.0566 0.0566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7286-0.5636 ( 22166 PWs) bands (ev): -64.3284 -64.3284 -64.3267 -64.3267 -36.3954 -36.3954 -36.3945 -36.3945 -35.4484 -35.4484 -35.4481 -35.4481 -35.3810 -35.3810 -35.3786 -35.3786 -5.7229 -5.7229 -5.1121 -5.1121 -4.3545 -4.3545 -4.1466 -4.1466 -4.0203 -4.0203 -3.9560 -3.9560 -1.1640 -1.1640 0.4485 0.4485 1.9613 1.9613 2.1166 2.1166 2.5576 2.5576 2.6969 2.6969 3.1772 3.1772 3.5389 3.5389 3.8569 3.8569 4.0323 4.0323 4.1720 4.1720 4.3083 4.3083 4.5429 4.5429 4.8017 4.8017 5.0087 5.0087 5.1512 5.1512 5.2872 5.2872 5.6761 5.6761 5.8837 5.8837 6.7336 6.7336 6.7929 6.7929 6.8501 6.8501 6.9845 6.9845 7.1261 7.1261 7.3424 7.3424 7.8725 7.8725 8.1411 8.1411 8.3518 8.3518 8.4905 8.4905 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 0.9967 0.9967 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7286-0.2142 ( 22166 PWs) bands (ev): -64.3281 -64.3281 -64.3271 -64.3271 -36.3951 -36.3951 -36.3947 -36.3947 -35.4482 -35.4482 -35.4481 -35.4481 -35.3803 -35.3803 -35.3793 -35.3793 -5.4417 -5.4417 -4.8681 -4.8681 -4.6502 -4.6502 -4.5173 -4.5173 -4.1582 -4.1582 -4.0249 -4.0249 -0.8823 -0.8823 0.5238 0.5238 1.9351 1.9351 2.4267 2.4267 2.6454 2.6454 2.8964 2.8964 3.2935 3.2935 3.5064 3.5064 3.6963 3.6963 4.1852 4.1852 4.2592 4.2592 4.4000 4.4000 4.5450 4.5450 4.7274 4.7274 4.8962 4.8962 5.0809 5.0809 5.4865 5.4865 5.7239 5.7239 5.8437 5.8437 6.4277 6.4277 6.6238 6.6238 6.7040 6.7040 7.0380 7.0380 7.1376 7.1376 7.2047 7.2047 7.8605 7.8605 8.2299 8.2299 8.5497 8.5497 8.6595 8.6595 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 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 k =-0.5000-0.2379 0.5405 ( 22180 PWs) bands (ev): -64.3282 -64.3282 -64.3275 -64.3275 -36.3952 -36.3952 -36.3947 -36.3947 -35.4484 -35.4484 -35.4481 -35.4481 -35.3803 -35.3803 -35.3794 -35.3794 -5.4465 -5.4465 -4.8933 -4.8933 -4.6750 -4.6750 -4.3656 -4.3656 -4.2392 -4.2392 -4.0356 -4.0356 -0.9308 -0.9308 0.4999 0.4999 2.0404 2.0404 2.3091 2.3091 2.8422 2.8422 3.0576 3.0576 3.3163 3.3163 3.5363 3.5363 3.9379 3.9379 4.0435 4.0435 4.1740 4.1740 4.3555 4.3555 4.3555 4.3555 4.6897 4.6897 4.9652 4.9652 5.0701 5.0701 5.1576 5.1576 5.4840 5.4840 5.8422 5.8422 6.3980 6.3980 6.7081 6.7081 6.8301 6.8301 7.0051 7.0051 7.1459 7.1459 7.1749 7.1749 7.8252 7.8252 8.2170 8.2170 8.5751 8.5751 8.7311 8.7311 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 0.9992 0.9992 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2379 0.8898 ( 22166 PWs) bands (ev): -64.3284 -64.3284 -64.3267 -64.3267 -36.3954 -36.3954 -36.3945 -36.3945 -35.4484 -35.4484 -35.4481 -35.4481 -35.3810 -35.3810 -35.3786 -35.3786 -5.7229 -5.7229 -5.1121 -5.1121 -4.3545 -4.3545 -4.1466 -4.1466 -4.0203 -4.0203 -3.9560 -3.9560 -1.1640 -1.1640 0.4485 0.4485 1.9613 1.9613 2.1166 2.1166 2.5576 2.5576 2.6969 2.6969 3.1772 3.1772 3.5389 3.5389 3.8569 3.8569 4.0323 4.0323 4.1720 4.1720 4.3083 4.3083 4.5429 4.5429 4.8017 4.8017 5.0087 5.0087 5.1512 5.1512 5.2872 5.2872 5.6761 5.6761 5.8837 5.8837 6.7336 6.7336 6.7929 6.7929 6.8501 6.8501 6.9845 6.9845 7.1261 7.1261 7.3424 7.3424 7.8725 7.8725 8.1411 8.1411 8.3518 8.3518 8.4905 8.4905 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 0.9967 0.9967 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2379-0.1582 ( 22182 PWs) bands (ev): -64.3287 -64.3287 -64.3269 -64.3269 -36.3956 -36.3956 -36.3943 -36.3943 -35.4484 -35.4484 -35.4481 -35.4481 -35.3816 -35.3816 -35.3781 -35.3781 -5.8797 -5.8797 -5.3014 -5.3014 -3.9589 -3.9589 -3.9586 -3.9586 -3.9265 -3.9265 -3.9226 -3.9226 -1.4258 -1.4258 0.4842 0.4842 2.0390 2.0390 2.2894 2.2894 2.3648 2.3648 2.4299 2.4299 2.5392 2.5392 2.6877 2.6877 3.6922 3.6922 4.0852 4.0852 4.5746 4.5746 4.6233 4.6233 4.6351 4.6351 4.6633 4.6633 5.0523 5.0523 5.2226 5.2226 5.4316 5.4316 6.2097 6.2097 6.6282 6.6282 6.7277 6.7277 6.7472 6.7472 6.9076 6.9076 7.0601 7.0601 7.0661 7.0661 7.1140 7.1140 7.9532 7.9532 7.9753 7.9753 8.6242 8.6242 8.8997 8.8997 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 0.8156 0.8156 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 the Fermi energy is 6.9279 ev ! total energy = -536.61218107 Ry Harris-Foulkes estimate = -536.61218107 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.47735296 Ry hartree contribution = 177.65604430 Ry xc contribution = -151.31145459 Ry ewald contribution = -257.47917790 Ry smearing contrib. (-TS) = -0.00023992 Ry convergence has been achieved in 16 iterations Writing output data file CrSiTe3.save init_run : 9.96s CPU 10.18s WALL ( 1 calls) electrons : 445.67s CPU 448.92s WALL ( 1 calls) Called by init_run: wfcinit : 9.50s CPU 9.62s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 377.79s CPU 380.53s WALL ( 16 calls) sum_band : 65.06s CPU 65.50s WALL ( 16 calls) v_of_rho : 0.24s CPU 0.22s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.21s CPU 0.21s WALL ( 17 calls) newd : 2.56s CPU 2.60s WALL ( 17 calls) mix_rho : 0.12s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.07s CPU 1.11s WALL ( 1188 calls) cegterg : 360.17s CPU 362.63s WALL ( 576 calls) Called by sum_band: sum_band:bec : 5.69s CPU 5.72s WALL ( 576 calls) addusdens : 1.28s CPU 1.28s WALL ( 16 calls) Called by *egterg: h_psi : 294.37s CPU 296.70s WALL ( 2119 calls) s_psi : 12.58s CPU 12.64s WALL ( 2119 calls) g_psi : 0.28s CPU 0.31s WALL ( 1507 calls) cdiaghg : 34.70s CPU 34.87s WALL ( 2083 calls) cegterg:over : 9.70s CPU 9.64s WALL ( 1507 calls) cegterg:upda : 7.36s CPU 7.31s WALL ( 1507 calls) cegterg:last : 2.88s CPU 2.84s WALL ( 576 calls) cdiaghg:chol : 1.47s CPU 1.55s WALL ( 2083 calls) cdiaghg:inve : 1.03s CPU 1.01s WALL ( 2083 calls) cdiaghg:para : 2.08s CPU 2.14s WALL ( 4166 calls) Called by h_psi: h_psi:vloc : 264.46s CPU 267.04s WALL ( 2119 calls) h_psi:vnl : 29.37s CPU 29.17s WALL ( 2119 calls) add_vuspsi : 15.82s CPU 15.66s WALL ( 2119 calls) General routines calbec : 18.54s CPU 18.52s WALL ( 2695 calls) fft : 0.35s CPU 0.32s WALL ( 319 calls) fftw : 301.16s CPU 304.50s WALL ( 618872 calls) Parallel routines fft_scatter : 126.37s CPU 127.18s WALL ( 619191 calls) PWSCF : 7m48.80s CPU 7m55.45s WALL This run was terminated on: 13:28:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=