Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:17:22 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 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 2476 2476 355 Max 62 62 17 2480 2480 361 Sum 4393 4393 1215 178459 178459 25785 bravais-lattice index = 14 lattice parameter (alat) = 14.8669 a.u. unit-cell volume = 1846.4447 (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)= 14.866919 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.625465 celldm(5)= 0.625465 celldm(6)= 0.625465 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.625465 0.780252 0.000000 ) a(3) = ( 0.625465 0.300234 0.720176 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.801619 -0.534302 ) b(2) = ( 0.000000 1.281637 -0.534302 ) b(3) = ( 0.000000 0.000000 1.388550 ) 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ge 4.00 72.64000 Ge( 1.00) Te 6.00 127.60000 Te( 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 0.3471376), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6942751), wk = 0.0156250 k( 4) = ( 0.0000000 0.3204092 -0.1335756), wk = 0.0312500 k( 5) = ( 0.0000000 0.3204092 0.2135620), wk = 0.0312500 k( 6) = ( 0.0000000 0.3204092 -0.8278507), wk = 0.0312500 k( 7) = ( 0.0000000 0.3204092 -0.4807131), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6408184 0.2671511), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6408184 0.6142887), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6408184 -0.4271240), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2004047 -0.1335756), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2004047 0.2135620), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2004047 -0.8278507), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2004047 -0.4807131), wk = 0.0312500 k( 15) = ( 0.2500000 0.1200045 -0.2671511), wk = 0.0312500 k( 16) = ( 0.2500000 0.1200045 0.0799864), wk = 0.0312500 k( 17) = ( 0.2500000 0.1200045 -0.9614263), wk = 0.0312500 k( 18) = ( 0.2500000 0.1200045 -0.6142887), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8412232 0.1335756), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8412232 0.4807131), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8412232 -0.5606996), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8412232 -0.2135620), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5208140 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5208140 0.3471376), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5208140 -0.6942751), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5208140 -0.3471376), wk = 0.0312500 k( 27) = ( -0.5000000 0.4008095 0.2671511), wk = 0.0156250 k( 28) = ( -0.5000000 0.4008095 0.6142887), wk = 0.0312500 k( 29) = ( -0.5000000 0.4008095 -0.4271240), wk = 0.0156250 k( 30) = ( -0.5000000 0.7212187 0.1335756), wk = 0.0312500 k( 31) = ( -0.5000000 0.7212187 0.4807131), wk = 0.0312500 k( 32) = ( -0.5000000 0.7212187 -0.5606996), wk = 0.0312500 k( 33) = ( -0.5000000 0.7212187 -0.2135620), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2400089 0.5343022), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2400089 0.8814398), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2400089 -0.1599729), 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: 178459 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 644, 86) NL pseudopotentials 1.47 Mb ( 322, 300) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2479) G-vector shells 0.02 Mb ( 2193) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 644, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.79 Mb ( 300, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.99446, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 83.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 42.5 secs total energy = -530.58421431 Ry Harris-Foulkes estimate = -538.10899550 Ry estimated scf accuracy < 8.76515728 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 83.6 secs total energy = -531.49456790 Ry Harris-Foulkes estimate = -563.89569240 Ry estimated scf accuracy < 126.70450682 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 113.8 secs total energy = -536.28018648 Ry Harris-Foulkes estimate = -538.03840577 Ry estimated scf accuracy < 15.76637435 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 135.5 secs total energy = -537.27781181 Ry Harris-Foulkes estimate = -537.33140745 Ry estimated scf accuracy < 0.29911382 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 4.5 total cpu time spent up to now is 164.4 secs total energy = -537.32318457 Ry Harris-Foulkes estimate = -537.34139346 Ry estimated scf accuracy < 0.04695840 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 2.9 total cpu time spent up to now is 192.0 secs total energy = -537.33341866 Ry Harris-Foulkes estimate = -537.33636356 Ry estimated scf accuracy < 0.06887645 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 212.8 secs total energy = -537.33135235 Ry Harris-Foulkes estimate = -537.33474181 Ry estimated scf accuracy < 0.04777664 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.7 secs total energy = -537.33058771 Ry Harris-Foulkes estimate = -537.33242754 Ry estimated scf accuracy < 0.01131635 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 3.5 total cpu time spent up to now is 257.4 secs total energy = -537.33185771 Ry Harris-Foulkes estimate = -537.33216631 Ry estimated scf accuracy < 0.00318829 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 2.3 total cpu time spent up to now is 280.0 secs total energy = -537.33195197 Ry Harris-Foulkes estimate = -537.33200728 Ry estimated scf accuracy < 0.00029467 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 4.5 total cpu time spent up to now is 306.7 secs total energy = -537.33201310 Ry Harris-Foulkes estimate = -537.33203389 Ry estimated scf accuracy < 0.00017507 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 1.4 total cpu time spent up to now is 327.8 secs total energy = -537.33202343 Ry Harris-Foulkes estimate = -537.33202373 Ry estimated scf accuracy < 0.00000188 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 4.8 total cpu time spent up to now is 364.1 secs total energy = -537.33202558 Ry Harris-Foulkes estimate = -537.33202569 Ry estimated scf accuracy < 0.00000100 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 385.5 secs total energy = -537.33202558 Ry Harris-Foulkes estimate = -537.33202561 Ry estimated scf accuracy < 0.00000029 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 2.4 total cpu time spent up to now is 407.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22261 PWs) bands (ev): -64.2903 -64.2903 -64.2898 -64.2898 -36.3597 -36.3597 -36.3582 -36.3582 -35.4111 -35.4111 -35.4104 -35.4104 -35.3482 -35.3482 -35.3445 -35.3445 -6.2080 -6.2080 -4.9622 -4.9622 -3.9245 -3.9245 -3.9170 -3.9170 -3.8747 -3.8747 -3.8674 -3.8674 -2.0815 -2.0815 -0.1392 -0.1392 1.6753 1.6753 1.9465 1.9465 2.1544 2.1544 2.3239 2.3239 2.4674 2.4674 2.5827 2.5827 3.2738 3.2738 4.7890 4.7890 4.7964 4.7964 4.8242 4.8242 4.8858 4.8858 5.2516 5.2516 5.4086 5.4086 5.6369 5.6369 6.0823 6.0823 6.6981 6.6981 6.7448 6.7448 6.7746 6.7746 6.8119 6.8119 6.8177 6.8177 6.9672 6.9672 7.0715 7.0715 7.0768 7.0768 8.4079 8.4079 8.4088 8.4088 8.6330 8.6330 8.6731 8.6731 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 0.6666 0.6666 0.0009 0.0009 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3471 ( 22319 PWs) bands (ev): -64.2920 -64.2920 -64.2903 -64.2903 -36.3595 -36.3595 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -6.0059 -6.0059 -4.8555 -4.8555 -4.3675 -4.3675 -4.0442 -4.0442 -4.0041 -4.0041 -3.9515 -3.9515 -1.7838 -1.7838 -0.1506 -0.1506 1.8350 1.8350 1.9944 1.9944 2.0795 2.0795 2.7597 2.7597 3.0842 3.0842 3.5347 3.5347 3.7398 3.7398 4.0976 4.0976 4.4637 4.4637 4.6967 4.6967 4.8618 4.8618 4.9938 4.9938 5.1607 5.1607 5.2830 5.2830 5.6509 5.6509 5.9564 5.9564 6.4045 6.4045 6.6537 6.6537 6.7555 6.7555 6.9164 6.9164 7.0226 7.0226 7.0916 7.0916 7.1544 7.1544 8.1469 8.1469 8.2958 8.2958 8.5150 8.5150 8.6823 8.6823 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 0.9882 0.9882 0.0329 0.0329 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6943 ( 22340 PWs) bands (ev): -64.2918 -64.2918 -64.2914 -64.2914 -36.3594 -36.3594 -36.3589 -36.3589 -35.4112 -35.4112 -35.4110 -35.4110 -35.3470 -35.3470 -35.3459 -35.3459 -5.6457 -5.6457 -4.9731 -4.9731 -4.6294 -4.6294 -4.2031 -4.2031 -4.1264 -4.1264 -4.0663 -4.0663 -1.5318 -1.5318 -0.1382 -0.1382 2.1432 2.1432 2.1875 2.1875 2.8722 2.8722 2.9921 2.9921 3.0328 3.0328 3.6252 3.6252 4.0651 4.0651 4.1367 4.1367 4.2721 4.2721 4.2911 4.2911 4.6220 4.6220 4.9109 4.9109 5.1305 5.1305 5.1662 5.1662 5.5493 5.5493 5.6135 5.6135 6.1473 6.1473 6.2476 6.2476 6.7024 6.7024 6.9698 6.9698 7.0073 7.0073 7.1317 7.1317 7.1945 7.1945 7.8995 7.8995 8.3712 8.3713 8.4214 8.4214 8.5572 8.5572 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 0.6221 0.6221 0.0950 0.0950 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 0.3204-0.1336 ( 22319 PWs) bands (ev): -64.2920 -64.2920 -64.2903 -64.2903 -36.3595 -36.3595 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -6.0059 -6.0059 -4.8555 -4.8555 -4.3675 -4.3675 -4.0442 -4.0442 -4.0041 -4.0041 -3.9515 -3.9515 -1.7838 -1.7838 -0.1506 -0.1506 1.8350 1.8350 1.9944 1.9944 2.0795 2.0795 2.7597 2.7597 3.0842 3.0842 3.5347 3.5347 3.7398 3.7398 4.0976 4.0976 4.4637 4.4637 4.6967 4.6967 4.8618 4.8618 4.9938 4.9938 5.1608 5.1608 5.2830 5.2830 5.6509 5.6509 5.9564 5.9564 6.4046 6.4046 6.6537 6.6537 6.7555 6.7555 6.9163 6.9163 7.0226 7.0226 7.0917 7.0917 7.1544 7.1544 8.1469 8.1469 8.2958 8.2958 8.5150 8.5150 8.6823 8.6823 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 0.9882 0.9882 0.0329 0.0329 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3204 0.2136 ( 22273 PWs) bands (ev): -64.2911 -64.2911 -64.2897 -64.2897 -36.3594 -36.3594 -36.3585 -36.3585 -35.4111 -35.4111 -35.4107 -35.4107 -35.3474 -35.3474 -35.3452 -35.3452 -5.9733 -5.9733 -4.9149 -4.9149 -4.2758 -4.2758 -4.1025 -4.1025 -4.0733 -4.0733 -3.9415 -3.9415 -1.7425 -1.7425 -0.1167 -0.1167 1.8964 1.8964 2.0827 2.0827 2.1291 2.1291 2.6722 2.6722 3.1302 3.1302 3.4812 3.4812 3.8704 3.8704 4.3031 4.3031 4.3460 4.3460 4.5402 4.5402 4.7785 4.7785 4.9273 4.9273 5.0155 5.0155 5.2833 5.2833 5.6434 5.6434 5.9139 5.9139 6.1561 6.1561 6.7485 6.7485 6.7925 6.7925 6.8741 6.8741 7.0320 7.0320 7.0766 7.0766 7.2214 7.2214 7.9498 7.9498 8.3778 8.3778 8.4864 8.4864 8.5952 8.5952 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 0.9995 0.9995 0.0167 0.0167 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3204-0.8279 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6348 -5.6348 -4.8341 -4.8341 -4.5995 -4.5995 -4.4090 -4.4090 -4.2485 -4.2485 -4.0185 -4.0185 -1.3933 -1.3933 -0.0438 -0.0438 1.9763 1.9763 2.4693 2.4693 2.5000 2.5000 3.0211 3.0211 3.3007 3.3007 3.4678 3.4678 4.0577 4.0577 4.1109 4.1109 4.3194 4.3194 4.4106 4.4106 4.5508 4.5508 4.7416 4.7416 4.9252 4.9252 5.3583 5.3583 5.5355 5.5355 5.8242 5.8242 5.9663 5.9663 6.4357 6.4357 6.5918 6.5918 6.8250 6.8250 7.0196 7.0196 7.1020 7.1020 7.2748 7.2748 7.8505 7.8505 8.2993 8.2993 8.5159 8.5159 8.6183 8.6183 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 0.0407 0.0407 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 = 0.0000 0.3204-0.4807 ( 22296 PWs) bands (ev): -64.2912 -64.2912 -64.2905 -64.2905 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4109 -35.4109 -35.3469 -35.3469 -35.3459 -35.3459 -5.6967 -5.6967 -4.6931 -4.6931 -4.6757 -4.6757 -4.3742 -4.3742 -4.1536 -4.1536 -4.1073 -4.1073 -1.4493 -1.4493 -0.0444 -0.0444 1.9816 1.9816 2.2675 2.2675 2.3816 2.3816 2.8779 2.8779 3.5934 3.5934 3.7365 3.7365 3.8741 3.8741 4.0362 4.0362 4.2924 4.2924 4.4747 4.4747 4.5630 4.5630 4.9031 4.9031 4.9867 4.9867 5.3124 5.3124 5.5579 5.5579 5.7845 5.7845 6.2279 6.2279 6.4011 6.4011 6.6073 6.6073 6.7929 6.7929 7.0410 7.0410 7.0953 7.0953 7.1386 7.1386 8.0205 8.0205 8.3305 8.3305 8.4748 8.4748 8.6054 8.6054 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 0.0087 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6408 0.2672 ( 22340 PWs) bands (ev): -64.2918 -64.2918 -64.2914 -64.2914 -36.3594 -36.3594 -36.3589 -36.3589 -35.4112 -35.4112 -35.4110 -35.4110 -35.3470 -35.3470 -35.3459 -35.3459 -5.6457 -5.6457 -4.9731 -4.9731 -4.6294 -4.6294 -4.2031 -4.2031 -4.1264 -4.1264 -4.0663 -4.0663 -1.5318 -1.5318 -0.1382 -0.1382 2.1431 2.1431 2.1875 2.1875 2.8722 2.8722 2.9921 2.9921 3.0328 3.0328 3.6252 3.6252 4.0651 4.0651 4.1367 4.1367 4.2721 4.2721 4.2911 4.2911 4.6220 4.6220 4.9109 4.9109 5.1305 5.1305 5.1662 5.1662 5.5493 5.5493 5.6135 5.6135 6.1473 6.1473 6.2476 6.2476 6.7024 6.7024 6.9698 6.9698 7.0073 7.0073 7.1317 7.1317 7.1945 7.1945 7.8996 7.8996 8.3713 8.3713 8.4214 8.4214 8.5572 8.5572 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 0.6226 0.6226 0.0951 0.0951 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 = 0.0000-0.6408 0.6143 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6308 -5.6308 -4.8242 -4.8242 -4.6503 -4.6503 -4.4229 -4.4229 -4.1968 -4.1968 -4.0079 -4.0079 -1.4308 -1.4308 -0.0134 -0.0134 1.9968 1.9968 2.4355 2.4355 2.5515 2.5515 2.8693 2.8693 3.3393 3.3393 3.6582 3.6582 3.9213 3.9213 4.0931 4.0931 4.2953 4.2953 4.4180 4.4180 4.5735 4.5735 4.8231 4.8231 5.0021 5.0021 5.3232 5.3232 5.5305 5.5305 5.7887 5.7887 5.8919 5.8919 6.3973 6.3973 6.6872 6.6872 6.7637 6.7637 7.0609 7.0609 7.0965 7.0965 7.1147 7.1147 7.9014 7.9014 8.2658 8.2658 8.4793 8.4793 8.6099 8.6099 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 0.0020 0.0020 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 = 0.0000-0.6408-0.4271 ( 22282 PWs) bands (ev): -64.2909 -64.2909 -64.2904 -64.2904 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4108 -35.4108 -35.3468 -35.3468 -35.3458 -35.3458 -5.5628 -5.5628 -4.9109 -4.9109 -4.6860 -4.6860 -4.3880 -4.3880 -4.2037 -4.2037 -4.0188 -4.0188 -1.4132 -1.4132 -0.0302 -0.0302 2.1317 2.1317 2.3699 2.3699 2.9419 2.9419 3.1134 3.1134 3.3869 3.3869 3.6422 3.6422 3.9270 3.9270 4.0335 4.0335 4.1825 4.1825 4.3182 4.3182 4.4261 4.4261 4.7068 4.7068 4.9538 4.9538 5.1352 5.1352 5.1524 5.1524 5.5056 5.5056 5.8335 5.8335 6.4160 6.4160 6.7580 6.7580 6.8976 6.8976 7.0015 7.0015 7.1517 7.1517 7.1976 7.1976 7.8646 7.8646 8.2939 8.2939 8.5108 8.5108 8.5834 8.5834 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 0.9970 0.9970 0.1385 0.1385 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 = 0.2500-0.2004-0.1336 ( 22319 PWs) bands (ev): -64.2920 -64.2920 -64.2903 -64.2903 -36.3595 -36.3595 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -6.0059 -6.0059 -4.8555 -4.8555 -4.3675 -4.3675 -4.0442 -4.0442 -4.0041 -4.0041 -3.9515 -3.9515 -1.7838 -1.7838 -0.1506 -0.1506 1.8350 1.8350 1.9944 1.9944 2.0795 2.0795 2.7597 2.7597 3.0842 3.0842 3.5347 3.5347 3.7398 3.7398 4.0976 4.0976 4.4637 4.4637 4.6968 4.6968 4.8618 4.8618 4.9938 4.9938 5.1608 5.1608 5.2830 5.2830 5.6509 5.6509 5.9564 5.9564 6.4045 6.4045 6.6537 6.6537 6.7555 6.7555 6.9163 6.9163 7.0226 7.0226 7.0916 7.0916 7.1544 7.1544 8.1469 8.1469 8.2958 8.2958 8.5150 8.5150 8.6823 8.6823 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 0.9882 0.9882 0.0329 0.0329 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2004 0.2136 ( 22273 PWs) bands (ev): -64.2911 -64.2911 -64.2897 -64.2897 -36.3594 -36.3594 -36.3585 -36.3585 -35.4111 -35.4111 -35.4107 -35.4107 -35.3474 -35.3474 -35.3452 -35.3452 -5.9733 -5.9733 -4.9149 -4.9149 -4.2758 -4.2758 -4.1025 -4.1025 -4.0733 -4.0733 -3.9416 -3.9416 -1.7425 -1.7425 -0.1167 -0.1167 1.8964 1.8964 2.0827 2.0827 2.1291 2.1291 2.6722 2.6722 3.1302 3.1302 3.4812 3.4812 3.8704 3.8704 4.3031 4.3031 4.3460 4.3460 4.5402 4.5402 4.7785 4.7785 4.9273 4.9273 5.0155 5.0155 5.2833 5.2833 5.6434 5.6434 5.9139 5.9139 6.1561 6.1561 6.7485 6.7485 6.7925 6.7925 6.8742 6.8742 7.0320 7.0320 7.0766 7.0766 7.2214 7.2214 7.9498 7.9498 8.3778 8.3778 8.4864 8.4864 8.5952 8.5952 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 0.9995 0.9995 0.0167 0.0167 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2004-0.8279 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6307 -5.6307 -4.8242 -4.8242 -4.6503 -4.6503 -4.4229 -4.4229 -4.1968 -4.1968 -4.0079 -4.0079 -1.4307 -1.4307 -0.0134 -0.0134 1.9968 1.9968 2.4355 2.4355 2.5515 2.5515 2.8693 2.8693 3.3393 3.3393 3.6582 3.6582 3.9213 3.9213 4.0931 4.0931 4.2953 4.2953 4.4180 4.4180 4.5735 4.5735 4.8230 4.8230 5.0020 5.0020 5.3232 5.3232 5.5305 5.5305 5.7887 5.7887 5.8919 5.8919 6.3973 6.3973 6.6872 6.6872 6.7637 6.7637 7.0609 7.0609 7.0965 7.0965 7.1147 7.1147 7.9014 7.9014 8.2658 8.2658 8.4793 8.4793 8.6099 8.6099 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 0.0020 0.0020 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 = 0.2500-0.2004-0.4807 ( 22296 PWs) bands (ev): -64.2912 -64.2912 -64.2905 -64.2905 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4109 -35.4109 -35.3469 -35.3469 -35.3459 -35.3459 -5.6967 -5.6967 -4.6930 -4.6930 -4.6756 -4.6756 -4.3742 -4.3742 -4.1536 -4.1536 -4.1072 -4.1072 -1.4493 -1.4493 -0.0444 -0.0444 1.9816 1.9816 2.2675 2.2675 2.3816 2.3816 2.8779 2.8779 3.5934 3.5934 3.7366 3.7366 3.8741 3.8741 4.0362 4.0362 4.2924 4.2924 4.4747 4.4747 4.5630 4.5630 4.9031 4.9031 4.9867 4.9867 5.3124 5.3124 5.5579 5.5579 5.7845 5.7845 6.2279 6.2279 6.4011 6.4011 6.6073 6.6073 6.7929 6.7929 7.0410 7.0410 7.0953 7.0953 7.1386 7.1386 8.0205 8.0205 8.3305 8.3305 8.4748 8.4748 8.6054 8.6054 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 0.0087 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1200-0.2672 ( 22273 PWs) bands (ev): -64.2911 -64.2911 -64.2897 -64.2897 -36.3594 -36.3594 -36.3585 -36.3585 -35.4111 -35.4111 -35.4107 -35.4107 -35.3474 -35.3474 -35.3452 -35.3452 -5.9733 -5.9733 -4.9149 -4.9149 -4.2758 -4.2758 -4.1025 -4.1025 -4.0733 -4.0733 -3.9415 -3.9415 -1.7425 -1.7425 -0.1167 -0.1167 1.8964 1.8964 2.0827 2.0827 2.1291 2.1291 2.6722 2.6722 3.1302 3.1302 3.4812 3.4812 3.8704 3.8704 4.3031 4.3031 4.3460 4.3460 4.5402 4.5402 4.7785 4.7785 4.9273 4.9273 5.0155 5.0155 5.2833 5.2833 5.6434 5.6434 5.9139 5.9139 6.1561 6.1561 6.7485 6.7485 6.7925 6.7925 6.8742 6.8742 7.0320 7.0320 7.0766 7.0766 7.2214 7.2214 7.9498 7.9498 8.3778 8.3778 8.4864 8.4864 8.5952 8.5952 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 0.9995 0.9995 0.0167 0.0167 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1200 0.0800 ( 22351 PWs) bands (ev): -64.2921 -64.2921 -64.2913 -64.2913 -36.3600 -36.3600 -36.3584 -36.3584 -35.4115 -35.4115 -35.4108 -35.4108 -35.3483 -35.3483 -35.3447 -35.3447 -6.1097 -6.1097 -5.1444 -5.1444 -3.9227 -3.9227 -3.9152 -3.9152 -3.8808 -3.8808 -3.8736 -3.8736 -2.0251 -2.0251 -0.1238 -0.1238 1.9870 1.9870 2.0800 2.0800 2.2000 2.2000 2.3765 2.3765 2.4137 2.4137 2.6982 2.6982 3.4468 3.4468 4.5053 4.5053 4.5369 4.5369 4.8289 4.8289 4.9586 4.9586 4.9722 4.9722 5.3077 5.3077 5.5242 5.5242 5.5707 5.5707 6.4179 6.4179 6.7455 6.7455 6.7737 6.7737 6.8118 6.8118 6.9280 6.9280 7.0138 7.0138 7.0940 7.0940 7.1018 7.1018 8.2271 8.2271 8.2275 8.2275 8.6711 8.6711 8.7647 8.7647 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 0.9727 0.9727 0.0610 0.0610 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1200-0.9614 ( 22319 PWs) bands (ev): -64.2919 -64.2919 -64.2905 -64.2905 -36.3596 -36.3596 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8678 -5.8678 -5.0925 -5.0925 -4.4057 -4.4057 -4.0708 -4.0708 -3.9852 -3.9852 -3.9017 -3.9017 -1.7095 -1.7095 -0.1332 -0.1332 1.9521 1.9521 2.1292 2.1292 2.5039 2.5039 2.8598 2.8598 3.1555 3.1555 3.4831 3.4831 3.6260 3.6260 3.9589 3.9589 4.2453 4.2453 4.6194 4.6194 4.7418 4.7418 4.9351 4.9351 5.1353 5.1353 5.2511 5.2511 5.3267 5.3267 5.7796 5.7796 6.0294 6.0294 6.6828 6.6828 6.8267 6.8267 6.9656 6.9656 7.0012 7.0012 7.1211 7.1211 7.3333 7.3333 7.9133 7.9133 8.1729 8.1729 8.3444 8.3444 8.6485 8.6485 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 0.6920 0.6920 0.1405 0.1405 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 0.1200-0.6143 ( 22295 PWs) bands (ev): -64.2910 -64.2910 -64.2907 -64.2907 -36.3593 -36.3593 -36.3588 -36.3588 -35.4111 -35.4111 -35.4109 -35.4109 -35.3469 -35.3469 -35.3458 -35.3458 -5.6106 -5.6106 -4.8594 -4.8594 -4.7725 -4.7725 -4.2618 -4.2618 -4.1666 -4.1666 -4.0354 -4.0354 -1.4738 -1.4738 -0.0846 -0.0846 2.0638 2.0638 2.3945 2.3945 2.7738 2.7738 2.9683 2.9683 3.3755 3.3755 3.7396 3.7396 3.9525 3.9525 4.0754 4.0754 4.2671 4.2671 4.3267 4.3267 4.4976 4.4976 4.7165 4.7165 4.9890 4.9890 5.1535 5.1535 5.2972 5.2972 5.6833 5.6833 5.9308 5.9308 6.3471 6.3471 6.7543 6.7543 6.9090 6.9090 7.0444 7.0444 7.1488 7.1488 7.2000 7.2000 8.0039 8.0039 8.0940 8.0940 8.3651 8.3651 8.6416 8.6416 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 0.9931 0.9931 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 k = 0.2500-0.8412 0.1336 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6348 -5.6348 -4.8341 -4.8341 -4.5995 -4.5995 -4.4090 -4.4090 -4.2485 -4.2485 -4.0185 -4.0185 -1.3933 -1.3933 -0.0438 -0.0438 1.9763 1.9763 2.4693 2.4693 2.5000 2.5000 3.0211 3.0211 3.3007 3.3007 3.4678 3.4678 4.0577 4.0577 4.1109 4.1109 4.3194 4.3194 4.4106 4.4106 4.5508 4.5508 4.7416 4.7416 4.9252 4.9252 5.3583 5.3583 5.5355 5.5355 5.8242 5.8242 5.9663 5.9663 6.4357 6.4357 6.5918 6.5918 6.8250 6.8250 7.0196 7.0196 7.1020 7.1020 7.2748 7.2748 7.8505 7.8505 8.2993 8.2993 8.5159 8.5159 8.6183 8.6183 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 0.0407 0.0407 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 = 0.2500-0.8412 0.4807 ( 22319 PWs) bands (ev): -64.2919 -64.2919 -64.2905 -64.2905 -36.3596 -36.3596 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8678 -5.8678 -5.0925 -5.0925 -4.4057 -4.4057 -4.0708 -4.0708 -3.9852 -3.9852 -3.9017 -3.9017 -1.7095 -1.7095 -0.1332 -0.1332 1.9521 1.9521 2.1292 2.1292 2.5038 2.5038 2.8598 2.8598 3.1555 3.1555 3.4831 3.4831 3.6260 3.6260 3.9589 3.9589 4.2453 4.2453 4.6194 4.6194 4.7418 4.7418 4.9351 4.9351 5.1353 5.1353 5.2511 5.2511 5.3267 5.3267 5.7796 5.7796 6.0294 6.0294 6.6828 6.6828 6.8267 6.8267 6.9656 6.9656 7.0012 7.0012 7.1211 7.1211 7.3333 7.3333 7.9133 7.9133 8.1729 8.1729 8.3444 8.3444 8.6485 8.6485 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 0.6919 0.6919 0.1407 0.1407 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 = 0.2500-0.8412-0.5607 ( 22328 PWs) bands (ev): -64.2921 -64.2921 -64.2907 -64.2907 -36.3596 -36.3596 -36.3587 -36.3587 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8147 -5.8147 -5.1698 -5.1698 -4.3392 -4.3392 -4.1203 -4.1203 -4.0077 -4.0077 -3.9221 -3.9221 -1.6712 -1.6712 -0.0962 -0.0962 1.9846 1.9846 2.1649 2.1649 2.6760 2.6760 2.7972 2.7972 3.1972 3.1972 3.4872 3.4872 3.8631 3.8631 4.0233 4.0233 4.1824 4.1824 4.3290 4.3290 4.5060 4.5060 4.8356 4.8356 5.0518 5.0518 5.1818 5.1818 5.3649 5.3649 5.7721 5.7721 5.9871 5.9871 6.7576 6.7576 6.8218 6.8218 6.9124 6.9124 7.0189 7.0189 7.1119 7.1119 7.3478 7.3478 7.8069 7.8069 8.2357 8.2357 8.4058 8.4058 8.5455 8.5455 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 0.9912 0.9912 0.0428 0.0428 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 = 0.2500-0.8412-0.2136 ( 22328 PWs) bands (ev): -64.2920 -64.2920 -64.2909 -64.2909 -36.3593 -36.3593 -36.3590 -36.3590 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.5534 -5.5534 -4.9152 -4.9152 -4.6359 -4.6359 -4.5249 -4.5249 -4.1475 -4.1475 -3.9974 -3.9974 -1.3785 -1.3785 -0.0103 -0.0103 1.9946 1.9946 2.5275 2.5275 2.7465 2.7465 3.0020 3.0020 3.3524 3.3524 3.4993 3.4993 3.7429 3.7429 4.2090 4.2090 4.2749 4.2749 4.4452 4.4452 4.5547 4.5547 4.6909 4.6909 4.8931 4.8931 5.0731 5.0731 5.5221 5.5221 5.7698 5.7698 5.9116 5.9116 6.4397 6.4397 6.6597 6.6597 6.7475 6.7475 7.0652 7.0652 7.1177 7.1177 7.2238 7.2238 7.8101 7.8101 8.2878 8.2878 8.5261 8.5261 8.6315 8.6315 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5208-0.0000 ( 22296 PWs) bands (ev): -64.2912 -64.2912 -64.2905 -64.2905 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4109 -35.4109 -35.3469 -35.3469 -35.3459 -35.3459 -5.6967 -5.6967 -4.6930 -4.6930 -4.6756 -4.6756 -4.3742 -4.3742 -4.1536 -4.1536 -4.1073 -4.1073 -1.4493 -1.4493 -0.0444 -0.0444 1.9816 1.9816 2.2675 2.2675 2.3816 2.3816 2.8779 2.8779 3.5934 3.5934 3.7366 3.7366 3.8741 3.8741 4.0362 4.0362 4.2924 4.2924 4.4747 4.4747 4.5630 4.5630 4.9031 4.9031 4.9867 4.9867 5.3124 5.3124 5.5579 5.5579 5.7845 5.7845 6.2279 6.2279 6.4011 6.4011 6.6073 6.6073 6.7929 6.7929 7.0410 7.0410 7.0953 7.0953 7.1386 7.1386 8.0205 8.0205 8.3305 8.3305 8.4748 8.4748 8.6054 8.6054 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 0.0087 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5208 0.3471 ( 22295 PWs) bands (ev): -64.2910 -64.2910 -64.2907 -64.2907 -36.3593 -36.3593 -36.3588 -36.3588 -35.4111 -35.4111 -35.4109 -35.4109 -35.3469 -35.3469 -35.3458 -35.3458 -5.6106 -5.6106 -4.8594 -4.8594 -4.7725 -4.7725 -4.2618 -4.2618 -4.1666 -4.1666 -4.0354 -4.0354 -1.4738 -1.4738 -0.0846 -0.0846 2.0638 2.0638 2.3945 2.3945 2.7738 2.7738 2.9683 2.9683 3.3755 3.3755 3.7396 3.7396 3.9525 3.9525 4.0754 4.0754 4.2671 4.2671 4.3267 4.3267 4.4976 4.4976 4.7165 4.7165 4.9890 4.9890 5.1535 5.1535 5.2972 5.2972 5.6833 5.6833 5.9308 5.9308 6.3471 6.3471 6.7543 6.7543 6.9090 6.9090 7.0444 7.0444 7.1488 7.1488 7.2000 7.2000 8.0039 8.0039 8.0940 8.0940 8.3651 8.3651 8.6416 8.6416 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 0.9931 0.9931 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 k = 0.2500-0.5208-0.6943 ( 22328 PWs) bands (ev): -64.2920 -64.2920 -64.2909 -64.2909 -36.3593 -36.3593 -36.3590 -36.3590 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.5534 -5.5534 -4.9152 -4.9152 -4.6359 -4.6359 -4.5249 -4.5249 -4.1475 -4.1475 -3.9974 -3.9974 -1.3785 -1.3785 -0.0103 -0.0103 1.9946 1.9946 2.5275 2.5275 2.7465 2.7465 3.0020 3.0020 3.3524 3.3524 3.4993 3.4993 3.7429 3.7429 4.2090 4.2090 4.2749 4.2749 4.4452 4.4452 4.5547 4.5547 4.6909 4.6909 4.8931 4.8931 5.0731 5.0731 5.5221 5.5221 5.7698 5.7698 5.9116 5.9116 6.4397 6.4397 6.6597 6.6597 6.7475 6.7475 7.0652 7.0652 7.1177 7.1177 7.2238 7.2238 7.8101 7.8101 8.2878 8.2878 8.5261 8.5261 8.6315 8.6315 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5208-0.3471 ( 22295 PWs) bands (ev): -64.2910 -64.2910 -64.2907 -64.2907 -36.3593 -36.3593 -36.3588 -36.3588 -35.4111 -35.4111 -35.4109 -35.4109 -35.3469 -35.3469 -35.3458 -35.3458 -5.6106 -5.6106 -4.8594 -4.8594 -4.7725 -4.7725 -4.2618 -4.2618 -4.1666 -4.1666 -4.0354 -4.0354 -1.4738 -1.4738 -0.0846 -0.0846 2.0638 2.0638 2.3945 2.3945 2.7738 2.7738 2.9683 2.9683 3.3755 3.3755 3.7396 3.7396 3.9525 3.9525 4.0754 4.0754 4.2671 4.2671 4.3267 4.3267 4.4976 4.4976 4.7165 4.7165 4.9890 4.9890 5.1535 5.1535 5.2972 5.2972 5.6833 5.6833 5.9308 5.9308 6.3471 6.3471 6.7544 6.7544 6.9090 6.9090 7.0444 7.0444 7.1488 7.1488 7.2000 7.2000 8.0040 8.0040 8.0940 8.0940 8.3651 8.3651 8.6416 8.6416 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 0.9931 0.9931 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 k =-0.5000 0.4008 0.2672 ( 22340 PWs) bands (ev): -64.2918 -64.2918 -64.2914 -64.2914 -36.3594 -36.3594 -36.3589 -36.3589 -35.4112 -35.4112 -35.4110 -35.4110 -35.3470 -35.3470 -35.3459 -35.3459 -5.6457 -5.6457 -4.9731 -4.9731 -4.6294 -4.6294 -4.2031 -4.2031 -4.1264 -4.1264 -4.0663 -4.0663 -1.5318 -1.5318 -0.1382 -0.1382 2.1431 2.1431 2.1875 2.1875 2.8722 2.8722 2.9921 2.9921 3.0328 3.0328 3.6252 3.6252 4.0651 4.0651 4.1367 4.1367 4.2721 4.2721 4.2911 4.2911 4.6220 4.6220 4.9109 4.9109 5.1305 5.1305 5.1662 5.1662 5.5493 5.5493 5.6135 5.6135 6.1473 6.1473 6.2476 6.2476 6.7024 6.7024 6.9698 6.9698 7.0073 7.0073 7.1317 7.1317 7.1945 7.1945 7.8996 7.8996 8.3713 8.3713 8.4214 8.4214 8.5572 8.5572 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 0.6225 0.6225 0.0949 0.0949 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 0.4008 0.6143 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6348 -5.6348 -4.8341 -4.8341 -4.5995 -4.5995 -4.4090 -4.4090 -4.2484 -4.2484 -4.0186 -4.0186 -1.3933 -1.3933 -0.0438 -0.0438 1.9763 1.9763 2.4693 2.4693 2.5000 2.5000 3.0211 3.0211 3.3007 3.3007 3.4678 3.4678 4.0577 4.0577 4.1109 4.1109 4.3194 4.3194 4.4106 4.4106 4.5508 4.5508 4.7416 4.7416 4.9252 4.9252 5.3582 5.3582 5.5355 5.5355 5.8242 5.8242 5.9663 5.9663 6.4357 6.4357 6.5919 6.5919 6.8250 6.8250 7.0196 7.0196 7.1020 7.1020 7.2748 7.2748 7.8505 7.8505 8.2993 8.2993 8.5159 8.5159 8.6183 8.6183 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 0.0407 0.0407 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 =-0.5000 0.4008-0.4271 ( 22282 PWs) bands (ev): -64.2909 -64.2909 -64.2904 -64.2904 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4108 -35.4108 -35.3468 -35.3468 -35.3458 -35.3458 -5.5628 -5.5628 -4.9108 -4.9108 -4.6860 -4.6860 -4.3880 -4.3880 -4.2037 -4.2037 -4.0188 -4.0188 -1.4132 -1.4132 -0.0302 -0.0302 2.1317 2.1317 2.3699 2.3699 2.9419 2.9419 3.1134 3.1134 3.3869 3.3869 3.6422 3.6422 3.9270 3.9270 4.0336 4.0336 4.1825 4.1825 4.3182 4.3182 4.4261 4.4261 4.7068 4.7068 4.9538 4.9538 5.1352 5.1352 5.1524 5.1524 5.5056 5.5056 5.8335 5.8335 6.4160 6.4160 6.7580 6.7580 6.8976 6.8976 7.0015 7.0015 7.1517 7.1517 7.1976 7.1976 7.8646 7.8646 8.2939 8.2939 8.5107 8.5107 8.5834 8.5834 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 0.9970 0.9970 0.1384 0.1384 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 0.7212 0.1336 ( 22324 PWs) bands (ev): -64.2918 -64.2918 -64.2909 -64.2909 -36.3593 -36.3593 -36.3589 -36.3589 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.6308 -5.6308 -4.8242 -4.8242 -4.6503 -4.6503 -4.4229 -4.4229 -4.1968 -4.1968 -4.0079 -4.0079 -1.4308 -1.4308 -0.0134 -0.0134 1.9968 1.9968 2.4355 2.4355 2.5515 2.5515 2.8693 2.8693 3.3393 3.3393 3.6582 3.6582 3.9213 3.9213 4.0931 4.0931 4.2953 4.2953 4.4180 4.4180 4.5735 4.5735 4.8231 4.8231 5.0020 5.0020 5.3232 5.3232 5.5305 5.5305 5.7887 5.7887 5.8919 5.8919 6.3973 6.3973 6.6872 6.6872 6.7637 6.7637 7.0609 7.0609 7.0965 7.0965 7.1147 7.1147 7.9014 7.9014 8.2658 8.2658 8.4793 8.4794 8.6099 8.6099 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 0.0020 0.0020 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 =-0.5000 0.7212 0.4807 ( 22319 PWs) bands (ev): -64.2919 -64.2919 -64.2905 -64.2905 -36.3596 -36.3596 -36.3586 -36.3586 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8678 -5.8678 -5.0925 -5.0925 -4.4057 -4.4057 -4.0708 -4.0708 -3.9852 -3.9852 -3.9017 -3.9017 -1.7095 -1.7095 -0.1332 -0.1332 1.9521 1.9521 2.1292 2.1292 2.5039 2.5039 2.8598 2.8598 3.1555 3.1555 3.4831 3.4831 3.6260 3.6260 3.9589 3.9589 4.2453 4.2453 4.6194 4.6194 4.7418 4.7418 4.9351 4.9351 5.1353 5.1353 5.2511 5.2511 5.3267 5.3267 5.7796 5.7796 6.0294 6.0294 6.6828 6.6828 6.8267 6.8267 6.9656 6.9656 7.0012 7.0012 7.1211 7.1211 7.3333 7.3333 7.9133 7.9133 8.1729 8.1729 8.3444 8.3444 8.6485 8.6485 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 0.6921 0.6921 0.1406 0.1406 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 0.7212-0.5607 ( 22328 PWs) bands (ev): -64.2921 -64.2921 -64.2907 -64.2907 -36.3596 -36.3596 -36.3587 -36.3587 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8147 -5.8147 -5.1698 -5.1698 -4.3392 -4.3392 -4.1203 -4.1203 -4.0077 -4.0077 -3.9221 -3.9221 -1.6712 -1.6712 -0.0962 -0.0962 1.9846 1.9846 2.1649 2.1649 2.6760 2.6760 2.7972 2.7972 3.1972 3.1972 3.4872 3.4872 3.8631 3.8631 4.0233 4.0233 4.1824 4.1824 4.3290 4.3290 4.5060 4.5060 4.8356 4.8356 5.0518 5.0518 5.1818 5.1818 5.3648 5.3648 5.7721 5.7721 5.9871 5.9871 6.7576 6.7576 6.8218 6.8218 6.9124 6.9124 7.0189 7.0189 7.1119 7.1119 7.3478 7.3478 7.8070 7.8070 8.2357 8.2357 8.4058 8.4058 8.5454 8.5454 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 0.9912 0.9912 0.0428 0.0428 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 0.7212-0.2136 ( 22328 PWs) bands (ev): -64.2920 -64.2920 -64.2909 -64.2909 -36.3593 -36.3593 -36.3590 -36.3590 -35.4111 -35.4111 -35.4110 -35.4110 -35.3469 -35.3469 -35.3460 -35.3460 -5.5534 -5.5534 -4.9152 -4.9152 -4.6359 -4.6359 -4.5248 -4.5248 -4.1475 -4.1475 -3.9974 -3.9974 -1.3785 -1.3785 -0.0103 -0.0103 1.9946 1.9946 2.5275 2.5275 2.7465 2.7465 3.0020 3.0020 3.3524 3.3524 3.4993 3.4993 3.7429 3.7429 4.2090 4.2090 4.2749 4.2749 4.4452 4.4452 4.5547 4.5547 4.6909 4.6909 4.8931 4.8931 5.0731 5.0731 5.5221 5.5221 5.7698 5.7698 5.9116 5.9116 6.4397 6.4397 6.6597 6.6597 6.7475 6.7475 7.0652 7.0652 7.1177 7.1177 7.2238 7.2238 7.8101 7.8101 8.2878 8.2878 8.5261 8.5261 8.6316 8.6316 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2400 0.5343 ( 22282 PWs) bands (ev): -64.2909 -64.2909 -64.2904 -64.2904 -36.3592 -36.3592 -36.3588 -36.3588 -35.4110 -35.4110 -35.4108 -35.4108 -35.3468 -35.3468 -35.3458 -35.3458 -5.5628 -5.5628 -4.9109 -4.9109 -4.6860 -4.6860 -4.3881 -4.3881 -4.2037 -4.2037 -4.0188 -4.0188 -1.4132 -1.4132 -0.0302 -0.0302 2.1317 2.1317 2.3699 2.3699 2.9419 2.9419 3.1134 3.1134 3.3869 3.3869 3.6422 3.6422 3.9270 3.9270 4.0336 4.0336 4.1825 4.1825 4.3182 4.3182 4.4261 4.4261 4.7068 4.7068 4.9538 4.9538 5.1352 5.1352 5.1524 5.1524 5.5056 5.5056 5.8335 5.8335 6.4160 6.4160 6.7580 6.7580 6.8976 6.8976 7.0015 7.0015 7.1517 7.1517 7.1976 7.1976 7.8646 7.8646 8.2939 8.2939 8.5108 8.5108 8.5834 8.5834 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 0.9970 0.9970 0.1385 0.1385 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 =-0.5000-0.2400 0.8814 ( 22328 PWs) bands (ev): -64.2921 -64.2921 -64.2907 -64.2907 -36.3596 -36.3596 -36.3587 -36.3587 -35.4112 -35.4112 -35.4109 -35.4109 -35.3476 -35.3476 -35.3453 -35.3453 -5.8147 -5.8147 -5.1698 -5.1698 -4.3392 -4.3392 -4.1203 -4.1203 -4.0077 -4.0077 -3.9221 -3.9221 -1.6712 -1.6712 -0.0962 -0.0962 1.9846 1.9846 2.1649 2.1649 2.6760 2.6760 2.7972 2.7972 3.1972 3.1972 3.4872 3.4872 3.8631 3.8631 4.0234 4.0234 4.1824 4.1824 4.3290 4.3290 4.5060 4.5060 4.8356 4.8356 5.0518 5.0518 5.1818 5.1818 5.3649 5.3649 5.7721 5.7721 5.9871 5.9871 6.7576 6.7576 6.8218 6.8218 6.9124 6.9124 7.0189 7.0189 7.1119 7.1119 7.3478 7.3478 7.8070 7.8070 8.2357 8.2357 8.4058 8.4058 8.5454 8.5454 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 0.9912 0.9912 0.0427 0.0427 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 =-0.5000-0.2400-0.1600 ( 22332 PWs) bands (ev): -64.2924 -64.2924 -64.2905 -64.2905 -36.3597 -36.3597 -36.3585 -36.3585 -35.4112 -35.4112 -35.4110 -35.4110 -35.3480 -35.3480 -35.3449 -35.3449 -5.9650 -5.9650 -5.3666 -5.3666 -3.9191 -3.9191 -3.9114 -3.9114 -3.8887 -3.8887 -3.8819 -3.8819 -1.9796 -1.9796 -0.0965 -0.0965 2.0813 2.0813 2.2709 2.2709 2.3421 2.3421 2.4297 2.4297 2.7056 2.7056 2.7670 2.7670 3.5659 3.5659 4.0821 4.0821 4.5158 4.5158 4.5417 4.5417 4.7749 4.7749 4.7924 4.7924 5.1096 5.1096 5.3030 5.3030 5.5319 5.5319 6.3407 6.3407 6.7824 6.7824 6.7896 6.7896 6.8063 6.8063 6.9365 6.9365 7.0480 7.0480 7.0653 7.0653 7.0974 7.0974 8.0387 8.0387 8.0504 8.0504 8.7258 8.7258 8.7517 8.7517 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 0.9502 0.9502 0.0052 0.0052 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9766 ev ! total energy = -537.33202560 Ry Harris-Foulkes estimate = -537.33202560 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.34791259 Ry hartree contribution = 176.67006543 Ry xc contribution = -152.26848190 Ry ewald contribution = -258.38516056 Ry smearing contrib. (-TS) = -0.00053598 Ry convergence has been achieved in 15 iterations Writing output data file CrGeTe3.save init_run : 9.77s CPU 9.93s WALL ( 1 calls) electrons : 393.53s CPU 396.16s WALL ( 1 calls) Called by init_run: wfcinit : 9.34s CPU 9.43s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 335.11s CPU 337.28s WALL ( 15 calls) sum_band : 56.37s CPU 56.77s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.19s CPU 0.19s WALL ( 16 calls) newd : 1.78s CPU 1.80s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.90s CPU 1.02s WALL ( 1116 calls) cegterg : 320.89s CPU 322.78s WALL ( 540 calls) Called by sum_band: sum_band:bec : 3.84s CPU 3.83s WALL ( 540 calls) addusdens : 0.74s CPU 0.74s WALL ( 15 calls) Called by *egterg: h_psi : 259.12s CPU 260.97s WALL ( 2095 calls) s_psi : 9.48s CPU 9.47s WALL ( 2095 calls) g_psi : 0.28s CPU 0.29s WALL ( 1519 calls) cdiaghg : 34.74s CPU 34.76s WALL ( 2059 calls) cegterg:over : 8.80s CPU 8.94s WALL ( 1519 calls) cegterg:upda : 6.90s CPU 6.91s WALL ( 1519 calls) cegterg:last : 2.68s CPU 2.68s WALL ( 540 calls) cdiaghg:chol : 1.57s CPU 1.51s WALL ( 2059 calls) cdiaghg:inve : 1.08s CPU 0.99s WALL ( 2059 calls) cdiaghg:para : 2.09s CPU 2.11s WALL ( 4118 calls) Called by h_psi: h_psi:vloc : 235.74s CPU 237.55s WALL ( 2095 calls) h_psi:vnl : 22.90s CPU 22.94s WALL ( 2095 calls) add_vuspsi : 11.77s CPU 11.79s WALL ( 2095 calls) General routines calbec : 15.27s CPU 15.32s WALL ( 2635 calls) fft : 0.32s CPU 0.31s WALL ( 300 calls) fftw : 268.53s CPU 270.37s WALL ( 566336 calls) Parallel routines fft_scatter : 108.00s CPU 107.91s WALL ( 566636 calls) PWSCF : 6m56.19s CPU 7m 2.31s WALL This run was terminated on: 12:24:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=