Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:19:44 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 67 67 18 2749 2749 391 Max 68 68 19 2754 2754 394 Sum 4845 4845 1327 198037 198037 28235 bravais-lattice index = 14 lattice parameter (alat) = 15.5902 a.u. unit-cell volume = 2047.9077 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 162.00 number of Kohn-Sham states= 194 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)= 15.590239 celldm(2)= 0.781818 celldm(3)= 0.782909 celldm(4)= 0.469472 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.781818 0.000000 ) a(3) = ( 0.000000 0.367554 0.691268 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.279070 -0.680093 ) b(3) = ( 0.000000 0.000000 1.446618 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 4 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 1.00) Mn 15.00 54.93800 Mn( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3616544), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.7233088), wk = 0.0208333 k( 4) = ( 0.0000000 0.3197674 -0.1700234), wk = 0.0416667 k( 5) = ( 0.0000000 0.3197674 0.1916310), wk = 0.0416667 k( 6) = ( 0.0000000 0.3197674 -0.8933322), wk = 0.0416667 k( 7) = ( 0.0000000 0.3197674 -0.5316778), wk = 0.0416667 k( 8) = ( 0.0000000 -0.6395349 0.3400467), wk = 0.0208333 k( 9) = ( 0.0000000 -0.6395349 0.7017011), wk = 0.0416667 k( 10) = ( 0.0000000 -0.6395349 -0.3832621), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3616544), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.7233088), wk = 0.0416667 k( 14) = ( 0.3333333 0.3197674 -0.1700234), wk = 0.0833333 k( 15) = ( 0.3333333 0.3197674 0.1916310), wk = 0.0833333 k( 16) = ( 0.3333333 0.3197674 -0.8933322), wk = 0.0833333 k( 17) = ( 0.3333333 0.3197674 -0.5316778), wk = 0.0833333 k( 18) = ( 0.3333333 -0.6395349 0.3400467), wk = 0.0416667 k( 19) = ( 0.3333333 -0.6395349 0.7017011), wk = 0.0833333 k( 20) = ( 0.3333333 -0.6395349 -0.3832621), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 198037 G-vectors FFT dimensions: ( 90, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 712, 194) NL pseudopotentials 1.98 Mb ( 356, 364) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2750) G-vector shells 0.02 Mb ( 2609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.43 Mb ( 712, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 2.16 Mb ( 364, 2, 194) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 161.99067, renormalised to 162.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 114.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -1343.75659470 Ry Harris-Foulkes estimate = -1346.42838852 Ry estimated scf accuracy < 3.64358286 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.9 total cpu time spent up to now is 67.3 secs total energy = -1342.10146895 Ry Harris-Foulkes estimate = -1347.37997257 Ry estimated scf accuracy < 14.49446674 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.2 total cpu time spent up to now is 100.4 secs total energy = -1343.64885670 Ry Harris-Foulkes estimate = -1347.29180643 Ry estimated scf accuracy < 35.09781203 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.2 total cpu time spent up to now is 125.4 secs total energy = -1345.44651781 Ry Harris-Foulkes estimate = -1345.57080628 Ry estimated scf accuracy < 0.44370600 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 4.3 total cpu time spent up to now is 151.7 secs total energy = -1345.46795994 Ry Harris-Foulkes estimate = -1345.50874070 Ry estimated scf accuracy < 0.18093871 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.4 total cpu time spent up to now is 173.4 secs total energy = -1345.46549287 Ry Harris-Foulkes estimate = -1345.47829059 Ry estimated scf accuracy < 0.06317340 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 5.2 total cpu time spent up to now is 199.2 secs total energy = -1345.46795248 Ry Harris-Foulkes estimate = -1345.47050098 Ry estimated scf accuracy < 0.02628470 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 2.1 total cpu time spent up to now is 220.1 secs total energy = -1345.46720136 Ry Harris-Foulkes estimate = -1345.46889303 Ry estimated scf accuracy < 0.01934162 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 239.4 secs total energy = -1345.46685717 Ry Harris-Foulkes estimate = -1345.46757752 Ry estimated scf accuracy < 0.01117509 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 1.7 total cpu time spent up to now is 259.7 secs total energy = -1345.46605182 Ry Harris-Foulkes estimate = -1345.46696013 Ry estimated scf accuracy < 0.00755945 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 2.1 total cpu time spent up to now is 280.4 secs total energy = -1345.46579166 Ry Harris-Foulkes estimate = -1345.46620260 Ry estimated scf accuracy < 0.00326005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 4.2 total cpu time spent up to now is 304.7 secs total energy = -1345.46544865 Ry Harris-Foulkes estimate = -1345.46587497 Ry estimated scf accuracy < 0.00128366 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 5.3 total cpu time spent up to now is 331.4 secs total energy = -1345.46567379 Ry Harris-Foulkes estimate = -1345.46568049 Ry estimated scf accuracy < 0.00002433 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.8 total cpu time spent up to now is 355.3 secs total energy = -1345.46567747 Ry Harris-Foulkes estimate = -1345.46567892 Ry estimated scf accuracy < 0.00000417 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.1 total cpu time spent up to now is 378.9 secs total energy = -1345.46567824 Ry Harris-Foulkes estimate = -1345.46567833 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.3 total cpu time spent up to now is 401.8 secs total energy = -1345.46567828 Ry Harris-Foulkes estimate = -1345.46567832 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.1 total cpu time spent up to now is 421.6 secs total energy = -1345.46567830 Ry Harris-Foulkes estimate = -1345.46567831 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.1 total cpu time spent up to now is 445.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24761 PWs) bands (ev): -72.3212 -72.3212 -72.3211 -72.3211 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.6159 -18.6159 -18.4869 -18.4869 -18.4051 -18.4051 -18.3116 -18.3116 -18.1874 -18.1874 -18.1587 -18.1587 -17.9532 -17.9532 -17.9495 -17.9495 -17.8277 -17.8277 -17.8248 -17.8248 -17.6988 -17.6988 -17.6982 -17.6982 -17.5341 -17.5341 -17.5327 -17.5327 -6.3239 -6.3239 -6.3161 -6.3161 -6.2936 -6.2936 -6.2636 -6.2636 -4.1581 -4.1581 -4.1537 -4.1537 -4.1392 -4.1392 -4.1198 -4.1198 -4.1030 -4.1030 -4.0618 -4.0618 -2.0602 -2.0602 -1.9271 -1.9271 -1.5449 -1.5449 -1.4895 -1.4895 -1.4351 -1.4351 -1.2310 -1.2310 -0.7768 -0.7768 -0.7126 -0.7126 -0.5603 -0.5603 -0.5157 -0.5157 -0.4726 -0.4726 -0.3309 -0.3309 -0.3085 -0.3085 -0.2529 -0.2529 -0.2472 -0.2472 -0.0595 -0.0595 -0.0590 -0.0590 0.0224 0.0224 0.0406 0.0406 0.1007 0.1007 0.1587 0.1587 0.3529 0.3529 0.5926 0.5926 0.6111 0.6111 0.6336 0.6336 0.8374 0.8374 0.8485 0.8485 0.8753 0.8753 0.9135 0.9135 0.9661 0.9661 1.0215 1.0215 1.1739 1.1739 1.2285 1.2285 1.2859 1.2859 1.3629 1.3629 1.4674 1.4674 1.5956 1.5956 1.6408 1.6408 1.6967 1.6967 1.7409 1.7409 1.7760 1.7760 1.7797 1.7797 1.8946 1.8946 2.7599 2.7599 6.2852 6.2852 6.3342 6.3342 6.3770 6.3770 6.4196 6.4196 6.4958 6.4958 6.5064 6.5064 6.8666 6.8666 6.9196 6.9196 7.2488 7.2488 7.3364 7.3364 7.9844 7.9844 8.0311 8.0311 8.1624 8.1624 8.2374 8.2374 8.3325 8.3325 8.6270 8.6270 9.3662 9.3662 9.6487 9.6487 9.6965 9.6965 9.8459 9.8459 10.0245 10.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.9689 0.9689 0.1033 0.1033 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3617 ( 24765 PWs) bands (ev): -72.3219 -72.3219 -72.3204 -72.3204 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5791 -18.5791 -18.4833 -18.4833 -18.3620 -18.3620 -18.2879 -18.2879 -18.1832 -18.1832 -18.1630 -18.1630 -17.9966 -17.9966 -17.9909 -17.9909 -17.8365 -17.8365 -17.8334 -17.8334 -17.6840 -17.6840 -17.6813 -17.6813 -17.5619 -17.5619 -17.5585 -17.5585 -6.3234 -6.3234 -6.3160 -6.3160 -6.2933 -6.2933 -6.2643 -6.2643 -4.1551 -4.1551 -4.1529 -4.1529 -4.1376 -4.1376 -4.1203 -4.1203 -4.1038 -4.1038 -4.0631 -4.0631 -1.9671 -1.9671 -1.8422 -1.8422 -1.4591 -1.4591 -1.3550 -1.3550 -1.2466 -1.2466 -1.0085 -1.0085 -0.9702 -0.9702 -0.7370 -0.7370 -0.7272 -0.7272 -0.7201 -0.7201 -0.5630 -0.5630 -0.3633 -0.3633 -0.3292 -0.3292 -0.2408 -0.2408 -0.1772 -0.1772 -0.1475 -0.1475 -0.0231 -0.0231 0.0474 0.0474 0.1865 0.1865 0.3258 0.3258 0.3426 0.3426 0.5241 0.5241 0.5325 0.5325 0.5931 0.5931 0.6682 0.6682 0.6980 0.6980 0.7635 0.7635 0.8038 0.8038 0.8356 0.8356 0.8917 0.8917 1.0480 1.0480 1.0879 1.0879 1.1026 1.1026 1.2173 1.2173 1.2774 1.2774 1.3801 1.3801 1.3847 1.3847 1.4156 1.4156 1.6308 1.6308 1.6816 1.6816 1.7038 1.7038 1.7521 1.7521 2.4148 2.4148 2.7849 2.7849 6.2498 6.2498 6.3045 6.3045 6.3941 6.3941 6.4155 6.4155 6.4724 6.4724 6.4926 6.4926 6.9264 6.9264 6.9397 6.9397 7.3142 7.3142 7.3755 7.3755 7.9861 7.9861 8.0319 8.0319 8.1437 8.1437 8.1896 8.1896 8.3348 8.3348 8.5515 8.5515 9.2322 9.2322 9.6973 9.6973 9.7318 9.7318 9.9432 9.9432 10.0319 10.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9769 0.9769 0.3924 0.3924 0.1276 0.1276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7233 ( 24736 PWs) bands (ev): -72.3210 -72.3210 -72.3203 -72.3203 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6948 -40.6948 -18.5155 -18.5155 -18.5148 -18.5148 -18.2679 -18.2679 -18.2638 -18.2638 -18.1738 -18.1738 -18.1727 -18.1727 -18.0653 -18.0653 -18.0569 -18.0569 -17.8417 -17.8417 -17.8400 -17.8400 -17.6602 -17.6602 -17.6552 -17.6552 -17.5966 -17.5966 -17.5941 -17.5941 -6.3228 -6.3228 -6.3159 -6.3159 -6.2930 -6.2930 -6.2650 -6.2650 -4.1531 -4.1531 -4.1518 -4.1518 -4.1357 -4.1357 -4.1207 -4.1207 -4.1044 -4.1044 -4.0642 -4.0642 -1.8670 -1.8670 -1.8116 -1.8116 -1.2609 -1.2609 -1.2340 -1.2340 -1.1071 -1.1071 -0.9867 -0.9867 -0.9053 -0.9053 -0.8014 -0.8014 -0.7526 -0.7526 -0.6313 -0.6313 -0.5105 -0.5105 -0.3675 -0.3675 -0.3432 -0.3432 -0.2931 -0.2931 -0.1889 -0.1889 -0.1745 -0.1745 -0.1243 -0.1243 0.0560 0.0560 0.2310 0.2310 0.2908 0.2908 0.3111 0.3111 0.4420 0.4420 0.4874 0.4874 0.5600 0.5600 0.5886 0.5886 0.6622 0.6622 0.7327 0.7327 0.7561 0.7561 0.7578 0.7578 0.8932 0.8932 0.9871 0.9871 1.0884 1.0884 1.1069 1.1069 1.1923 1.1923 1.2010 1.2010 1.2265 1.2265 1.3687 1.3687 1.4052 1.4052 1.5652 1.5652 1.6294 1.6294 1.6790 1.6790 1.7141 1.7141 2.6896 2.6896 2.8059 2.8059 6.2135 6.2135 6.3256 6.3256 6.3678 6.3678 6.4186 6.4186 6.4480 6.4480 6.4781 6.4781 6.9577 6.9577 6.9940 6.9940 7.3674 7.3674 7.4111 7.4111 7.9893 7.9893 8.0144 8.0144 8.0884 8.0884 8.1598 8.1598 8.1826 8.1826 8.6704 8.6704 9.1702 9.1702 9.5567 9.5567 9.7609 9.7609 9.9809 9.9809 10.1914 10.1914 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3198-0.1700 ( 24767 PWs) bands (ev): -72.3218 -72.3218 -72.3206 -72.3206 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5811 -18.5811 -18.4831 -18.4831 -18.3674 -18.3674 -18.2914 -18.2914 -18.1832 -18.1832 -18.1630 -18.1630 -17.9778 -17.9778 -17.9704 -17.9704 -17.8394 -17.8394 -17.8334 -17.8334 -17.6953 -17.6953 -17.6926 -17.6926 -17.5642 -17.5642 -17.5603 -17.5603 -6.3234 -6.3234 -6.3158 -6.3158 -6.2932 -6.2932 -6.2645 -6.2645 -4.1551 -4.1551 -4.1518 -4.1518 -4.1384 -4.1384 -4.1210 -4.1210 -4.1033 -4.1033 -4.0634 -4.0634 -1.9700 -1.9700 -1.8469 -1.8469 -1.4442 -1.4442 -1.3398 -1.3398 -1.2470 -1.2470 -1.0140 -1.0140 -0.9395 -0.9395 -0.7713 -0.7713 -0.7256 -0.7256 -0.6969 -0.6969 -0.5329 -0.5329 -0.3396 -0.3396 -0.3260 -0.3260 -0.2783 -0.2783 -0.1943 -0.1943 -0.1769 -0.1769 0.0055 0.0055 0.0563 0.0563 0.1396 0.1396 0.2749 0.2749 0.3544 0.3544 0.5088 0.5088 0.5620 0.5620 0.6011 0.6011 0.6588 0.6588 0.6971 0.6971 0.7662 0.7662 0.7998 0.7998 0.8357 0.8357 0.8977 0.8977 1.0624 1.0624 1.1179 1.1179 1.1577 1.1577 1.1917 1.1917 1.2992 1.2992 1.3516 1.3516 1.3949 1.3949 1.4206 1.4206 1.5561 1.5561 1.6438 1.6438 1.6984 1.6984 1.7801 1.7801 2.4400 2.4400 2.7842 2.7842 6.2497 6.2497 6.3105 6.3105 6.3861 6.3861 6.4203 6.4203 6.4760 6.4760 6.4974 6.4974 6.9255 6.9255 6.9375 6.9375 7.3062 7.3062 7.3725 7.3725 7.9859 7.9859 8.0248 8.0248 8.1490 8.1490 8.1815 8.1815 8.3479 8.3479 8.5471 8.5471 9.2413 9.2413 9.6675 9.6675 9.7762 9.7762 9.8843 9.8843 10.0405 10.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9673 0.9673 0.3300 0.3300 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3198 0.1916 ( 24741 PWs) bands (ev): -72.3209 -72.3209 -72.3207 -72.3207 -42.1478 -42.1478 -42.1477 -42.1477 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5940 -18.5940 -18.4808 -18.4808 -18.3729 -18.3729 -18.2898 -18.2898 -18.1867 -18.1867 -18.1594 -18.1594 -17.9634 -17.9634 -17.9612 -17.9612 -17.8626 -17.8626 -17.8603 -17.8603 -17.7072 -17.7072 -17.7036 -17.7036 -17.5283 -17.5283 -17.5248 -17.5248 -6.3234 -6.3234 -6.3155 -6.3155 -6.2933 -6.2933 -6.2661 -6.2661 -4.1541 -4.1541 -4.1525 -4.1525 -4.1379 -4.1379 -4.1245 -4.1245 -4.1038 -4.1038 -4.0669 -4.0669 -1.9797 -1.9797 -1.8563 -1.8563 -1.4551 -1.4551 -1.3760 -1.3760 -1.2275 -1.2275 -1.1022 -1.1022 -0.9386 -0.9386 -0.8623 -0.8623 -0.8257 -0.8257 -0.7828 -0.7828 -0.5107 -0.5107 -0.4651 -0.4651 -0.3754 -0.3754 -0.3099 -0.3099 -0.2200 -0.2200 -0.0674 -0.0674 0.0107 0.0107 0.1067 0.1067 0.1188 0.1188 0.3101 0.3101 0.3432 0.3432 0.5211 0.5211 0.5982 0.5982 0.6236 0.6236 0.6396 0.6396 0.6573 0.6573 0.8173 0.8173 0.9194 0.9194 0.9374 0.9374 0.9827 0.9827 0.9973 0.9973 1.0532 1.0532 1.1629 1.1629 1.2263 1.2263 1.2490 1.2490 1.3588 1.3588 1.3849 1.3849 1.4479 1.4479 1.6778 1.6778 1.6898 1.6898 1.8533 1.8533 1.8794 1.8794 2.4930 2.4930 2.8343 2.8343 6.2222 6.2222 6.2917 6.2917 6.3843 6.3843 6.3945 6.3945 6.4310 6.4310 6.4564 6.4564 6.7736 6.7736 6.8391 6.8391 7.2974 7.2974 7.3794 7.3794 7.9847 7.9847 8.0451 8.0451 8.1721 8.1721 8.2188 8.2188 8.3933 8.3933 8.5780 8.5780 9.2208 9.2208 9.7096 9.7096 9.7948 9.7948 9.9305 9.9305 10.1014 10.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9949 0.9949 0.9310 0.9310 0.6762 0.6762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3198-0.8933 ( 24737 PWs) bands (ev): -72.3210 -72.3210 -72.3205 -72.3205 -42.1478 -42.1478 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1.1920 1.1920 1.2266 1.2266 1.2772 1.2772 1.3296 1.3296 1.3992 1.3992 1.6268 1.6268 1.6452 1.6452 1.8404 1.8404 1.8634 1.8634 2.7337 2.7337 2.8559 2.8559 6.1792 6.1792 6.3163 6.3163 6.3603 6.3603 6.3753 6.3753 6.4114 6.4114 6.4483 6.4483 6.8467 6.8467 6.8844 6.8844 7.3575 7.3575 7.3930 7.3930 7.9854 7.9854 8.0430 8.0430 8.1321 8.1321 8.1929 8.1929 8.2403 8.2403 8.6904 8.6904 9.0652 9.0652 9.6354 9.6354 9.7580 9.7580 9.8868 9.8868 10.3292 10.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9988 0.9988 0.9828 0.9828 0.7916 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3198-0.5317 ( 24744 PWs) bands (ev): -72.3212 -72.3212 -72.3204 -72.3204 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 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1.3568 1.5698 1.5698 1.6322 1.6322 1.7593 1.7593 1.7852 1.7852 2.6551 2.6551 2.8074 2.8074 6.2189 6.2189 6.3164 6.3164 6.3755 6.3755 6.4185 6.4185 6.4722 6.4722 6.4784 6.4784 6.9530 6.9530 6.9889 6.9889 7.3715 7.3715 7.4014 7.4014 7.9851 7.9851 8.0209 8.0209 8.0996 8.0996 8.1615 8.1615 8.2062 8.2062 8.6753 8.6753 9.1194 9.1194 9.6285 9.6285 9.7257 9.7257 9.8597 9.8597 10.2275 10.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9712 0.9712 0.3950 0.3950 0.2923 0.2923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6395 0.3400 ( 24736 PWs) bands (ev): -72.3208 -72.3208 -72.3205 -72.3205 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5316 -18.5316 -18.5019 -18.5019 -18.3006 -18.3006 -18.2654 -18.2654 -18.1748 -18.1748 -18.1715 -18.1715 -18.0157 -18.0157 -18.0120 -18.0120 -17.8534 -17.8534 -17.8492 -17.8492 -17.6679 -17.6679 -17.6667 -17.6667 -17.6074 -17.6074 -17.6024 -17.6024 -6.3230 -6.3230 -6.3156 -6.3156 -6.2929 -6.2929 -6.2653 -6.2653 -4.1522 -4.1522 -4.1504 -4.1504 -4.1377 -4.1377 -4.1220 -4.1220 -4.1034 -4.1034 -4.0647 -4.0647 -1.8767 -1.8767 -1.8212 -1.8212 -1.2260 -1.2260 -1.1879 -1.1879 -1.0790 -1.0790 -0.9340 -0.9340 -0.8332 -0.8332 -0.8096 -0.8096 -0.7957 -0.7957 -0.6761 -0.6761 -0.4475 -0.4475 -0.4235 -0.4235 -0.4132 -0.4132 -0.3682 -0.3682 -0.1985 -0.1985 -0.1574 -0.1574 -0.1228 -0.1228 0.0494 0.0494 0.2285 0.2285 0.2820 0.2820 0.3104 0.3104 0.4410 0.4410 0.4478 0.4478 0.5578 0.5578 0.6329 0.6329 0.7087 0.7087 0.7411 0.7411 0.7417 0.7417 0.7514 0.7514 0.9148 0.9148 0.9868 0.9868 1.1365 1.1365 1.1540 1.1540 1.1673 1.1673 1.2177 1.2177 1.2406 1.2406 1.3417 1.3417 1.4048 1.4048 1.4641 1.4641 1.5502 1.5502 1.6758 1.6758 1.7659 1.7659 2.7153 2.7153 2.8038 2.8038 6.2162 6.2162 6.3287 6.3287 6.3612 6.3612 6.4257 6.4257 6.4575 6.4575 6.4877 6.4877 6.9513 6.9513 6.9828 6.9828 7.3553 7.3553 7.4121 7.4121 7.9889 7.9889 7.9981 7.9981 8.0988 8.0988 8.1699 8.1699 8.1723 8.1723 8.6766 8.6766 9.1746 9.1746 9.5464 9.5464 9.8046 9.8046 9.9099 9.9099 10.1911 10.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9522 0.9522 0.6581 0.6581 0.1729 0.1729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6395 0.7017 ( 24733 PWs) bands (ev): -72.3210 -72.3210 -72.3204 -72.3204 -42.1478 -42.1478 -42.1477 -42.1477 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5564 -18.5564 -18.4859 -18.4859 -18.3174 -18.3174 -18.2609 -18.2609 -18.1823 -18.1823 -18.1639 -18.1639 -17.9906 -17.9906 -17.9863 -17.9863 -17.8935 -17.8935 -17.8847 -17.8847 -17.6921 -17.6921 -17.6882 -17.6882 -17.5582 -17.5582 -17.5525 -17.5525 -6.3230 -6.3230 -6.3152 -6.3152 -6.2929 -6.2929 -6.2669 -6.2669 -4.1520 -4.1520 -4.1506 -4.1506 -4.1369 -4.1369 -4.1252 -4.1252 -4.1040 -4.1040 -4.0685 -4.0685 -1.8914 -1.8914 -1.8178 -1.8178 -1.2169 -1.2169 -1.1791 -1.1791 -1.1445 -1.1445 -1.0712 -1.0712 -1.0247 -1.0247 -0.7545 -0.7545 -0.7056 -0.7056 -0.6602 -0.6602 -0.6419 -0.6419 -0.5399 -0.5399 -0.4552 -0.4552 -0.3113 -0.3113 -0.2046 -0.2046 -0.1883 -0.1883 -0.0939 -0.0939 0.1329 0.1329 0.1436 0.1436 0.2353 0.2353 0.3105 0.3105 0.5248 0.5248 0.5534 0.5534 0.5956 0.5956 0.6266 0.6266 0.7471 0.7471 0.7508 0.7508 0.7965 0.7965 0.8027 0.8027 0.9193 0.9193 0.9356 0.9356 1.1109 1.1109 1.1589 1.1589 1.2031 1.2031 1.2490 1.2490 1.2647 1.2647 1.2973 1.2973 1.4015 1.4015 1.5877 1.5877 1.6022 1.6022 1.8508 1.8508 1.8812 1.8812 2.7469 2.7469 2.8553 2.8553 6.1796 6.1796 6.3202 6.3202 6.3617 6.3617 6.3792 6.3792 6.4104 6.4104 6.4522 6.4522 6.8475 6.8475 6.8828 6.8828 7.3486 7.3486 7.3931 7.3931 7.9844 7.9844 8.0357 8.0357 8.1371 8.1371 8.1872 8.1872 8.2464 8.2464 8.6878 8.6878 9.0670 9.0670 9.6241 9.6241 9.7692 9.7692 9.8817 9.8817 10.3234 10.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9984 0.9984 0.9840 0.9840 0.7392 0.7392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6395-0.3833 ( 24772 PWs) bands (ev): -72.3218 -72.3218 -72.3210 -72.3210 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5720 -18.5720 -18.4797 -18.4797 -18.3276 -18.3276 -18.2588 -18.2588 -18.1860 -18.1860 -18.1601 -18.1601 -17.9799 -17.9799 -17.9778 -17.9778 -17.9011 -17.9011 -17.9007 -17.9007 -17.7136 -17.7136 -17.7088 -17.7088 -17.5220 -17.5220 -17.5173 -17.5173 -6.3230 -6.3230 -6.3149 -6.3149 -6.2930 -6.2930 -6.2685 -6.2685 -4.1540 -4.1540 -4.1497 -4.1497 -4.1368 -4.1368 -4.1269 -4.1269 -4.1044 -4.1044 -4.0719 -4.0719 -1.9014 -1.9014 -1.8142 -1.8142 -1.2117 -1.2117 -1.1165 -1.1165 -1.1115 -1.1115 -1.0881 -1.0881 -1.0547 -1.0547 -0.9536 -0.9536 -0.9490 -0.9490 -0.8764 -0.8764 -0.6842 -0.6842 -0.6324 -0.6324 -0.3661 -0.3661 -0.2862 -0.2862 -0.1053 -0.1053 -0.0825 -0.0825 -0.0185 -0.0185 0.0974 0.0974 0.1357 0.1357 0.2044 0.2044 0.4072 0.4072 0.4975 0.4975 0.5745 0.5745 0.5969 0.5969 0.6741 0.6741 0.6838 0.6838 0.7228 0.7228 0.7699 0.7699 0.8017 0.8017 0.9708 0.9708 0.9980 0.9980 1.1069 1.1069 1.2198 1.2198 1.2503 1.2503 1.2607 1.2607 1.2845 1.2845 1.3462 1.3462 1.3948 1.3948 1.6623 1.6623 1.6808 1.6808 1.9598 1.9598 1.9721 1.9721 2.7837 2.7837 2.9079 2.9079 6.1601 6.1601 6.2764 6.2764 6.3042 6.3042 6.3119 6.3119 6.4276 6.4276 6.4385 6.4385 6.6878 6.6878 6.8100 6.8100 7.3593 7.3593 7.3725 7.3725 7.9823 7.9823 8.0595 8.0595 8.1813 8.1813 8.1876 8.1876 8.2167 8.2167 8.7075 8.7075 9.1354 9.1354 9.6882 9.6882 9.7921 9.7921 9.9046 9.9046 10.3460 10.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9453 0.9453 0.8862 0.8862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 24776 PWs) bands (ev): -72.3215 -72.3215 -72.3214 -72.3214 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5639 -18.5639 -18.4587 -18.4587 -18.4374 -18.4374 -18.3476 -18.3476 -18.1876 -18.1876 -18.1758 -18.1758 -17.9519 -17.9519 -17.9501 -17.9501 -17.8269 -17.8269 -17.8255 -17.8255 -17.6987 -17.6987 -17.6984 -17.6984 -17.5338 -17.5338 -17.5331 -17.5331 -6.3217 -6.3217 -6.3178 -6.3178 -6.2861 -6.2861 -6.2710 -6.2710 -4.1544 -4.1544 -4.1505 -4.1505 -4.1261 -4.1261 -4.1143 -4.1143 -4.1085 -4.1085 -4.0818 -4.0818 -1.8783 -1.8783 -1.7744 -1.7744 -1.5296 -1.5296 -1.4831 -1.4831 -1.4337 -1.4337 -1.2911 -1.2911 -0.6688 -0.6688 -0.6618 -0.6618 -0.5311 -0.5311 -0.4875 -0.4875 -0.4533 -0.4533 -0.4288 -0.4288 -0.4050 -0.4050 -0.2770 -0.2770 -0.2448 -0.2448 -0.1263 -0.1263 -0.1138 -0.1138 0.0081 0.0081 0.0298 0.0298 0.1160 0.1160 0.1483 0.1483 0.2698 0.2698 0.3683 0.3683 0.4389 0.4389 0.4937 0.4937 0.7144 0.7144 0.7882 0.7882 0.8369 0.8369 1.0923 1.0923 1.1106 1.1106 1.1456 1.1456 1.1966 1.1966 1.2039 1.2039 1.2736 1.2736 1.3251 1.3251 1.3847 1.3847 1.6231 1.6231 1.6451 1.6451 1.7214 1.7214 1.7423 1.7423 1.7783 1.7783 1.7873 1.7873 2.1574 2.1574 2.5673 2.5673 6.3479 6.3479 6.3857 6.3857 6.3952 6.3952 6.4300 6.4300 6.5032 6.5032 6.5064 6.5064 6.8908 6.8908 6.9124 6.9124 7.4352 7.4352 7.4683 7.4683 7.9690 7.9690 7.9931 7.9931 8.1341 8.1341 8.1718 8.1718 8.5796 8.5796 8.6955 8.6955 9.4562 9.4562 9.6244 9.6244 9.7424 9.7424 9.9707 9.9707 10.0612 10.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9974 0.9974 0.9947 0.9947 0.9356 0.9356 0.0629 0.0629 0.0503 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3617 ( 24748 PWs) bands (ev): -72.3210 -72.3210 -72.3207 -72.3207 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5276 -18.5276 -18.4496 -18.4496 -18.3926 -18.3926 -18.3216 -18.3216 -18.1945 -18.1945 -18.1888 -18.1888 -17.9910 -17.9910 -17.9858 -17.9858 -17.8362 -17.8362 -17.8336 -17.8336 -17.6833 -17.6833 -17.6819 -17.6819 -17.5613 -17.5613 -17.5587 -17.5587 -6.3213 -6.3213 -6.3176 -6.3176 -6.2860 -6.2860 -6.2714 -6.2714 -4.1523 -4.1523 -4.1500 -4.1500 -4.1252 -4.1252 -4.1142 -4.1142 -4.1094 -4.1094 -4.0821 -4.0821 -1.7575 -1.7575 -1.6121 -1.6121 -1.4816 -1.4816 -1.3584 -1.3584 -1.2405 -1.2405 -1.1456 -1.1456 -0.8236 -0.8236 -0.7607 -0.7607 -0.6934 -0.6934 -0.6576 -0.6576 -0.5347 -0.5347 -0.4882 -0.4882 -0.3784 -0.3784 -0.3278 -0.3278 -0.2084 -0.2084 -0.1265 -0.1265 -0.0778 -0.0778 -0.0209 -0.0209 0.0564 0.0564 0.2328 0.2328 0.2561 0.2561 0.3856 0.3856 0.4314 0.4314 0.5239 0.5239 0.5432 0.5432 0.6106 0.6106 0.7747 0.7747 0.8952 0.8952 1.0166 1.0166 1.0439 1.0439 1.1017 1.1017 1.1201 1.1201 1.2059 1.2059 1.2498 1.2498 1.2570 1.2570 1.3398 1.3398 1.3510 1.3510 1.3736 1.3736 1.6578 1.6578 1.6944 1.6944 1.6972 1.6972 1.7361 1.7361 2.4806 2.4806 2.6649 2.6649 6.3242 6.3242 6.3664 6.3664 6.4041 6.4041 6.4197 6.4197 6.4838 6.4838 6.4944 6.4944 6.9366 6.9366 6.9441 6.9441 7.4997 7.4997 7.5325 7.5325 7.9779 7.9779 8.0043 8.0043 8.0951 8.0951 8.1241 8.1241 8.4891 8.4891 8.6556 8.6556 9.3436 9.3436 9.6353 9.6353 9.8447 9.8447 9.9560 9.9560 10.0740 10.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9899 0.9899 0.9687 0.9687 0.2181 0.2181 0.1132 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.7233 ( 24770 PWs) bands (ev): -72.3214 -72.3214 -72.3213 -72.3213 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.4739 -18.4739 -18.4734 -18.4734 -18.2727 -18.2727 -18.2614 -18.2614 -18.2435 -18.2435 -18.2335 -18.2335 -18.0402 -18.0402 -18.0375 -18.0375 -17.8412 -17.8412 -17.8404 -17.8404 -17.6590 -17.6590 -17.6564 -17.6564 -17.5956 -17.5956 -17.5944 -17.5944 -6.3209 -6.3209 -6.3174 -6.3174 -6.2859 -6.2859 -6.2719 -6.2719 -4.1505 -4.1505 -4.1494 -4.1494 -4.1244 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10.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9966 0.9966 0.9898 0.9898 0.6023 0.6023 0.3390 0.3390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3198-0.1700 ( 24748 PWs) bands (ev): -72.3211 -72.3211 -72.3207 -72.3207 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5296 -18.5296 -18.4493 -18.4493 -18.3977 -18.3977 -18.3248 -18.3248 -18.1944 -18.1944 -18.1881 -18.1881 -17.9729 -17.9729 -17.9659 -17.9659 -17.8386 -17.8386 -17.8338 -17.8338 -17.6945 -17.6945 -17.6931 -17.6931 -17.5635 -17.5635 -17.5610 -17.5610 -6.3213 -6.3213 -6.3176 -6.3176 -6.2860 -6.2860 -6.2716 -6.2716 -4.1521 -4.1521 -4.1492 -4.1492 -4.1261 -4.1261 -4.1154 -4.1154 -4.1083 -4.1083 -4.0822 -4.0822 -1.7584 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9902 0.9902 0.9659 0.9659 0.1729 0.1729 0.0916 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3198 0.1916 ( 24741 PWs) bands (ev): -72.3209 -72.3209 -72.3207 -72.3207 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5410 -18.5410 -18.4451 -18.4451 -18.4130 -18.4130 -18.3291 -18.3291 -18.1866 -18.1866 -18.1760 -18.1760 -17.9627 -17.9627 -17.9615 -17.9615 -17.8614 -17.8614 -17.8597 -17.8597 -17.7065 -17.7065 -17.7041 -17.7041 -17.5274 -17.5274 -17.5256 -17.5256 -6.3213 -6.3213 -6.3173 -6.3173 -6.2864 -6.2864 -6.2727 -6.2727 -4.1513 -4.1513 -4.1492 -4.1492 -4.1270 -4.1270 -4.1178 -4.1178 -4.1102 -4.1102 -4.0848 -4.0848 -1.7658 -1.7658 -1.6273 -1.6273 -1.4633 -1.4633 -1.3965 -1.3965 -1.2668 -1.2668 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9972 0.9972 0.9953 0.9953 0.8803 0.8803 0.6171 0.6171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3198-0.8933 ( 24738 PWs) bands (ev): -72.3210 -72.3210 -72.3205 -72.3205 -42.1478 -42.1478 -42.1477 -42.1477 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5039 -18.5039 -18.4524 -18.4524 -18.3379 -18.3379 -18.2878 -18.2878 -18.1976 -18.1976 -18.1950 -18.1950 -18.0109 -18.0109 -18.0083 -18.0083 -17.8795 -17.8795 -17.8736 -17.8736 -17.6830 -17.6830 -17.6806 -17.6806 -17.5550 -17.5550 -17.5511 -17.5511 -6.3209 -6.3209 -6.3171 -6.3171 -6.2863 -6.2863 -6.2731 -6.2731 -4.1501 -4.1501 -4.1483 -4.1483 -4.1262 -4.1262 -4.1174 -4.1174 -4.1106 -4.1106 -4.0852 -4.0852 -1.6469 -1.6469 -1.5564 -1.5564 -1.2703 -1.2703 -1.1986 -1.1986 -1.0981 -1.0981 -1.0628 -1.0628 -1.0040 -1.0040 -0.8551 -0.8551 -0.7784 -0.7784 -0.7144 -0.7144 -0.5988 -0.5988 -0.5238 -0.5238 -0.4694 -0.4694 -0.3868 -0.3868 -0.3405 -0.3405 -0.2403 -0.2403 -0.1101 -0.1101 -0.0190 -0.0190 0.0621 0.0621 0.2474 0.2474 0.2984 0.2984 0.3395 0.3395 0.4197 0.4197 0.5781 0.5781 0.6973 0.6973 0.7411 0.7411 0.7824 0.7824 0.8269 0.8269 0.9509 0.9509 0.9837 0.9837 1.0513 1.0513 1.0646 1.0646 1.1294 1.1294 1.1919 1.1919 1.2274 1.2274 1.2758 1.2758 1.3106 1.3106 1.3518 1.3518 1.6351 1.6351 1.6465 1.6465 1.8480 1.8480 1.8599 1.8599 2.7354 2.7354 2.7947 2.7947 6.2723 6.2723 6.3542 6.3542 6.3666 6.3666 6.3808 6.3808 6.4316 6.4316 6.4412 6.4412 6.8626 6.8626 6.8824 6.8824 7.5348 7.5348 7.5664 7.5664 7.9913 7.9913 8.0141 8.0141 8.0760 8.0760 8.1241 8.1241 8.4317 8.4317 8.6916 8.6916 9.2764 9.2764 9.6049 9.6049 9.7701 9.7701 9.9610 9.9610 10.1386 10.1387 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3198-0.5317 ( 24766 PWs) bands (ev): -72.3217 -72.3217 -72.3208 -72.3208 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.4834 -18.4834 -18.4657 -18.4657 -18.3020 -18.3020 -18.2724 -18.2724 -18.2289 -18.2289 -18.2183 -18.2183 -18.0191 -18.0191 -18.0113 -18.0113 -17.8567 -17.8567 -17.8464 -17.8464 -17.6607 -17.6607 -17.6583 -17.6583 -17.6015 -17.6015 -17.5994 -17.5994 -6.3209 -6.3209 -6.3173 -6.3173 -6.2859 -6.2859 -6.2720 -6.2720 -4.1504 -4.1504 -4.1485 -4.1485 -4.1255 -4.1255 -4.1148 -4.1148 -4.1093 -4.1093 -4.0828 -4.0828 -1.6252 -1.6252 -1.5703 -1.5703 -1.2651 -1.2651 -1.2109 -1.2109 -1.0316 -1.0316 -1.0111 -1.0111 -0.9371 -0.9371 -0.8211 -0.8211 -0.6860 -0.6860 -0.6547 -0.6547 -0.5323 -0.5323 -0.5073 -0.5073 -0.4164 -0.4164 -0.3713 -0.3713 -0.2270 -0.2270 -0.1663 -0.1663 -0.1329 -0.1329 -0.0790 -0.0790 0.0980 0.0980 0.2105 0.2105 0.2838 0.2838 0.3231 0.3231 0.3912 0.3912 0.4503 0.4503 0.5433 0.5433 0.6303 0.6303 0.7591 0.7591 0.8507 0.8507 0.9113 0.9113 1.0083 1.0083 1.0275 1.0275 1.0394 1.0394 1.1202 1.1202 1.1454 1.1454 1.2515 1.2515 1.2668 1.2668 1.3050 1.3050 1.3243 1.3243 1.5928 1.5928 1.6281 1.6281 1.7683 1.7683 1.7814 1.7814 2.6575 2.6575 2.7323 2.7323 6.2973 6.2973 6.3597 6.3597 6.3924 6.3924 6.4098 6.4098 6.4779 6.4779 6.4852 6.4852 6.9665 6.9665 6.9831 6.9831 7.5482 7.5482 7.5791 7.5791 7.9774 7.9774 7.9969 7.9969 8.0408 8.0408 8.1113 8.1113 8.3764 8.3764 8.6638 8.6638 9.2575 9.2575 9.6239 9.6239 9.7405 9.7405 9.9796 9.9796 10.2116 10.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9957 0.9957 0.9846 0.9846 0.3004 0.3004 0.2003 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6395 0.3400 ( 24776 PWs) bands (ev): -72.3215 -72.3215 -72.3214 -72.3214 -42.1478 -42.1478 -42.1478 -42.1478 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.4866 -18.4866 -18.4639 -18.4639 -18.3137 -18.3137 -18.2796 -18.2796 -18.2231 -18.2231 -18.2150 -18.2150 -17.9988 -17.9988 -17.9979 -17.9979 -17.8523 -17.8523 -17.8502 -17.8502 -17.6676 -17.6676 -17.6670 -17.6670 -17.6061 -17.6061 -17.6036 -17.6036 -6.3209 -6.3209 -6.3173 -6.3173 -6.2859 -6.2859 -6.2721 -6.2721 -4.1500 -4.1500 -4.1480 -4.1480 -4.1264 -4.1264 -4.1163 -4.1163 -4.1080 -4.1080 -4.0826 -4.0826 -1.6362 -1.6362 -1.5723 -1.5723 -1.2663 -1.2663 -1.1930 -1.1930 -0.9822 -0.9822 -0.9748 -0.9748 -0.8777 -0.8777 -0.8527 -0.8527 -0.6685 -0.6685 -0.6254 -0.6254 -0.5730 -0.5730 -0.5653 -0.5653 -0.4215 -0.4215 -0.4042 -0.4042 -0.2471 -0.2471 -0.1693 -0.1693 -0.1188 -0.1188 -0.1080 -0.1080 -0.0386 -0.0386 0.2483 0.2483 0.2977 0.2977 0.3057 0.3057 0.4011 0.4011 0.4486 0.4486 0.5143 0.5143 0.6048 0.6048 0.8875 0.8875 0.8966 0.8966 1.0059 1.0059 1.0140 1.0140 1.0516 1.0516 1.0833 1.0833 1.1687 1.1687 1.1929 1.1929 1.2180 1.2180 1.2400 1.2400 1.2921 1.2921 1.3434 1.3434 1.5030 1.5030 1.5455 1.5455 1.6973 1.6973 1.7506 1.7506 2.6968 2.6968 2.7394 2.7394 6.2962 6.2962 6.3659 6.3659 6.3883 6.3883 6.4072 6.4072 6.4698 6.4698 6.4831 6.4831 6.9632 6.9632 6.9768 6.9768 7.5437 7.5437 7.5765 7.5765 7.9712 7.9712 7.9896 7.9896 8.0646 8.0646 8.0788 8.0788 8.3686 8.3686 8.6664 8.6664 9.3213 9.3213 9.5083 9.5083 9.8678 9.8678 9.9443 9.9443 10.2135 10.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9968 0.9968 0.9873 0.9873 0.4389 0.4389 0.2266 0.2266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6395 0.7017 ( 24744 PWs) bands (ev): -72.3211 -72.3211 -72.3206 -72.3206 -42.1478 -42.1478 -42.1477 -42.1477 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5061 -18.5061 -18.4518 -18.4518 -18.3462 -18.3462 -18.2938 -18.2938 -18.1972 -18.1972 -18.1930 -18.1930 -17.9827 -17.9827 -17.9798 -17.9798 -17.8917 -17.8917 -17.8847 -17.8847 -17.6910 -17.6910 -17.6891 -17.6891 -17.5572 -17.5572 -17.5534 -17.5534 -6.3209 -6.3209 -6.3170 -6.3170 -6.2863 -6.2863 -6.2732 -6.2732 -4.1497 -4.1497 -4.1477 -4.1477 -4.1276 -4.1276 -4.1178 -4.1178 -4.1099 -4.1099 -4.0854 -4.0854 -1.6514 -1.6514 -1.5584 -1.5584 -1.2621 -1.2621 -1.1948 -1.1948 -1.0886 -1.0886 -1.0581 -1.0581 -0.9810 -0.9810 -0.8297 -0.8297 -0.7694 -0.7694 -0.7048 -0.7048 -0.6069 -0.6069 -0.5481 -0.5481 -0.4575 -0.4575 -0.3779 -0.3779 -0.3553 -0.3553 -0.2762 -0.2762 -0.1265 -0.1265 -0.0418 -0.0418 0.0736 0.0736 0.2383 0.2383 0.2883 0.2883 0.3508 0.3508 0.4184 0.4184 0.5870 0.5870 0.6844 0.6844 0.7198 0.7198 0.7951 0.7951 0.8617 0.8617 0.9520 0.9520 0.9793 0.9793 1.0473 1.0473 1.1000 1.1000 1.1223 1.1223 1.2072 1.2072 1.2378 1.2378 1.2791 1.2791 1.2925 1.2925 1.3498 1.3498 1.5948 1.5948 1.6027 1.6027 1.8600 1.8600 1.8763 1.8763 2.7454 2.7454 2.7977 2.7977 6.2730 6.2730 6.3578 6.3578 6.3688 6.3688 6.3816 6.3816 6.4306 6.4306 6.4425 6.4425 6.8624 6.8624 6.8802 6.8802 7.5291 7.5291 7.5626 7.5626 7.9894 7.9894 8.0058 8.0058 8.0791 8.0791 8.1216 8.1216 8.4352 8.4352 8.6918 8.6918 9.2763 9.2763 9.5917 9.5917 9.7893 9.7893 9.9545 9.9545 10.1472 10.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9992 0.9992 0.9980 0.9980 0.9330 0.9330 0.8525 0.8525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6395-0.3833 ( 24704 PWs) bands (ev): -72.3205 -72.3205 -72.3198 -72.3198 -42.1477 -42.1477 -42.1477 -42.1477 -41.0761 -41.0761 -41.0761 -41.0761 -40.6949 -40.6949 -40.6949 -40.6949 -18.5191 -18.5191 -18.4458 -18.4458 -18.3675 -18.3675 -18.3023 -18.3023 -18.1843 -18.1843 -18.1752 -18.1752 -17.9794 -17.9794 -17.9783 -17.9783 -17.8987 -17.8987 -17.8985 -17.8985 -17.7121 -17.7121 -17.7097 -17.7097 -17.5208 -17.5208 -17.5184 -17.5184 -6.3208 -6.3208 -6.3168 -6.3168 -6.2867 -6.2867 -6.2744 -6.2744 -4.1497 -4.1497 -4.1476 -4.1476 -4.1282 -4.1282 -4.1194 -4.1194 -4.1120 -4.1120 -4.0880 -4.0880 -1.6561 -1.6561 -1.5497 -1.5497 -1.2017 -1.2017 -1.1612 -1.1612 -1.1333 -1.1333 -1.0879 -1.0879 -1.0410 -1.0410 -0.9814 -0.9814 -0.9290 -0.9290 -0.7407 -0.7407 -0.7103 -0.7103 -0.7074 -0.7074 -0.4751 -0.4751 -0.4319 -0.4319 -0.3238 -0.3238 -0.3063 -0.3063 -0.0303 -0.0303 -0.0023 -0.0023 0.1652 0.1652 0.3939 0.3939 0.4016 0.4016 0.4639 0.4639 0.4668 0.4668 0.4918 0.4918 0.6220 0.6220 0.6344 0.6344 0.7397 0.7397 0.8796 0.8796 0.9701 0.9701 1.0348 1.0348 1.0708 1.0708 1.1438 1.1438 1.1619 1.1619 1.1764 1.1764 1.2246 1.2246 1.3095 1.3095 1.3441 1.3441 1.3542 1.3542 1.6659 1.6659 1.6749 1.6749 1.9629 1.9629 1.9690 1.9690 2.7932 2.7932 2.8533 2.8533 6.2556 6.2556 6.2996 6.2996 6.3155 6.3155 6.3646 6.3646 6.4216 6.4216 6.4485 6.4485 6.7300 6.7300 6.7899 6.7899 7.5318 7.5318 7.5566 7.5566 8.0002 8.0002 8.0245 8.0245 8.1245 8.1245 8.1452 8.1452 8.4179 8.4179 8.7048 8.7048 9.3344 9.3344 9.6734 9.6734 9.7918 9.7918 9.9576 9.9576 10.0658 10.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9642 0.9642 0.7882 0.7882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4664 ev ! total energy = -1345.46567830 Ry Harris-Foulkes estimate = -1345.46567831 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -776.95410213 Ry hartree contribution = 479.77276150 Ry xc contribution = -256.97175070 Ry ewald contribution = -791.31063716 Ry smearing contrib. (-TS) = -0.00194981 Ry convergence has been achieved in 18 iterations Writing output data file ZrMnTlF7.save init_run : 9.27s CPU 9.57s WALL ( 1 calls) electrons : 430.83s CPU 433.89s WALL ( 1 calls) Called by init_run: wfcinit : 8.76s CPU 8.91s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 374.47s CPU 376.98s WALL ( 18 calls) sum_band : 54.49s CPU 54.99s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.11s CPU 0.12s WALL ( 19 calls) newd : 1.64s CPU 1.68s WALL ( 19 calls) mix_rho : 0.15s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.92s WALL ( 740 calls) cegterg : 364.32s CPU 366.67s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.92s WALL ( 360 calls) addusdens : 1.01s CPU 1.01s WALL ( 18 calls) Called by *egterg: h_psi : 227.60s CPU 229.80s WALL ( 1462 calls) s_psi : 16.64s CPU 16.73s WALL ( 1462 calls) g_psi : 0.42s CPU 0.40s WALL ( 1082 calls) cdiaghg : 71.79s CPU 71.91s WALL ( 1442 calls) cegterg:over : 18.84s CPU 18.79s WALL ( 1082 calls) cegterg:upda : 14.26s CPU 14.27s WALL ( 1082 calls) cegterg:last : 6.73s CPU 6.76s WALL ( 360 calls) cdiaghg:chol : 3.30s CPU 3.31s WALL ( 1442 calls) cdiaghg:inve : 2.78s CPU 2.63s WALL ( 1442 calls) cdiaghg:para : 5.45s CPU 5.58s WALL ( 2884 calls) Called by h_psi: h_psi:vloc : 189.20s CPU 191.43s WALL ( 1462 calls) h_psi:vnl : 37.25s CPU 37.20s WALL ( 1462 calls) add_vuspsi : 18.01s CPU 17.89s WALL ( 1462 calls) General routines calbec : 27.61s CPU 27.72s WALL ( 1822 calls) fft : 0.24s CPU 0.26s WALL ( 357 calls) fftw : 223.11s CPU 225.50s WALL ( 775516 calls) Parallel routines fft_scatter : 133.23s CPU 134.39s WALL ( 775873 calls) PWSCF : 7m38.20s CPU 7m47.94s WALL This run was terminated on: 20:27:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=