Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 112 30 6189 6189 868 Max 114 114 31 6190 6190 871 Sum 4045 4045 1091 222819 222819 31293 bravais-lattice index = 14 lattice parameter (alat) = 14.4693 a.u. unit-cell volume = 2305.0126 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 208.00 number of Kohn-Sham states= 250 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)= 14.469254 celldm(2)= 0.756047 celldm(3)= 1.006465 celldm(4)= 0.007575 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 0.756047 0.000000 ) a(3) = ( 0.000000 0.007624 1.006436 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.322669 -0.010019 ) b(3) = ( 0.000000 0.000000 0.993605 ) PseudoPot. # 1 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0038118 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5032180 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0038118 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5032180 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3312017), wk = 0.0555556 k( 3) = ( 0.0000000 0.3306673 -0.0025048), wk = 0.0555556 k( 4) = ( 0.0000000 0.3306673 0.3286970), wk = 0.0555556 k( 5) = ( 0.0000000 0.3306673 -0.3337065), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6613346 0.0050095), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6613346 0.3362113), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3312017), wk = 0.1111111 k( 10) = ( 0.3333333 0.3306673 -0.0025048), wk = 0.1111111 k( 11) = ( 0.3333333 0.3306673 0.3286970), wk = 0.1111111 k( 12) = ( 0.3333333 0.3306673 -0.3337065), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6613346 0.0050095), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6613346 0.3362113), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 222819 G-vectors FFT dimensions: ( 90, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.05 Mb ( 1586, 250) NL pseudopotentials 6.00 Mb ( 793, 496) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 6190) G-vector shells 0.05 Mb ( 5953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.20 Mb ( 1586, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 3.78 Mb ( 496, 2, 250) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 207.92259, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 61.4 secs total energy = -1832.11039833 Ry Harris-Foulkes estimate = -1836.62165438 Ry estimated scf accuracy < 5.73627097 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 109.2 secs total energy = -1821.76804127 Ry Harris-Foulkes estimate = -1845.21600498 Ry estimated scf accuracy < 109.31793170 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 153.5 secs total energy = -1834.63175346 Ry Harris-Foulkes estimate = -1836.24350693 Ry estimated scf accuracy < 6.66172131 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 184.6 secs total energy = -1835.28105998 Ry Harris-Foulkes estimate = -1838.81342646 Ry estimated scf accuracy < 42.59468118 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 215.7 secs total energy = -1835.28937633 Ry Harris-Foulkes estimate = -1835.66432227 Ry estimated scf accuracy < 9.03072909 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 245.0 secs total energy = -1835.42732500 Ry Harris-Foulkes estimate = -1835.65680912 Ry estimated scf accuracy < 7.55198936 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 274.3 secs total energy = -1835.37726526 Ry Harris-Foulkes estimate = -1835.47849642 Ry estimated scf accuracy < 3.18081381 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 303.6 secs total energy = -1835.37568677 Ry Harris-Foulkes estimate = -1835.43355567 Ry estimated scf accuracy < 0.98843409 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 1.5 total cpu time spent up to now is 333.8 secs total energy = -1835.35156545 Ry Harris-Foulkes estimate = -1835.39550580 Ry estimated scf accuracy < 0.33645010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 4.6 total cpu time spent up to now is 370.0 secs total energy = -1835.34743830 Ry Harris-Foulkes estimate = -1835.37243131 Ry estimated scf accuracy < 2.73662168 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.6 total cpu time spent up to now is 400.3 secs total energy = -1835.30490034 Ry Harris-Foulkes estimate = -1835.35301455 Ry estimated scf accuracy < 0.59252362 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 431.9 secs total energy = -1835.35894321 Ry Harris-Foulkes estimate = -1835.36619499 Ry estimated scf accuracy < 4.36965608 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 461.9 secs total energy = -1835.31251576 Ry Harris-Foulkes estimate = -1835.36010752 Ry estimated scf accuracy < 4.00847904 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 491.1 secs total energy = -1835.33725875 Ry Harris-Foulkes estimate = -1835.34111249 Ry estimated scf accuracy < 0.69179902 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 520.6 secs total energy = -1835.33360008 Ry Harris-Foulkes estimate = -1835.33836955 Ry estimated scf accuracy < 0.42267816 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 549.9 secs total energy = -1835.33529649 Ry Harris-Foulkes estimate = -1835.33704005 Ry estimated scf accuracy < 0.01907377 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 10.0 total cpu time spent up to now is 597.1 secs total energy = -1835.33364897 Ry Harris-Foulkes estimate = -1835.33792226 Ry estimated scf accuracy < 0.17020690 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 2.3 total cpu time spent up to now is 628.8 secs total energy = -1835.33491776 Ry Harris-Foulkes estimate = -1835.33723083 Ry estimated scf accuracy < 0.05648259 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 1.1 total cpu time spent up to now is 658.4 secs total energy = -1835.33574723 Ry Harris-Foulkes estimate = -1835.33652923 Ry estimated scf accuracy < 0.01849189 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 687.7 secs total energy = -1835.33611424 Ry Harris-Foulkes estimate = -1835.33621652 Ry estimated scf accuracy < 0.00099194 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 5.3 total cpu time spent up to now is 725.4 secs total energy = -1835.33614161 Ry Harris-Foulkes estimate = -1835.33618525 Ry estimated scf accuracy < 0.00034406 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 755.5 secs total energy = -1835.33615518 Ry Harris-Foulkes estimate = -1835.33616750 Ry estimated scf accuracy < 0.00012467 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 784.9 secs total energy = -1835.33615378 Ry Harris-Foulkes estimate = -1835.33616338 Ry estimated scf accuracy < 0.00008800 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 814.1 secs total energy = -1835.33614896 Ry Harris-Foulkes estimate = -1835.33617348 Ry estimated scf accuracy < 0.00185209 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 843.6 secs total energy = -1835.33615453 Ry Harris-Foulkes estimate = -1835.33616429 Ry estimated scf accuracy < 0.00065347 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 872.9 secs total energy = -1835.33615532 Ry Harris-Foulkes estimate = -1835.33616239 Ry estimated scf accuracy < 0.00005892 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 902.3 secs total energy = -1835.33613858 Ry Harris-Foulkes estimate = -1835.33617969 Ry estimated scf accuracy < 0.00329704 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 931.8 secs total energy = -1835.33615871 Ry Harris-Foulkes estimate = -1835.33616062 Ry estimated scf accuracy < 0.00005062 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 961.1 secs total energy = -1835.33615891 Ry Harris-Foulkes estimate = -1835.33616080 Ry estimated scf accuracy < 0.00007125 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 990.4 secs total energy = -1835.33615965 Ry Harris-Foulkes estimate = -1835.33616003 Ry estimated scf accuracy < 0.00000289 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1020.0 secs total energy = -1835.33615965 Ry Harris-Foulkes estimate = -1835.33616006 Ry estimated scf accuracy < 0.00000297 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1050.0 secs total energy = -1835.33615979 Ry Harris-Foulkes estimate = -1835.33615991 Ry estimated scf accuracy < 0.00000114 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1079.4 secs total energy = -1835.33615975 Ry Harris-Foulkes estimate = -1835.33615994 Ry estimated scf accuracy < 0.00000187 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1108.8 secs total energy = -1835.33615970 Ry Harris-Foulkes estimate = -1835.33616003 Ry estimated scf accuracy < 0.00002354 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1138.2 secs total energy = -1835.33615983 Ry Harris-Foulkes estimate = -1835.33615988 Ry estimated scf accuracy < 0.00000064 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1167.7 secs total energy = -1835.33615985 Ry Harris-Foulkes estimate = -1835.33615987 Ry estimated scf accuracy < 0.00000073 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1197.1 secs total energy = -1835.33615980 Ry Harris-Foulkes estimate = -1835.33615990 Ry estimated scf accuracy < 0.00000436 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1226.8 secs total energy = -1835.33615984 Ry Harris-Foulkes estimate = -1835.33615987 Ry estimated scf accuracy < 0.00000190 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1256.2 secs total energy = -1835.33615986 Ry Harris-Foulkes estimate = -1835.33615986 Ry estimated scf accuracy < 0.00000010 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1285.6 secs total energy = -1835.33615986 Ry Harris-Foulkes estimate = -1835.33615986 Ry estimated scf accuracy < 0.00000009 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1315.0 secs total energy = -1835.33615986 Ry Harris-Foulkes estimate = -1835.33615986 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1347.3 secs total energy = -1835.33615986 Ry Harris-Foulkes estimate = -1835.33615986 Ry estimated scf accuracy < 0.00000008 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1376.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27821 PWs) bands (ev): -74.1342 -74.1342 -74.1336 -74.1336 -74.1044 -74.1044 -74.1038 -74.1038 -43.9328 -43.9328 -43.9327 -43.9327 -43.8943 -43.8943 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7710 -42.7710 -42.5575 -42.5575 -42.5567 -42.5567 -42.5420 -42.5420 -42.5414 -42.5414 -23.5664 -23.5664 -23.5421 -23.5421 -23.5357 -23.5357 -23.5203 -23.5203 -18.6940 -18.6940 -18.5217 -18.5217 -18.4689 -18.4689 -18.2881 -18.2881 -18.2861 -18.2861 -18.2667 -18.2667 -18.2396 -18.2396 -18.2366 -18.2366 -17.9241 -17.9241 -17.9212 -17.9212 -17.8637 -17.8637 -17.8564 -17.8564 -17.6862 -17.6862 -17.6186 -17.6186 -17.5824 -17.5824 -17.5273 -17.5273 -7.3212 -7.3212 -7.2781 -7.2781 -7.2394 -7.2394 -7.1788 -7.1788 -7.0842 -7.0842 -7.0358 -7.0358 -7.0007 -7.0007 -6.9868 -6.9868 -6.9163 -6.9163 -6.9162 -6.9162 -6.9041 -6.9041 -6.8878 -6.8878 -2.0692 -2.0692 -1.8339 -1.8339 -1.7049 -1.7049 -1.4349 -1.4349 -1.1701 -1.1701 -0.9710 -0.9710 -0.9491 -0.9491 -0.8761 -0.8761 -0.8696 -0.8696 -0.8257 -0.8257 -0.8232 -0.8232 -0.7961 -0.7961 -0.7332 -0.7332 -0.6997 -0.6997 -0.6875 -0.6875 -0.6446 -0.6446 -0.5606 -0.5606 -0.1793 -0.1793 0.0347 0.0347 0.1718 0.1718 0.2184 0.2184 0.2664 0.2664 0.2762 0.2762 0.3364 0.3364 0.5127 0.5127 0.6499 0.6499 0.6737 0.6737 0.7116 0.7116 0.7134 0.7134 0.8106 0.8106 0.8114 0.8114 0.8245 0.8245 0.9596 0.9596 0.9782 0.9782 1.0029 1.0029 1.0359 1.0359 1.1910 1.1910 1.2315 1.2315 1.2451 1.2451 1.2534 1.2534 1.3476 1.3476 1.3559 1.3559 1.4176 1.4176 1.4587 1.4587 1.6167 1.6167 1.6652 1.6652 1.6915 1.6915 1.7055 1.7055 4.6761 4.6761 5.1011 5.1011 5.1730 5.1730 5.1885 5.1885 5.2270 5.2270 5.2396 5.2396 5.2899 5.2899 5.3094 5.3094 5.3411 5.3411 5.3643 5.3643 5.4004 5.4004 5.5453 5.5453 5.7883 5.7883 6.0730 6.0730 6.1359 6.1359 6.6070 6.6070 7.5923 7.5923 7.6946 7.6946 7.7938 7.7938 7.7987 7.7987 9.5595 9.5595 11.8944 11.8944 12.2782 12.2782 12.6625 12.6625 12.7168 12.7168 12.7827 12.7827 12.9352 12.9352 12.9779 12.9779 13.0359 13.0359 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9907 0.9907 0.9622 0.9622 0.7122 0.7122 0.3104 0.3104 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3312 ( 27881 PWs) bands (ev): -74.1351 -74.1351 -74.1347 -74.1347 -74.1053 -74.1053 -74.1049 -74.1049 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5572 -42.5572 -42.5568 -42.5568 -42.5421 -42.5421 -42.5418 -42.5418 -23.5603 -23.5603 -23.5482 -23.5482 -23.5318 -23.5318 -23.5242 -23.5242 -18.6470 -18.6470 -18.5436 -18.5436 -18.4634 -18.4634 -18.3584 -18.3584 -18.2661 -18.2661 -18.2550 -18.2550 -18.2392 -18.2392 -18.2381 -18.2381 -17.9249 -17.9249 -17.9236 -17.9236 -17.8637 -17.8637 -17.8608 -17.8608 -17.6605 -17.6605 -17.6262 -17.6262 -17.5709 -17.5709 -17.5416 -17.5416 -7.3077 -7.3077 -7.2861 -7.2861 -7.2226 -7.2226 -7.1913 -7.1913 -7.0622 -7.0622 -7.0356 -7.0356 -6.9877 -6.9877 -6.9768 -6.9768 -6.9512 -6.9512 -6.9328 -6.9328 -6.9040 -6.9040 -6.8952 -6.8952 -1.9190 -1.9190 -1.7458 -1.7458 -1.6454 -1.6454 -1.4104 -1.4104 -1.1742 -1.1742 -1.0302 -1.0302 -1.0195 -1.0195 -0.9613 -0.9613 -0.9102 -0.9102 -0.8679 -0.8679 -0.8034 -0.8034 -0.7618 -0.7618 -0.7096 -0.7096 -0.6287 -0.6287 -0.6248 -0.6248 -0.5801 -0.5801 -0.5670 -0.5670 -0.2573 -0.2573 -0.1857 -0.1857 -0.1128 -0.1128 0.1609 0.1609 0.1913 0.1913 0.4304 0.4304 0.4394 0.4394 0.5087 0.5087 0.5522 0.5522 0.5667 0.5667 0.6479 0.6479 0.7147 0.7147 0.7499 0.7499 0.8012 0.8012 0.8401 0.8401 0.9489 0.9489 1.1081 1.1081 1.1188 1.1188 1.1923 1.1923 1.2114 1.2114 1.2477 1.2477 1.2810 1.2810 1.2889 1.2889 1.3582 1.3582 1.3865 1.3865 1.4412 1.4412 1.4814 1.4814 1.5229 1.5229 1.5599 1.5599 1.6682 1.6682 1.6715 1.6715 4.8141 4.8141 5.0803 5.0803 5.1691 5.1691 5.2066 5.2066 5.2548 5.2548 5.2837 5.2837 5.2986 5.2986 5.3261 5.3261 5.3581 5.3581 5.3705 5.3705 5.4087 5.4087 5.4702 5.4702 5.8780 5.8780 6.0683 6.0683 6.3302 6.3302 6.6492 6.6492 7.4576 7.4576 7.5699 7.5699 7.6962 7.6962 7.7113 7.7113 9.9915 9.9915 11.0836 11.0836 12.5021 12.5021 12.5285 12.5285 12.6218 12.6218 12.8801 12.8801 13.0423 13.0423 13.1071 13.1071 13.2291 13.2291 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9941 0.9941 0.9826 0.9826 0.8815 0.8815 0.4154 0.4154 0.2226 0.2226 0.0170 0.0170 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307-0.0025 ( 27860 PWs) bands (ev): -74.1350 -74.1350 -74.1340 -74.1340 -74.1052 -74.1052 -74.1042 -74.1042 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5575 -42.5575 -42.5568 -42.5568 -42.5421 -42.5421 -42.5414 -42.5414 -23.5658 -23.5658 -23.5420 -23.5420 -23.5355 -23.5355 -23.5202 -23.5202 -18.6967 -18.6967 -18.5158 -18.5158 -18.4609 -18.4609 -18.2879 -18.2879 -18.2853 -18.2853 -18.2640 -18.2640 -18.2414 -18.2414 -18.2372 -18.2372 -17.8945 -17.8945 -17.8897 -17.8897 -17.8343 -17.8343 -17.8265 -17.8265 -17.7112 -17.7112 -17.6623 -17.6623 -17.6219 -17.6219 -17.5653 -17.5653 -7.3251 -7.3251 -7.2734 -7.2734 -7.2345 -7.2345 -7.1786 -7.1786 -7.0895 -7.0895 -7.0299 -7.0299 -6.9947 -6.9947 -6.9892 -6.9892 -6.9171 -6.9171 -6.9143 -6.9143 -6.9020 -6.9020 -6.8892 -6.8892 -2.0791 -2.0791 -1.8382 -1.8382 -1.7066 -1.7066 -1.4346 -1.4346 -1.0120 -1.0120 -0.9440 -0.9440 -0.9081 -0.9081 -0.8550 -0.8550 -0.8252 -0.8252 -0.8189 -0.8189 -0.7850 -0.7850 -0.7688 -0.7688 -0.7404 -0.7404 -0.7360 -0.7360 -0.7081 -0.7081 -0.6349 -0.6349 -0.5448 -0.5448 -0.1885 -0.1885 -0.0192 -0.0192 0.1856 0.1856 0.2094 0.2094 0.2564 0.2564 0.3337 0.3337 0.4261 0.4261 0.4532 0.4532 0.6149 0.6149 0.6832 0.6832 0.7091 0.7091 0.7815 0.7815 0.7885 0.7885 0.8439 0.8439 0.8746 0.8746 0.9198 0.9198 0.9395 0.9395 0.9962 0.9962 1.0383 1.0383 1.0436 1.0436 1.1080 1.1080 1.1166 1.1166 1.2774 1.2774 1.3250 1.3250 1.3843 1.3843 1.4547 1.4547 1.4807 1.4807 1.5775 1.5775 1.5984 1.5984 1.6243 1.6243 1.6533 1.6533 4.6703 4.6703 5.1029 5.1029 5.1682 5.1682 5.2172 5.2172 5.2462 5.2462 5.2585 5.2585 5.2971 5.2971 5.3180 5.3180 5.3400 5.3400 5.3767 5.3767 5.4089 5.4089 5.5476 5.5476 5.7721 5.7721 6.0586 6.0586 6.1209 6.1209 6.5778 6.5778 7.5890 7.5890 7.7073 7.7073 7.8126 7.8126 7.8461 7.8461 10.0390 10.0390 12.0000 12.0000 12.2923 12.2923 12.5319 12.5319 12.7527 12.7527 12.8464 12.8464 12.9713 12.9713 13.0581 13.0581 13.1849 13.1850 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9843 0.9843 0.9313 0.9313 0.7282 0.7282 0.1536 0.1536 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307 0.3287 ( 27872 PWs) bands (ev): -74.1349 -74.1349 -74.1346 -74.1346 -74.1051 -74.1051 -74.1048 -74.1048 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5572 -42.5572 -42.5568 -42.5568 -42.5421 -42.5421 -42.5418 -42.5418 -23.5599 -23.5599 -23.5479 -23.5479 -23.5317 -23.5317 -23.5241 -23.5241 -18.6470 -18.6470 -18.5402 -18.5402 -18.4585 -18.4585 -18.3564 -18.3564 -18.2645 -18.2645 -18.2546 -18.2546 -18.2396 -18.2396 -18.2372 -18.2372 -17.8995 -17.8995 -17.8872 -17.8872 -17.8407 -17.8407 -17.8293 -17.8293 -17.6865 -17.6865 -17.6680 -17.6680 -17.6059 -17.6059 -17.5811 -17.5811 -7.3094 -7.3094 -7.2833 -7.2833 -7.2194 -7.2194 -7.1903 -7.1903 -7.0648 -7.0648 -7.0327 -7.0327 -6.9861 -6.9861 -6.9743 -6.9743 -6.9499 -6.9499 -6.9321 -6.9321 -6.9037 -6.9037 -6.8954 -6.8954 -1.9277 -1.9277 -1.7500 -1.7500 -1.6390 -1.6390 -1.4126 -1.4126 -1.1162 -1.1162 -1.0016 -1.0016 -0.9566 -0.9566 -0.9384 -0.9384 -0.8222 -0.8222 -0.8191 -0.8191 -0.7816 -0.7816 -0.7495 -0.7495 -0.6839 -0.6839 -0.6687 -0.6687 -0.6241 -0.6241 -0.5865 -0.5865 -0.5730 -0.5730 -0.2652 -0.2652 -0.1720 -0.1720 -0.1495 -0.1495 0.1660 0.1660 0.2257 0.2257 0.3920 0.3920 0.4876 0.4876 0.4957 0.4957 0.5678 0.5678 0.5748 0.5748 0.6597 0.6597 0.7316 0.7316 0.7590 0.7590 0.7945 0.7945 0.8448 0.8448 0.9591 0.9591 0.9725 0.9725 1.0753 1.0753 1.1591 1.1591 1.1735 1.1735 1.1832 1.1832 1.2268 1.2268 1.2627 1.2627 1.3285 1.3285 1.3719 1.3719 1.4029 1.4029 1.4584 1.4584 1.5601 1.5601 1.5798 1.5798 1.6077 1.6077 1.6159 1.6159 4.8127 4.8127 5.0801 5.0801 5.1763 5.1763 5.2318 5.2318 5.2813 5.2813 5.3036 5.3036 5.3164 5.3164 5.3286 5.3286 5.3530 5.3530 5.3907 5.3907 5.4108 5.4108 5.4705 5.4705 5.8695 5.8695 6.0607 6.0607 6.3237 6.3237 6.6347 6.6347 7.4647 7.4647 7.5717 7.5717 7.7160 7.7160 7.7475 7.7475 10.4195 10.4195 11.3992 11.3992 12.3586 12.3586 12.4347 12.4347 12.7220 12.7220 12.9987 12.9987 13.0194 13.0194 13.1854 13.1854 13.2002 13.2002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9950 0.9950 0.9751 0.9751 0.9384 0.9384 0.8613 0.8613 0.5087 0.5087 0.0606 0.0606 0.0146 0.0146 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307-0.3337 ( 27863 PWs) bands (ev): -74.1351 -74.1351 -74.1341 -74.1341 -74.1053 -74.1053 -74.1043 -74.1043 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 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-0.1545 -0.1545 0.1578 0.1578 0.1856 0.1856 0.4368 0.4368 0.4498 0.4498 0.5305 0.5305 0.5389 0.5389 0.5796 0.5796 0.6757 0.6757 0.7029 0.7029 0.7911 0.7911 0.8307 0.8307 0.8806 0.8806 0.9136 0.9136 0.9913 0.9913 1.0039 1.0039 1.1315 1.1315 1.1483 1.1483 1.2135 1.2135 1.2685 1.2685 1.2941 1.2941 1.3196 1.3196 1.3745 1.3745 1.4377 1.4377 1.4673 1.4673 1.5406 1.5406 1.5492 1.5492 1.6004 1.6004 1.6197 1.6197 4.8137 4.8137 5.0802 5.0802 5.1762 5.1762 5.2344 5.2344 5.2779 5.2779 5.3077 5.3077 5.3137 5.3137 5.3296 5.3296 5.3590 5.3590 5.3896 5.3896 5.4140 5.4140 5.4665 5.4665 5.8705 5.8705 6.0601 6.0601 6.3208 6.3208 6.6384 6.6384 7.4472 7.4472 7.5910 7.5910 7.7123 7.7123 7.7525 7.7525 10.4325 10.4325 11.3787 11.3787 12.3709 12.3709 12.4280 12.4280 12.6618 12.6618 13.0172 13.0172 13.0334 13.0334 13.1485 13.1485 13.2920 13.2920 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 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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 0.9998 0.9998 0.9961 0.9961 0.9664 0.9664 0.9489 0.9489 0.8525 0.8525 0.3988 0.3988 0.0655 0.0655 0.0115 0.0115 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6613 0.0050 ( 27900 PWs) bands (ev): -74.1356 -74.1356 -74.1348 -74.1348 -74.1058 -74.1058 -74.1050 -74.1050 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5575 -42.5575 -42.5568 -42.5568 -42.5421 -42.5421 -42.5415 -42.5415 -23.5651 -23.5651 -23.5419 -23.5419 -23.5354 -23.5354 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0.8857 0.8857 0.8951 0.8951 0.9408 0.9408 0.9692 0.9692 1.0490 1.0490 1.0632 1.0632 1.3322 1.3322 1.3494 1.3494 1.4257 1.4257 1.4586 1.4586 1.4924 1.4924 1.5072 1.5072 1.5198 1.5198 1.5739 1.5739 1.6857 1.6857 4.6659 4.6659 5.0986 5.0986 5.1578 5.1578 5.2291 5.2291 5.2562 5.2562 5.2728 5.2728 5.3040 5.3040 5.3286 5.3286 5.3456 5.3456 5.3771 5.3771 5.4384 5.4384 5.5518 5.5518 5.7559 5.7559 6.0418 6.0418 6.1078 6.1078 6.5537 6.5537 7.5828 7.5828 7.7205 7.7205 7.8322 7.8322 7.8947 7.8947 11.0795 11.0795 11.3599 11.3599 12.0765 12.0765 12.6445 12.6445 12.7505 12.7505 12.9489 12.9489 13.2521 13.2521 13.2666 13.2666 13.3295 13.3295 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9973 0.9973 0.9742 0.9742 0.8612 0.8612 0.6408 0.6408 0.1493 0.1493 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6613 0.3362 ( 27848 PWs) bands (ev): -74.1348 -74.1348 -74.1338 -74.1338 -74.1050 -74.1050 -74.1039 -74.1039 -43.9328 -43.9328 -43.9327 -43.9327 -43.8943 -43.8943 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5572 -42.5572 -42.5568 -42.5568 -42.5420 -42.5420 -42.5418 -42.5418 -23.5593 -23.5593 -23.5477 -23.5477 -23.5316 -23.5316 -23.5239 -23.5239 -18.6484 -18.6484 -18.5346 -18.5346 -18.4547 -18.4547 -18.3525 -18.3525 -18.2649 -18.2649 -18.2511 -18.2511 -18.2403 -18.2403 -18.2390 -18.2390 -17.8549 -17.8549 -17.8417 -17.8417 -17.7947 -17.7947 -17.7943 -17.7943 -17.7256 -17.7256 -17.7170 -17.7170 -17.6645 -17.6645 -17.6312 -17.6312 -7.3110 -7.3110 -7.2807 -7.2807 -7.2161 -7.2161 -7.1895 -7.1895 -7.0674 -7.0674 -7.0292 -7.0292 -6.9862 -6.9862 -6.9714 -6.9714 -6.9482 -6.9482 -6.9311 -6.9311 -6.9031 -6.9031 -6.8959 -6.8959 -1.9387 -1.9387 -1.7547 -1.7547 -1.6422 -1.6422 -1.4078 -1.4078 -1.0860 -1.0860 -0.9929 -0.9929 -0.9166 -0.9166 -0.9030 -0.9030 -0.8034 -0.8034 -0.7911 -0.7911 -0.7797 -0.7797 -0.6707 -0.6707 -0.6280 -0.6280 -0.6142 -0.6142 -0.5627 -0.5627 -0.5378 -0.5378 -0.5157 -0.5157 -0.3077 -0.3077 -0.2028 -0.2028 -0.1718 -0.1718 0.1300 0.1300 0.2293 0.2293 0.3649 0.3649 0.4830 0.4830 0.4885 0.4885 0.5432 0.5432 0.6046 0.6046 0.6585 0.6585 0.7007 0.7007 0.7530 0.7530 0.8148 0.8148 0.8301 0.8301 0.8864 0.8864 0.9186 0.9186 0.9689 0.9689 0.9836 0.9836 1.1660 1.1660 1.1847 1.1847 1.1948 1.1948 1.3020 1.3020 1.3195 1.3195 1.3659 1.3659 1.4025 1.4025 1.4646 1.4646 1.5488 1.5488 1.5625 1.5625 1.5802 1.5802 1.6208 1.6208 4.8132 4.8132 5.0841 5.0841 5.1803 5.1803 5.2510 5.2510 5.2817 5.2817 5.3060 5.3060 5.3332 5.3332 5.3429 5.3429 5.3597 5.3597 5.4084 5.4084 5.4303 5.4303 5.4750 5.4750 5.8623 5.8623 6.0492 6.0492 6.3140 6.3140 6.6259 6.6259 7.4529 7.4529 7.5981 7.5981 7.7368 7.7368 7.7899 7.7899 11.3872 11.3872 11.5817 11.5817 11.9219 11.9219 12.2220 12.2220 12.7456 12.7456 12.9417 12.9417 13.1184 13.1184 13.2873 13.2873 13.3118 13.3118 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9949 0.9949 0.9704 0.9704 0.8154 0.8154 0.6840 0.6840 0.3879 0.3879 0.0173 0.0173 0.0035 0.0035 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27859 PWs) bands (ev): -74.1352 -74.1352 -74.1339 -74.1339 -74.1054 -74.1054 -74.1041 -74.1041 -43.9328 -43.9328 -43.9327 -43.9327 -43.8943 -43.8943 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5572 -42.5572 -42.5568 -42.5568 -42.5420 -42.5420 -42.5417 -42.5417 -23.5589 -23.5589 -23.5435 -23.5435 -23.5366 -23.5366 -23.5256 -23.5256 -18.6531 -18.6531 -18.5662 -18.5662 -18.4262 -18.4262 -18.3265 -18.3265 -18.2856 -18.2856 -18.2842 -18.2842 -18.2371 -18.2371 -18.2349 -18.2349 -17.9224 -17.9224 -17.9206 -17.9206 -17.8644 -17.8644 -17.8606 -17.8606 -17.6615 -17.6615 -17.6226 -17.6226 -17.5746 -17.5746 -17.5421 -17.5421 -7.2938 -7.2938 -7.2591 -7.2591 -7.2409 -7.2409 -7.1963 -7.1963 -7.0588 -7.0588 -7.0246 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6.0167 6.0167 6.3402 6.3402 6.6330 6.6330 7.4177 7.4177 7.5037 7.5037 7.7864 7.7864 7.7928 7.7928 10.0059 10.0059 11.1648 11.1648 12.2261 12.2261 12.6907 12.6907 12.8685 12.8685 12.9437 12.9437 13.0390 13.0390 13.0676 13.0676 13.1633 13.1634 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 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0.0000 0.0000 k = 0.3333-0.0000 0.3312 ( 27853 PWs) bands (ev): -74.1349 -74.1349 -74.1339 -74.1339 -74.1051 -74.1051 -74.1041 -74.1041 -43.9327 -43.9327 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5570 -42.5570 -42.5568 -42.5568 -42.5421 -42.5421 -42.5420 -42.5420 -23.5533 -23.5533 -23.5422 -23.5422 -23.5391 -23.5391 -23.5301 -23.5301 -18.6057 -18.6057 -18.5245 -18.5245 -18.4879 -18.4879 -18.4047 -18.4047 -18.2641 -18.2641 -18.2593 -18.2593 -18.2384 -18.2384 -18.2373 -18.2373 -17.9233 -17.9233 -17.9225 -17.9225 -17.8653 -17.8653 -17.8637 -17.8637 -17.6388 -17.6388 -17.6137 -17.6137 -17.5787 -17.5787 -17.5563 -17.5563 -7.2796 -7.2796 -7.2569 -7.2569 -7.2357 -7.2357 -7.2080 -7.2080 -7.0381 -7.0381 -7.0167 -7.0167 -6.9871 -6.9871 -6.9770 -6.9770 -6.9627 -6.9627 -6.9404 -6.9404 -6.9327 -6.9327 -6.9248 -6.9248 -1.8013 -1.8013 -1.6788 -1.6788 -1.5776 -1.5776 -1.3951 -1.3951 -1.1545 -1.1545 -1.0470 -1.0470 -1.0187 -1.0187 -1.0064 -1.0064 -0.9358 -0.9358 -0.9045 -0.9045 -0.8808 -0.8808 -0.8647 -0.8647 -0.6405 -0.6405 -0.6218 -0.6218 -0.5557 -0.5557 -0.5189 -0.5189 -0.4701 -0.4701 -0.2290 -0.2290 -0.1634 -0.1634 -0.0862 -0.0862 -0.0524 -0.0524 0.0328 0.0328 0.0449 0.0449 0.3182 0.3182 0.4788 0.4788 0.5152 0.5152 0.5347 0.5347 0.6019 0.6019 0.8724 0.8724 0.8856 0.8856 0.9427 0.9427 0.9689 0.9689 1.0513 1.0513 1.1250 1.1250 1.1363 1.1363 1.1710 1.1710 1.1921 1.1921 1.2296 1.2296 1.2546 1.2546 1.3255 1.3255 1.4156 1.4156 1.4292 1.4292 1.4451 1.4451 1.4691 1.4691 1.4960 1.4960 1.5396 1.5396 1.5693 1.5693 1.6003 1.6003 4.9263 4.9263 5.1345 5.1345 5.1735 5.1735 5.2665 5.2665 5.2862 5.2862 5.2921 5.2921 5.3247 5.3247 5.3380 5.3380 5.3591 5.3591 5.3831 5.3831 5.4040 5.4040 5.4205 5.4205 6.0008 6.0008 6.2457 6.2457 6.2838 6.2838 6.6082 6.6082 7.4000 7.4000 7.5117 7.5117 7.5861 7.5861 7.6242 7.6242 10.3972 10.3972 11.4027 11.4027 11.4607 11.4607 12.2236 12.2236 12.8053 12.8053 12.9065 12.9065 13.0017 13.0017 13.1591 13.1591 13.3952 13.3952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9929 0.9929 0.9891 0.9891 0.8921 0.8921 0.7571 0.7571 0.3969 0.3969 0.1014 0.1014 0.0237 0.0237 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307-0.0025 ( 27859 PWs) bands (ev): -74.1347 -74.1347 -74.1344 -74.1344 -74.1049 -74.1049 -74.1046 -74.1046 -43.9328 -43.9328 -43.9327 -43.9327 -43.8944 -43.8944 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-0.2547 -0.2270 -0.2270 -0.0096 -0.0096 0.1260 0.1260 0.1645 0.1645 0.3496 0.3496 0.4690 0.4690 0.5157 0.5157 0.6154 0.6154 0.6686 0.6686 0.7095 0.7095 0.7437 0.7437 0.7996 0.7996 0.8050 0.8050 0.8665 0.8665 0.9298 0.9298 0.9831 0.9831 1.0604 1.0604 1.0840 1.0840 1.1386 1.1386 1.1767 1.1767 1.2221 1.2221 1.2768 1.2768 1.3062 1.3062 1.3864 1.3864 1.4263 1.4263 1.4573 1.4573 1.5087 1.5087 1.5176 1.5176 1.6233 1.6233 1.6399 1.6399 4.8052 4.8052 5.0373 5.0373 5.2347 5.2347 5.2467 5.2467 5.2782 5.2782 5.2992 5.2992 5.3270 5.3270 5.3426 5.3426 5.3597 5.3597 5.3861 5.3861 5.4127 5.4127 5.4745 5.4745 5.8415 5.8415 6.0037 6.0037 6.3349 6.3349 6.6186 6.6186 7.4107 7.4107 7.5045 7.5045 7.8160 7.8160 7.8255 7.8255 10.4440 10.4440 11.4767 11.4767 12.3687 12.3687 12.5320 12.5320 12.8023 12.8023 12.9568 12.9569 13.0717 13.0717 13.1077 13.1077 13.2339 13.2340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9960 0.9960 0.9818 0.9818 0.8747 0.8747 0.6891 0.6891 0.3876 0.3876 0.0831 0.0831 0.0127 0.0127 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307 0.3287 ( 27871 PWs) bands (ev): -74.1347 -74.1347 -74.1347 -74.1347 -74.1049 -74.1049 -74.1049 -74.1049 -43.9327 -43.9327 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5570 -42.5570 -42.5568 -42.5568 -42.5421 -42.5421 -42.5420 -42.5420 -23.5529 -23.5529 -23.5419 -23.5419 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0.9879 1.0056 1.0056 1.0612 1.0612 1.1175 1.1175 1.1643 1.1643 1.1758 1.1758 1.2159 1.2159 1.2407 1.2407 1.2879 1.2879 1.3110 1.3110 1.3489 1.3489 1.3704 1.3704 1.4435 1.4435 1.5251 1.5251 1.5373 1.5373 1.5712 1.5712 1.5807 1.5807 4.9295 4.9295 5.1337 5.1337 5.1709 5.1709 5.2870 5.2870 5.3030 5.3030 5.3147 5.3147 5.3241 5.3241 5.3521 5.3521 5.3702 5.3702 5.3786 5.3786 5.4124 5.4124 5.4233 5.4233 5.9984 5.9984 6.2396 6.2396 6.2742 6.2742 6.5978 6.5978 7.3975 7.3975 7.5214 7.5214 7.5924 7.5924 7.6498 7.6498 10.7895 10.7895 11.6750 11.6750 11.7706 11.7706 12.3827 12.3827 12.7277 12.7277 12.7844 12.7844 13.0687 13.0687 13.1305 13.1305 13.3216 13.3217 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.9761 0.9761 0.9451 0.9451 0.8965 0.8965 0.5241 0.5241 0.2261 0.2261 0.1356 0.1356 0.0129 0.0129 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3307-0.3337 ( 27838 PWs) bands (ev): -74.1342 -74.1342 -74.1340 -74.1340 -74.1044 -74.1044 -74.1042 -74.1042 -43.9327 -43.9327 -43.9327 -43.9327 -43.8944 -43.8944 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7711 -42.7711 -42.5569 -42.5569 -42.5568 -42.5568 -42.5421 -42.5421 -42.5420 -42.5420 -23.5529 -23.5529 -23.5420 -23.5420 -23.5388 -23.5388 -23.5300 -23.5300 -18.6059 -18.6059 -18.5208 -18.5208 -18.4841 -18.4841 -18.4006 -18.4006 -18.2639 -18.2639 -18.2575 -18.2575 -18.2384 -18.2384 -18.2363 -18.2363 -17.8952 -17.8952 -17.8914 -17.8914 -17.8404 -17.8404 -17.8376 -17.8376 -17.6709 -17.6709 -17.6483 -17.6483 -17.6153 -17.6153 -17.5908 -17.5908 -7.2806 -7.2806 -7.2549 -7.2549 -7.2340 -7.2340 -7.2069 -7.2069 -7.0394 -7.0394 -7.0144 -7.0144 -6.9858 -6.9858 -6.9762 -6.9762 -6.9611 -6.9611 -6.9401 -6.9401 -6.9309 -6.9309 -6.9236 -6.9236 -1.8075 -1.8075 -1.6821 -1.6821 -1.5788 -1.5788 -1.3922 -1.3922 -1.1195 -1.1195 -1.0034 -1.0034 -0.9810 -0.9810 -0.9559 -0.9559 -0.8922 -0.8922 -0.8599 -0.8599 -0.8252 -0.8252 -0.8022 -0.8022 -0.6509 -0.6509 -0.6321 -0.6321 -0.5837 -0.5837 -0.5149 -0.5149 -0.4758 -0.4758 -0.2410 -0.2410 -0.1979 -0.1979 -0.0953 -0.0953 -0.0526 -0.0526 0.0454 0.0454 0.0899 0.0899 0.3096 0.3096 0.4706 0.4706 0.5041 0.5041 0.5313 0.5313 0.6132 0.6132 0.8592 0.8592 0.9055 0.9055 0.9421 0.9421 0.9661 0.9661 1.0408 1.0408 1.0597 1.0597 1.1148 1.1148 1.1437 1.1437 1.1726 1.1726 1.2039 1.2039 1.2343 1.2343 1.2957 1.2957 1.3116 1.3116 1.3959 1.3959 1.4081 1.4081 1.4286 1.4286 1.5083 1.5083 1.5436 1.5436 1.5504 1.5504 1.5686 1.5686 4.9321 4.9321 5.1336 5.1336 5.1730 5.1730 5.2892 5.2892 5.3069 5.3069 5.3205 5.3205 5.3279 5.3279 5.3485 5.3485 5.3710 5.3710 5.3824 5.3824 5.4112 5.4112 5.4252 5.4252 5.9991 5.9991 6.2391 6.2391 6.2769 6.2769 6.6043 6.6043 7.3894 7.3894 7.5154 7.5154 7.6076 7.6076 7.6555 7.6555 10.8015 10.8015 11.6755 11.6755 11.7559 11.7559 12.3759 12.3759 12.7393 12.7393 12.7517 12.7517 13.0666 13.0666 13.1326 13.1326 13.3949 13.3953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9683 0.9683 0.9187 0.9187 0.8671 0.8671 0.5901 0.5901 0.2163 0.2163 0.1061 0.1061 0.0141 0.0141 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6613 0.0050 ( 27842 PWs) bands (ev): -74.1347 -74.1347 -74.1338 -74.1338 -74.1048 -74.1048 -74.1040 -74.1040 -43.9328 -43.9328 -43.9327 -43.9327 -43.8943 -43.8943 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7710 -42.7710 -42.5572 -42.5572 -42.5568 -42.5568 -42.5420 -42.5420 -42.5417 -42.5417 -23.5579 -23.5579 -23.5430 -23.5430 -23.5363 -23.5363 -23.5254 -23.5254 -18.6551 -18.6551 -18.5603 -18.5603 -18.4118 -18.4118 -18.3187 -18.3187 -18.2859 -18.2859 -18.2831 -18.2831 -18.2376 -18.2376 -18.2325 -18.2325 -17.8519 -17.8519 -17.8376 -17.8376 -17.7981 -17.7981 -17.7981 -17.7981 -17.7278 -17.7278 -17.7183 -17.7183 -17.6625 -17.6625 -17.6298 -17.6298 -7.2978 -7.2978 -7.2540 -7.2540 -7.2344 -7.2344 -7.1940 -7.1940 -7.0645 -7.0645 -7.0170 -7.0170 -6.9952 -6.9952 -6.9773 -6.9773 -6.9553 -6.9553 -6.9369 -6.9369 -6.9036 -6.9036 -6.9023 -6.9023 -1.9861 -1.9861 -1.8688 -1.8688 -1.5399 -1.5399 -1.3725 -1.3725 -1.0507 -1.0507 -0.9919 -0.9919 -0.9024 -0.9024 -0.8680 -0.8680 -0.8392 -0.8392 -0.8109 -0.8109 -0.7433 -0.7433 -0.7198 -0.7198 -0.6763 -0.6763 -0.6642 -0.6642 -0.5758 -0.5758 -0.5568 -0.5568 -0.4254 -0.4254 -0.2530 -0.2530 -0.2318 -0.2318 -0.0181 -0.0181 0.1080 0.1080 0.1146 0.1146 0.3651 0.3651 0.3969 0.3969 0.4905 0.4905 0.6109 0.6109 0.6808 0.6808 0.7048 0.7048 0.7560 0.7560 0.7905 0.7905 0.8207 0.8207 0.8279 0.8279 0.8387 0.8387 0.8558 0.8558 0.9831 0.9831 1.0392 1.0392 1.0742 1.0742 1.1648 1.1648 1.2241 1.2241 1.3016 1.3016 1.3128 1.3128 1.3329 1.3329 1.4447 1.4447 1.4570 1.4570 1.5176 1.5176 1.5404 1.5404 1.5795 1.5795 1.6143 1.6143 4.8041 4.8041 5.0377 5.0377 5.2357 5.2357 5.2533 5.2533 5.2789 5.2789 5.3195 5.3195 5.3334 5.3334 5.3547 5.3547 5.3704 5.3704 5.4070 5.4070 5.4347 5.4347 5.4766 5.4766 5.8376 5.8376 5.9993 5.9993 6.3227 6.3227 6.6082 6.6082 7.4079 7.4079 7.5101 7.5101 7.8434 7.8434 7.8621 7.8621 11.4514 11.4514 11.5733 11.5733 12.1276 12.1276 12.3239 12.3239 12.7260 12.7260 12.9716 12.9716 13.1203 13.1203 13.1455 13.1455 13.4572 13.4575 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9958 0.9958 0.9237 0.9237 0.8136 0.8136 0.4776 0.4776 0.2235 0.2235 0.0191 0.0191 0.0025 0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6613 0.3362 ( 27811 PWs) bands (ev): -74.1337 -74.1337 -74.1336 -74.1336 -74.1039 -74.1039 -74.1038 -74.1038 -43.9327 -43.9327 -43.9327 -43.9327 -43.8943 -43.8943 -43.8943 -43.8943 -42.8149 -42.8149 -42.8149 -42.8149 -42.7711 -42.7711 -42.7710 -42.7710 -42.5569 -42.5569 -42.5568 -42.5568 -42.5421 -42.5421 -42.5420 -42.5420 -23.5525 -23.5525 -23.5417 -23.5417 -23.5386 -23.5386 -23.5298 -23.5298 -18.6049 -18.6049 -18.5174 -18.5174 -18.4814 -18.4814 -18.3987 -18.3987 -18.2620 -18.2620 -18.2559 -18.2559 -18.2379 -18.2379 -18.2353 -18.2353 -17.8508 -17.8508 -17.8438 -17.8438 -17.8074 -17.8074 -17.8066 -17.8066 -17.7080 -17.7080 -17.6993 -17.6993 -17.6607 -17.6607 -17.6407 -17.6407 -7.2812 -7.2812 -7.2531 -7.2531 -7.2324 -7.2324 -7.2059 -7.2059 -7.0405 -7.0405 -7.0123 -7.0123 -6.9844 -6.9844 -6.9750 -6.9750 -6.9594 -6.9594 -6.9398 -6.9398 -6.9296 -6.9296 -6.9226 -6.9226 -1.8124 -1.8124 -1.6782 -1.6782 -1.5753 -1.5753 -1.3899 -1.3899 -1.0941 -1.0941 -1.0008 -1.0008 -0.9890 -0.9890 -0.9418 -0.9418 -0.8325 -0.8325 -0.8287 -0.8287 -0.7876 -0.7876 -0.7651 -0.7651 -0.6088 -0.6088 -0.5868 -0.5868 -0.5242 -0.5242 -0.4869 -0.4869 -0.4339 -0.4339 -0.2474 -0.2474 -0.2257 -0.2257 -0.0680 -0.0680 -0.0240 -0.0240 0.1143 0.1143 0.1181 0.1181 0.3060 0.3060 0.4047 0.4047 0.4386 0.4386 0.4588 0.4588 0.5236 0.5236 0.8047 0.8047 0.8866 0.8866 0.8952 0.8952 0.9414 0.9414 0.9856 0.9856 0.9961 0.9961 1.0864 1.0864 1.1314 1.1314 1.1595 1.1595 1.1981 1.1981 1.2572 1.2572 1.2693 1.2693 1.2849 1.2849 1.3597 1.3597 1.3687 1.3687 1.4341 1.4341 1.5154 1.5154 1.5396 1.5396 1.5619 1.5619 1.5836 1.5836 4.9316 4.9316 5.1325 5.1325 5.1720 5.1720 5.2930 5.2930 5.3067 5.3067 5.3205 5.3205 5.3394 5.3394 5.3576 5.3576 5.3803 5.3803 5.4081 5.4081 5.4294 5.4294 5.4535 5.4535 5.9981 5.9981 6.2362 6.2362 6.2724 6.2724 6.5960 6.5960 7.3937 7.3937 7.5284 7.5284 7.6187 7.6187 7.6801 7.6801 11.7380 11.7380 11.7828 11.7828 12.1723 12.1723 12.3771 12.3771 12.6187 12.6187 12.6396 12.6396 12.8224 12.8224 13.1065 13.1065 13.2081 13.2081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9884 0.9884 0.9687 0.9687 0.9185 0.9185 0.7376 0.7376 0.4248 0.4248 0.1223 0.1223 0.0177 0.0177 0.0038 0.0038 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3534 ev ! total energy = -1835.33615986 Ry Harris-Foulkes estimate = -1835.33615986 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1200.59549983 Ry hartree contribution = 689.99201553 Ry xc contribution = -289.24985199 Ry ewald contribution = -1035.47867718 Ry smearing contrib. (-TS) = -0.00414639 Ry convergence has been achieved in 43 iterations Writing output data file KMnF4.save init_run : 17.99s CPU 13.04s WALL ( 1 calls) electrons : 1850.34s CPU 1362.15s WALL ( 1 calls) Called by init_run: wfcinit : 15.94s CPU 11.60s WALL ( 1 calls) potinit : 0.31s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 1382.91s CPU 1116.32s WALL ( 43 calls) sum_band : 439.50s CPU 229.78s WALL ( 43 calls) v_of_rho : 1.09s CPU 0.56s WALL ( 44 calls) v_h : 0.06s CPU 0.04s WALL ( 44 calls) v_xc : 1.03s CPU 0.52s WALL ( 44 calls) newd : 25.21s CPU 14.65s WALL ( 44 calls) mix_rho : 1.48s CPU 0.75s WALL ( 43 calls) Called by c_bands: init_us_2 : 10.11s CPU 5.32s WALL ( 1218 calls) cegterg : 1273.04s CPU 1058.55s WALL ( 602 calls) Called by sum_band: sum_band:bec : 16.58s CPU 8.42s WALL ( 602 calls) addusdens : 12.51s CPU 8.76s WALL ( 43 calls) Called by *egterg: h_psi : 819.00s CPU 625.94s WALL ( 1676 calls) s_psi : 83.24s CPU 83.12s WALL ( 1676 calls) g_psi : 2.59s CPU 2.74s WALL ( 1060 calls) cdiaghg : 123.60s CPU 125.35s WALL ( 1662 calls) cegterg:over : 71.98s CPU 71.92s WALL ( 1060 calls) cegterg:upda : 53.21s CPU 53.57s WALL ( 1060 calls) cegterg:last : 33.26s CPU 33.12s WALL ( 602 calls) cdiaghg:chol : 8.35s CPU 8.58s WALL ( 1662 calls) cdiaghg:inve : 6.16s CPU 6.25s WALL ( 1662 calls) cdiaghg:para : 11.65s CPU 12.07s WALL ( 3324 calls) Called by h_psi: h_psi:vloc : 633.71s CPU 442.76s WALL ( 1676 calls) h_psi:vnl : 176.68s CPU 176.75s WALL ( 1676 calls) add_vuspsi : 87.51s CPU 87.37s WALL ( 1676 calls) General routines calbec : 210.64s CPU 151.32s WALL ( 2278 calls) fft : 2.90s CPU 1.47s WALL ( 832 calls) fftw : 844.87s CPU 540.47s WALL ( 1554732 calls) Parallel routines fft_scatter : 267.26s CPU 200.72s WALL ( 1555564 calls) PWSCF : 31m22.62s CPU 23m20.52s WALL This run was terminated on: 0:56:35 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=