Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:50 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 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 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 43 43 12 1311 1311 196 Max 44 44 13 1316 1316 201 Sum 3149 3149 885 94577 94577 14243 bravais-lattice index = 14 lattice parameter (alat) = 11.1380 a.u. unit-cell volume = 978.5189 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 11.138045 celldm(2)= 1.000000 celldm(3)= 0.708178 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.708178 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.412075 ) 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) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2353458), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4706916), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7060374), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2353458), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4706916), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7060374), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2353458), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4706916), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7060374), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2353458), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4706916), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7060374), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2353458), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4706916), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7060374), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2353458), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4706916), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7060374), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 94577 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 338, 108) NL pseudopotentials 0.57 Mb ( 169, 220) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1311) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 338, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.73 Mb ( 220, 2, 108) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.96129, renormalised to 90.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 17.5 secs total energy = -819.32866917 Ry Harris-Foulkes estimate = -820.35187047 Ry estimated scf accuracy < 1.48158484 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.8 secs total energy = -817.83099310 Ry Harris-Foulkes estimate = -821.06902956 Ry estimated scf accuracy < 10.62051159 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.5 total cpu time spent up to now is 42.8 secs total energy = -820.00635986 Ry Harris-Foulkes estimate = -820.10371781 Ry estimated scf accuracy < 0.35046364 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.5 secs total energy = -820.01639671 Ry Harris-Foulkes estimate = -820.03932909 Ry estimated scf accuracy < 0.09505624 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 60.2 secs total energy = -820.01633253 Ry Harris-Foulkes estimate = -820.02275991 Ry estimated scf accuracy < 0.01821857 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.0 total cpu time spent up to now is 70.9 secs total energy = -820.01913844 Ry Harris-Foulkes estimate = -820.01950700 Ry estimated scf accuracy < 0.00123818 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 7.0 total cpu time spent up to now is 83.9 secs total energy = -820.01936397 Ry Harris-Foulkes estimate = -820.01937479 Ry estimated scf accuracy < 0.00006664 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-08, avg # of iterations = 2.5 total cpu time spent up to now is 93.6 secs total energy = -820.01936867 Ry Harris-Foulkes estimate = -820.01937606 Ry estimated scf accuracy < 0.00001858 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 103.1 secs total energy = -820.01937203 Ry Harris-Foulkes estimate = -820.01937228 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 2.8 total cpu time spent up to now is 114.1 secs total energy = -820.01937218 Ry Harris-Foulkes estimate = -820.01937220 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 123.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11815 PWs) bands (ev): -71.3739 -71.3739 -71.3727 -71.3727 -41.1724 -41.1724 -41.1702 -41.1702 -39.9751 -39.9751 -39.9718 -39.9718 -39.9710 -39.9710 -39.9706 -39.9706 -23.0463 -23.0463 -23.0231 -23.0231 -17.2762 -17.2762 -17.0009 -17.0009 -16.9220 -16.9220 -16.9180 -16.9180 -16.8680 -16.8680 -16.8626 -16.8626 -6.7291 -6.7291 -6.6992 -6.6992 -6.4962 -6.4962 -6.4353 -6.4353 -6.4346 -6.4346 -6.4066 -6.4066 -0.4928 -0.4928 0.3622 0.3622 0.4962 0.4962 0.5003 0.5003 0.5026 0.5026 0.5758 0.5758 0.8940 0.8940 1.5379 1.5379 1.5400 1.5400 1.7822 1.7822 1.8153 1.8153 2.0319 2.0319 2.0365 2.0365 2.0641 2.0641 2.1413 2.1413 2.2066 2.2066 2.2083 2.2083 2.5058 2.5058 6.6934 6.6934 6.6953 6.6953 6.7592 6.7592 7.2088 7.2088 7.2506 7.2506 7.4455 7.4455 7.4573 7.4573 7.5924 7.5924 7.7935 7.7935 9.2696 9.2696 9.2770 9.2770 12.8168 12.8168 12.8561 12.8561 13.1192 13.1192 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 0.0539 0.0539 0.0234 0.0234 0.0000 0.0000 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 0.2353 ( 11827 PWs) bands (ev): -71.3744 -71.3744 -71.3736 -71.3736 -41.1727 -41.1727 -41.1705 -41.1705 -39.9751 -39.9751 -39.9725 -39.9725 -39.9713 -39.9713 -39.9710 -39.9710 -23.0429 -23.0429 -23.0212 -23.0212 -17.2511 -17.2511 -16.9763 -16.9763 -16.9194 -16.9194 -16.9154 -16.9154 -16.8717 -16.8717 -16.8671 -16.8671 -6.7484 -6.7484 -6.6957 -6.6957 -6.5111 -6.5111 -6.4467 -6.4467 -6.4343 -6.4343 -6.4269 -6.4269 -0.5663 -0.5663 0.3634 0.3634 0.3670 0.3670 0.5241 0.5241 0.5248 0.5248 0.6513 0.6513 0.7136 0.7136 1.2442 1.2442 1.2541 1.2541 1.9290 1.9290 1.9517 1.9517 1.9696 1.9696 2.0015 2.0015 2.0965 2.0965 2.1221 2.1221 2.1289 2.1289 2.1643 2.1643 2.5111 2.5111 6.7184 6.7184 6.8249 6.8249 6.8746 6.8746 7.2879 7.2879 7.3272 7.3272 7.4362 7.4362 7.5899 7.5899 7.7235 7.7235 8.1782 8.1782 9.2702 9.2702 9.7165 9.7165 13.0008 13.0008 13.0510 13.0510 13.0689 13.0689 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 0.9998 0.9998 0.9971 0.9971 0.1017 0.1017 0.0000 0.0000 0.0000 0.0000 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 0.4707 ( 11826 PWs) bands (ev): -71.3748 -71.3748 -71.3736 -71.3736 -41.1732 -41.1732 -41.1710 -41.1710 -39.9750 -39.9750 -39.9739 -39.9739 -39.9727 -39.9727 -39.9709 -39.9709 -23.0362 -23.0362 -23.0175 -23.0175 -17.1984 -17.1984 -16.9270 -16.9270 -16.9137 -16.9137 -16.9101 -16.9101 -16.8919 -16.8919 -16.8652 -16.8652 -6.7892 -6.7892 -6.6892 -6.6892 -6.5410 -6.5410 -6.5185 -6.5185 -6.4328 -6.4328 -6.4138 -6.4138 -0.7637 -0.7637 0.0867 0.0867 0.3658 0.3658 0.4593 0.4593 0.5833 0.5833 0.5890 0.5890 0.8007 0.8007 0.9760 0.9760 0.9848 0.9848 1.5407 1.5407 1.7510 1.7510 1.7846 1.7846 1.9110 1.9110 2.0697 2.0697 2.1044 2.1044 2.4084 2.4084 2.4322 2.4322 2.5225 2.5225 6.7401 6.7401 7.0795 7.0795 7.1261 7.1261 7.4364 7.4364 7.4552 7.4552 7.4960 7.4960 7.6011 7.6011 8.1187 8.1187 8.9146 8.9146 9.2614 9.2614 10.8897 10.8897 12.9508 12.9509 13.1455 13.1473 13.1550 13.1550 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 0.1004 0.1004 0.0274 0.0274 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7060 ( 11814 PWs) bands (ev): -71.3742 -71.3742 -71.3738 -71.3738 -41.1734 -41.1734 -41.1713 -41.1713 -39.9750 -39.9750 -39.9745 -39.9745 -39.9733 -39.9733 -39.9709 -39.9709 -23.0328 -23.0328 -23.0156 -23.0156 -17.1703 -17.1703 -16.9124 -16.9124 -16.9075 -16.9075 -16.9035 -16.9035 -16.9006 -16.9006 -16.8643 -16.8643 -6.8109 -6.8109 -6.6861 -6.6861 -6.5560 -6.5560 -6.5524 -6.5524 -6.4317 -6.4317 -6.4068 -6.4068 -0.8844 -0.8844 -0.0574 -0.0574 0.3673 0.3673 0.3738 0.3738 0.6196 0.6196 0.6298 0.6298 0.8731 0.8731 0.8800 0.8800 0.8898 0.8898 1.3830 1.3830 1.6423 1.6423 1.6815 1.6815 1.8689 1.8689 2.0485 2.0485 2.0820 2.0820 2.5108 2.5108 2.5407 2.5407 2.5474 2.5474 6.7504 6.7504 7.2028 7.2028 7.2483 7.2483 7.4415 7.4415 7.5531 7.5531 7.5709 7.5709 7.6289 7.6289 8.2806 8.2806 9.2603 9.2603 9.2616 9.2616 12.1226 12.1226 12.4279 12.4279 12.8619 12.8619 12.8853 12.8853 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 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 11844 PWs) bands (ev): -71.3762 -71.3762 -71.3731 -71.3731 -41.1721 -41.1721 -41.1705 -41.1705 -39.9746 -39.9746 -39.9717 -39.9717 -39.9716 -39.9716 -39.9708 -39.9708 -23.0424 -23.0424 -23.0261 -23.0261 -17.2455 -17.2455 -17.0639 -17.0639 -16.9126 -16.9126 -16.8919 -16.8919 -16.8757 -16.8757 -16.8645 -16.8645 -6.7169 -6.7169 -6.6965 -6.6965 -6.4781 -6.4781 -6.4377 -6.4377 -6.4257 -6.4257 -6.4092 -6.4092 -0.3348 -0.3348 0.3595 0.3595 0.4042 0.4042 0.5058 0.5058 0.5326 0.5326 0.7337 0.7337 0.7883 0.7883 1.6053 1.6053 1.6793 1.6793 1.7700 1.7700 1.7967 1.7967 1.8554 1.8554 1.9579 1.9579 1.9811 1.9811 2.0539 2.0539 2.1080 2.1080 2.1477 2.1477 2.4172 2.4172 6.7742 6.7742 6.8031 6.8031 6.8773 6.8773 7.1281 7.1281 7.1709 7.1709 7.4414 7.4414 7.5390 7.5390 7.7360 7.7360 7.7638 7.7638 8.9740 8.9740 9.7588 9.7588 12.4589 12.4589 13.0631 13.0631 13.0729 13.0729 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 0.0716 0.0716 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 k = 0.0000 0.2500 0.2353 ( 11818 PWs) bands (ev): -71.3745 -71.3745 -71.3729 -71.3729 -41.1724 -41.1724 -41.1708 -41.1708 -39.9745 -39.9745 -39.9723 -39.9723 -39.9715 -39.9715 -39.9714 -39.9714 -23.0393 -23.0393 -23.0240 -23.0240 -17.2192 -17.2192 -17.0380 -17.0380 -16.9103 -16.9103 -16.8923 -16.8923 -16.8747 -16.8747 -16.8730 -16.8730 -6.7336 -6.7336 -6.6970 -6.6970 -6.4921 -6.4921 -6.4435 -6.4435 -6.4379 -6.4379 -6.4195 -6.4195 -0.4097 -0.4097 0.2555 0.2555 0.4096 0.4096 0.5213 0.5213 0.5296 0.5296 0.6553 0.6553 0.7871 0.7871 1.3079 1.3079 1.3203 1.3203 1.6790 1.6790 1.7592 1.7592 1.8130 1.8130 2.0860 2.0860 2.1027 2.1027 2.1192 2.1192 2.1334 2.1334 2.1395 2.1395 2.4217 2.4217 6.8604 6.8604 6.8933 6.8933 6.9495 6.9495 7.2195 7.2195 7.2587 7.2587 7.4478 7.4478 7.7339 7.7339 7.8404 7.8404 8.1436 8.1436 8.9782 8.9782 10.1388 10.1388 12.5054 12.5054 13.2293 13.2293 13.2750 13.2750 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 0.0462 0.0462 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4707 ( 11817 PWs) bands (ev): -71.3743 -71.3743 -71.3733 -71.3733 -41.1729 -41.1729 -41.1714 -41.1714 -39.9744 -39.9744 -39.9737 -39.9737 -39.9729 -39.9729 -39.9715 -39.9715 -23.0331 -23.0331 -23.0199 -23.0199 -17.1636 -17.1636 -16.9825 -16.9825 -16.9057 -16.9057 -16.8963 -16.8963 -16.8931 -16.8931 -16.8722 -16.8722 -6.7681 -6.7681 -6.6977 -6.6977 -6.5200 -6.5200 -6.4937 -6.4937 -6.4457 -6.4457 -6.4163 -6.4163 -0.6139 -0.6139 -0.0058 -0.0058 0.4224 0.4224 0.4609 0.4609 0.5431 0.5431 0.5875 0.5875 0.8751 0.8751 1.0234 1.0234 1.0445 1.0445 1.2781 1.2781 1.5108 1.5108 1.8003 1.8003 2.0016 2.0016 2.0857 2.0857 2.1342 2.1342 2.3463 2.3463 2.3724 2.3724 2.4449 2.4449 6.8828 6.8828 7.1263 7.1263 7.1755 7.1755 7.3964 7.3964 7.4173 7.4173 7.4801 7.4801 7.7302 7.7302 8.2876 8.2876 8.8433 8.8433 8.9802 8.9802 11.1885 11.1885 12.6644 12.6644 13.3494 13.3495 13.4300 13.4302 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 0.6781 0.6781 0.3125 0.3125 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7060 ( 11812 PWs) bands (ev): -71.3741 -71.3741 -71.3732 -71.3732 -41.1731 -41.1731 -41.1716 -41.1716 -39.9744 -39.9744 -39.9744 -39.9744 -39.9735 -39.9735 -39.9715 -39.9715 -23.0300 -23.0300 -23.0178 -23.0178 -17.1333 -17.1333 -16.9491 -16.9491 -16.9055 -16.9055 -16.9054 -16.9054 -16.9016 -16.9016 -16.8710 -16.8710 -6.7858 -6.7858 -6.6978 -6.6978 -6.5340 -6.5340 -6.5200 -6.5200 -6.4460 -6.4460 -6.4160 -6.4160 -0.7389 -0.7389 -0.1472 -0.1472 0.3955 0.3955 0.4300 0.4300 0.5675 0.5675 0.6247 0.6247 0.8562 0.8562 0.9415 0.9415 0.9895 0.9895 1.1123 1.1123 1.3990 1.3990 1.8112 1.8112 1.9271 1.9271 2.0688 2.0688 2.1180 2.1180 2.4042 2.4042 2.4487 2.4487 2.4974 2.4974 6.8885 6.8885 7.2490 7.2490 7.2973 7.2973 7.4427 7.4427 7.4897 7.4897 7.5485 7.5485 7.7357 7.7357 8.4763 8.4763 8.9743 8.9743 9.1602 9.1602 12.4350 12.4350 12.5478 12.5479 12.8931 12.8932 13.1220 13.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0655 0.0655 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 11828 PWs) bands (ev): -71.3741 -71.3741 -71.3741 -71.3741 -41.1713 -41.1713 -41.1713 -41.1713 -39.9731 -39.9731 -39.9731 -39.9731 -39.9712 -39.9712 -39.9712 -39.9712 -23.0338 -23.0338 -23.0338 -23.0338 -17.1646 -17.1646 -17.1646 -17.1646 -16.8943 -16.8943 -16.8943 -16.8943 -16.8715 -16.8715 -16.8715 -16.8715 -6.6997 -6.6997 -6.6997 -6.6997 -6.4493 -6.4493 -6.4493 -6.4493 -6.4144 -6.4144 -6.4144 -6.4144 0.0238 0.0238 0.0238 0.0238 0.4813 0.4813 0.4813 0.4813 0.6310 0.6310 0.6310 0.6310 1.1997 1.1997 1.1997 1.1997 1.7731 1.7731 1.7731 1.7731 1.8087 1.8087 1.8087 1.8087 1.9177 1.9177 1.9177 1.9177 1.9439 1.9439 1.9439 1.9439 2.2363 2.2363 2.2363 2.2363 6.9593 6.9593 6.9593 6.9593 6.9991 6.9991 6.9991 6.9991 7.1773 7.1773 7.1773 7.1773 7.6750 7.6750 7.6750 7.6750 8.3392 8.3392 8.3392 8.3392 10.9818 10.9818 10.9818 10.9818 13.4873 13.4873 13.4873 13.4873 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2353 ( 11840 PWs) bands (ev): -71.3746 -71.3746 -71.3746 -71.3746 -41.1716 -41.1716 -41.1716 -41.1716 -39.9730 -39.9730 -39.9730 -39.9730 -39.9719 -39.9719 -39.9719 -39.9719 -23.0313 -23.0313 -23.0313 -23.0313 -17.1370 -17.1370 -17.1369 -17.1369 -16.8926 -16.8926 -16.8925 -16.8925 -16.8777 -16.8777 -16.8775 -16.8775 -6.7104 -6.7104 -6.7076 -6.7076 -6.4659 -6.4659 -6.4572 -6.4572 -6.4244 -6.4244 -6.4186 -6.4186 -0.0585 -0.0585 -0.0581 -0.0581 0.4960 0.4960 0.4962 0.4962 0.5665 0.5665 0.5672 0.5672 1.1907 1.1907 1.1913 1.1913 1.4754 1.4754 1.4764 1.4764 1.5081 1.5081 1.5096 1.5096 2.0951 2.0951 2.1047 2.1047 2.1274 2.1274 2.1312 2.1312 2.2482 2.2482 2.2524 2.2524 7.0517 7.0517 7.0519 7.0519 7.0875 7.0875 7.0879 7.0879 7.1852 7.1852 7.1856 7.1856 8.0219 8.0219 8.0222 8.0222 8.3381 8.3381 8.3381 8.3381 11.2182 11.2182 11.2184 11.2184 13.6878 13.6878 13.6891 13.6891 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4707 ( 11798 PWs) bands (ev): -71.3730 -71.3730 -71.3730 -71.3730 -41.1721 -41.1721 -41.1721 -41.1721 -39.9733 -39.9733 -39.9733 -39.9733 -39.9729 -39.9729 -39.9729 -39.9729 -23.0262 -23.0262 -23.0262 -23.0262 -17.0771 -17.0771 -17.0770 -17.0770 -16.8951 -16.8951 -16.8943 -16.8943 -16.8889 -16.8889 -16.8880 -16.8880 -6.7282 -6.7282 -6.7258 -6.7258 -6.4838 -6.4838 -6.4782 -6.4782 -6.4425 -6.4425 -6.4394 -6.4394 -0.2811 -0.2811 -0.2808 -0.2808 0.4827 0.4827 0.4829 0.4829 0.5344 0.5344 0.5347 0.5347 1.0072 1.0072 1.0083 1.0083 1.2298 1.2298 1.2312 1.2312 1.3287 1.3287 1.3300 1.3300 2.1658 2.1658 2.1785 2.1785 2.2048 2.2048 2.2168 2.2168 2.3251 2.3251 2.3252 2.3252 7.1764 7.1764 7.1764 7.1764 7.2618 7.2618 7.2620 7.2620 7.3167 7.3167 7.3167 7.3167 8.3415 8.3415 8.3415 8.3415 8.6135 8.6135 8.6137 8.6137 11.9218 11.9218 11.9221 11.9221 13.7151 13.7151 13.7178 13.7178 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 0.9987 0.9987 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7060 ( 11824 PWs) bands (ev): -71.3741 -71.3741 -71.3741 -71.3741 -41.1724 -41.1724 -41.1724 -41.1724 -39.9740 -39.9740 -39.9740 -39.9740 -39.9729 -39.9729 -39.9729 -39.9729 -23.0236 -23.0236 -23.0236 -23.0236 -17.0423 -17.0423 -17.0423 -17.0423 -16.9072 -16.9072 -16.9072 -16.9072 -16.8870 -16.8870 -16.8870 -16.8870 -6.7356 -6.7356 -6.7356 -6.7356 -6.4885 -6.4885 -6.4885 -6.4885 -6.4533 -6.4533 -6.4533 -6.4533 -0.4146 -0.4146 -0.4146 -0.4146 0.4622 0.4622 0.4622 0.4622 0.5585 0.5585 0.5585 0.5585 0.8845 0.8845 0.8845 0.8845 1.1196 1.1196 1.1196 1.1196 1.3336 1.3336 1.3336 1.3336 2.1787 2.1787 2.1787 2.1787 2.2275 2.2275 2.2275 2.2275 2.3595 2.3595 2.3595 2.3595 7.1798 7.1798 7.1798 7.1798 7.3668 7.3668 7.3668 7.3668 7.4182 7.4182 7.4182 7.4182 8.3338 8.3338 8.3338 8.3338 8.8526 8.8526 8.8526 8.8526 12.7880 12.7880 12.7880 12.7880 13.0620 13.0620 13.0620 13.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.9488 0.9488 0.9488 0.2980 0.2980 0.2980 0.2980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11822 PWs) bands (ev): -71.3742 -71.3742 -71.3732 -71.3732 -41.1719 -41.1719 -41.1708 -41.1708 -39.9742 -39.9742 -39.9723 -39.9723 -39.9714 -39.9714 -39.9706 -39.9706 -23.0396 -23.0396 -23.0280 -23.0280 -17.2231 -17.2231 -17.0967 -17.0967 -16.9159 -16.9159 -16.8871 -16.8871 -16.8760 -16.8760 -16.8613 -16.8613 -6.7066 -6.7066 -6.6927 -6.6927 -6.4627 -6.4627 -6.4350 -6.4350 -6.4199 -6.4199 -6.4095 -6.4095 -0.2427 -0.2427 0.2228 0.2228 0.4657 0.4657 0.5544 0.5544 0.5570 0.5570 0.7327 0.7327 0.8700 0.8700 1.5960 1.5960 1.7015 1.7015 1.7465 1.7465 1.8205 1.8205 1.8432 1.8432 1.8689 1.8689 1.9087 1.9087 1.9585 1.9585 2.0928 2.0928 2.1291 2.1291 2.3043 2.3043 6.7280 6.7280 6.9513 6.9513 6.9898 6.9898 6.9988 6.9988 7.2270 7.2270 7.3783 7.3783 7.4782 7.4782 7.7251 7.7251 7.9311 7.9311 8.7491 8.7491 10.2455 10.2455 12.6916 12.6916 12.7817 12.7817 13.1817 13.1817 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 0.8886 0.8886 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2353 ( 11810 PWs) bands (ev): -71.3737 -71.3737 -71.3729 -71.3729 -41.1721 -41.1721 -41.1710 -41.1710 -39.9743 -39.9743 -39.9724 -39.9724 -39.9720 -39.9720 -39.9711 -39.9711 -23.0367 -23.0367 -23.0258 -23.0258 -17.1954 -17.1954 -17.0681 -17.0681 -16.9158 -16.9158 -16.8882 -16.8882 -16.8783 -16.8783 -16.8678 -16.8678 -6.7213 -6.7213 -6.6959 -6.6959 -6.4758 -6.4758 -6.4423 -6.4423 -6.4321 -6.4321 -6.4165 -6.4165 -0.3198 -0.3198 0.1356 0.1356 0.4715 0.4715 0.5107 0.5107 0.5895 0.5895 0.6298 0.6298 0.8913 0.8913 1.2427 1.2427 1.4137 1.4137 1.4992 1.4992 1.8244 1.8244 1.8375 1.8375 1.9798 1.9798 2.0198 2.0198 2.0831 2.0831 2.1112 2.1112 2.1645 2.1645 2.3180 2.3180 6.8571 6.8571 6.9783 6.9783 7.0807 7.0807 7.0829 7.0829 7.3017 7.3017 7.3901 7.3901 7.6305 7.6305 8.0639 8.0639 8.1196 8.1196 8.7762 8.7762 10.5731 10.5731 12.7341 12.7342 12.9214 12.9214 13.3341 13.3341 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 0.9996 0.9996 0.7708 0.7708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4707 ( 11818 PWs) bands (ev): -71.3747 -71.3747 -71.3729 -71.3729 -41.1726 -41.1726 -41.1716 -41.1716 -39.9744 -39.9744 -39.9733 -39.9733 -39.9731 -39.9731 -39.9717 -39.9717 -23.0308 -23.0308 -23.0215 -23.0215 -17.1359 -17.1359 -17.0038 -17.0038 -16.9156 -16.9156 -16.8971 -16.8971 -16.8894 -16.8894 -16.8780 -16.8780 -6.7517 -6.7517 -6.7022 -6.7022 -6.5061 -6.5061 -6.4698 -6.4698 -6.4539 -6.4539 -6.4136 -6.4136 -0.5295 -0.5295 -0.1034 -0.1034 0.4182 0.4182 0.4698 0.4698 0.5501 0.5501 0.6745 0.6745 0.8207 0.8207 1.0288 1.0288 1.0803 1.0803 1.2096 1.2096 1.7067 1.7067 1.7651 1.7651 1.8659 1.8659 1.9028 1.9028 2.2352 2.2352 2.2619 2.2619 2.2916 2.2916 2.4394 2.4394 6.9813 6.9813 7.1017 7.1017 7.2813 7.2813 7.2864 7.2864 7.3815 7.3815 7.4871 7.4871 7.7142 7.7142 8.4960 8.4960 8.5461 8.5461 9.0296 9.0296 11.5110 11.5110 12.8709 12.8709 13.2375 13.2375 13.4930 13.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.8630 0.8630 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7060 ( 11848 PWs) bands (ev): -71.3766 -71.3766 -71.3735 -71.3735 -41.1730 -41.1730 -41.1718 -41.1718 -39.9748 -39.9748 -39.9738 -39.9738 -39.9735 -39.9735 -39.9717 -39.9717 -23.0279 -23.0279 -23.0193 -23.0193 -17.1025 -17.1025 -16.9600 -16.9600 -16.9157 -16.9157 -16.9077 -16.9077 -16.9062 -16.9062 -16.8803 -16.8803 -6.7674 -6.7674 -6.7053 -6.7053 -6.5238 -6.5238 -6.4848 -6.4848 -6.4606 -6.4606 -6.4115 -6.4115 -0.6576 -0.6576 -0.2409 -0.2409 0.3678 0.3678 0.4665 0.4665 0.5652 0.5652 0.7296 0.7296 0.7337 0.7337 0.8750 0.8750 1.0893 1.0893 1.1010 1.1010 1.6056 1.6056 1.7237 1.7237 1.8266 1.8266 1.8865 1.8865 2.2710 2.2710 2.2951 2.2951 2.3117 2.3117 2.5297 2.5297 6.9918 6.9918 7.2247 7.2247 7.3570 7.3570 7.3889 7.3889 7.3957 7.3957 7.5617 7.5617 7.7322 7.7322 8.5536 8.5536 8.7503 8.7503 9.2562 9.2562 12.6876 12.6876 12.7598 12.7598 13.0082 13.0082 13.4478 13.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9745 0.9745 0.7856 0.7856 0.6897 0.6897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11828 PWs) bands (ev): -71.3740 -71.3740 -71.3740 -71.3740 -41.1713 -41.1713 -41.1713 -41.1713 -39.9734 -39.9734 -39.9734 -39.9734 -39.9708 -39.9708 -39.9708 -39.9708 -23.0334 -23.0334 -23.0334 -23.0334 -17.1647 -17.1647 -17.1647 -17.1647 -16.9048 -16.9048 -16.9048 -16.9048 -16.8635 -16.8635 -16.8635 -16.8635 -6.6930 -6.6930 -6.6930 -6.6930 -6.4407 -6.4407 -6.4407 -6.4407 -6.4105 -6.4105 -6.4105 -6.4105 -0.0237 -0.0237 -0.0237 -0.0237 0.5570 0.5570 0.5570 0.5570 0.6298 0.6298 0.6298 0.6298 1.2671 1.2671 1.2671 1.2671 1.6970 1.6970 1.6970 1.6970 1.7249 1.7249 1.7249 1.7249 1.9932 1.9932 1.9932 1.9932 2.0214 2.0214 2.0214 2.0214 2.0824 2.0824 2.0824 2.0824 6.8215 6.8215 6.8215 6.8215 7.1430 7.1430 7.1430 7.1430 7.2074 7.2074 7.2074 7.2074 7.5750 7.5750 7.5750 7.5750 8.2919 8.2919 8.2919 8.2919 11.3933 11.3933 11.3933 11.3933 13.1523 13.1523 13.1523 13.1524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2353 ( 11830 PWs) bands (ev): -71.3741 -71.3741 -71.3741 -71.3741 -41.1716 -41.1716 -41.1716 -41.1716 -39.9735 -39.9735 -39.9735 -39.9735 -39.9714 -39.9714 -39.9714 -39.9714 -23.0308 -23.0308 -23.0308 -23.0308 -17.1350 -17.1350 -17.1350 -17.1350 -16.9057 -16.9057 -16.9057 -16.9057 -16.8692 -16.8692 -16.8692 -16.8692 -6.7033 -6.7033 -6.7013 -6.7013 -6.4558 -6.4558 -6.4493 -6.4493 -6.4193 -6.4193 -6.4148 -6.4148 -0.1042 -0.1042 -0.1040 -0.1040 0.5323 0.5323 0.5324 0.5324 0.6090 0.6090 0.6094 0.6094 1.1400 1.1400 1.1405 1.1405 1.4222 1.4222 1.4234 1.4234 1.7294 1.7294 1.7312 1.7312 1.9932 1.9932 1.9991 1.9991 2.0784 2.0784 2.0792 2.0792 2.1810 2.1810 2.1840 2.1840 6.9270 6.9270 6.9272 6.9272 7.1873 7.1873 7.1880 7.1880 7.2498 7.2498 7.2505 7.2505 7.8028 7.8028 7.8029 7.8029 8.4351 8.4351 8.4353 8.4353 11.6207 11.6207 11.6208 11.6208 13.3155 13.3155 13.3158 13.3158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4707 ( 11846 PWs) bands (ev): -71.3749 -71.3749 -71.3749 -71.3749 -41.1721 -41.1721 -41.1721 -41.1721 -39.9740 -39.9740 -39.9740 -39.9740 -39.9722 -39.9722 -39.9722 -39.9722 -23.0258 -23.0258 -23.0258 -23.0258 -17.0688 -17.0688 -17.0687 -17.0687 -16.9078 -16.9078 -16.9077 -16.9077 -16.8866 -16.8866 -16.8864 -16.8864 -6.7223 -6.7223 -6.7207 -6.7207 -6.4804 -6.4804 -6.4773 -6.4773 -6.4267 -6.4267 -6.4254 -6.4254 -0.3240 -0.3240 -0.3238 -0.3238 0.4268 0.4268 0.4269 0.4269 0.6826 0.6826 0.6826 0.6826 0.8267 0.8267 0.8270 0.8270 1.4007 1.4007 1.4024 1.4024 1.4611 1.4611 1.4635 1.4635 2.0133 2.0133 2.0143 2.0143 2.0453 2.0453 2.0456 2.0456 2.3964 2.3964 2.3972 2.3972 7.1465 7.1465 7.1472 7.1472 7.2054 7.2054 7.2062 7.2062 7.4171 7.4171 7.4172 7.4172 7.9826 7.9826 7.9826 7.9826 8.8768 8.8768 8.8770 8.8770 12.2727 12.2727 12.2729 12.2729 13.6186 13.6186 13.6193 13.6193 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 0.3157 0.3157 0.3138 0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7060 ( 11844 PWs) bands (ev): -71.3748 -71.3748 -71.3748 -71.3748 -41.1724 -41.1724 -41.1724 -41.1724 -39.9745 -39.9745 -39.9745 -39.9745 -39.9725 -39.9725 -39.9725 -39.9725 -23.0233 -23.0233 -23.0233 -23.0233 -17.0281 -17.0281 -17.0281 -17.0281 -16.9098 -16.9098 -16.9098 -16.9098 -16.9015 -16.9015 -16.9015 -16.9015 -6.7314 -6.7314 -6.7314 -6.7314 -6.4926 -6.4926 -6.4926 -6.4926 -6.4295 -6.4295 -6.4295 -6.4295 -0.4563 -0.4563 -0.4563 -0.4563 0.3911 0.3911 0.3911 0.3911 0.6973 0.6973 0.6973 0.6973 0.7387 0.7387 0.7387 0.7387 1.3378 1.3378 1.3378 1.3378 1.4111 1.4111 1.4111 1.4111 2.0051 2.0051 2.0051 2.0051 2.0328 2.0328 2.0328 2.0328 2.4716 2.4716 2.4716 2.4716 7.1939 7.1939 7.1939 7.1939 7.2724 7.2724 7.2724 7.2724 7.5147 7.5147 7.5147 7.5147 8.0155 8.0155 8.0155 8.0155 9.1146 9.1146 9.1146 9.1146 12.9482 12.9482 12.9482 12.9482 13.4356 13.4356 13.4356 13.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11820 PWs) bands (ev): -71.3738 -71.3738 -71.3738 -71.3738 -41.1713 -41.1713 -41.1713 -41.1713 -39.9737 -39.9737 -39.9737 -39.9737 -39.9706 -39.9706 -39.9706 -39.9706 -23.0329 -23.0329 -23.0329 -23.0329 -17.1650 -17.1650 -17.1650 -17.1650 -16.9117 -16.9117 -16.9117 -16.9117 -16.8589 -16.8589 -16.8589 -16.8589 -6.6869 -6.6869 -6.6869 -6.6869 -6.4340 -6.4340 -6.4340 -6.4340 -6.4042 -6.4042 -6.4042 -6.4042 -0.0645 -0.0645 -0.0645 -0.0645 0.6229 0.6229 0.6229 0.6229 0.6332 0.6332 0.6332 0.6332 1.3831 1.3831 1.3831 1.3831 1.6361 1.6361 1.6361 1.6361 1.6754 1.6754 1.6754 1.6754 1.8716 1.8716 1.8716 1.8716 2.0467 2.0467 2.0467 2.0467 2.0810 2.0810 2.0810 2.0810 6.7502 6.7502 6.7502 6.7502 7.1985 7.1985 7.1985 7.1985 7.2455 7.2455 7.2455 7.2455 7.4744 7.4744 7.4744 7.4744 8.2764 8.2764 8.2764 8.2764 12.1467 12.1467 12.1467 12.1467 12.4299 12.4299 12.4299 12.4299 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 0.0068 0.0068 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2353 ( 11816 PWs) bands (ev): -71.3735 -71.3735 -71.3735 -71.3735 -41.1716 -41.1716 -41.1716 -41.1716 -39.9738 -39.9738 -39.9738 -39.9738 -39.9711 -39.9711 -39.9711 -39.9711 -23.0304 -23.0304 -23.0304 -23.0304 -17.1330 -17.1330 -17.1330 -17.1330 -16.9141 -16.9141 -16.9141 -16.9141 -16.8655 -16.8655 -16.8655 -16.8655 -6.6960 -6.6960 -6.6960 -6.6960 -6.4463 -6.4463 -6.4463 -6.4463 -6.4092 -6.4092 -6.4092 -6.4092 -0.1445 -0.1445 -0.1445 -0.1445 0.5424 0.5424 0.5424 0.5424 0.6757 0.6757 0.6757 0.6757 1.0725 1.0725 1.0725 1.0725 1.6274 1.6274 1.6274 1.6274 1.6831 1.6831 1.6831 1.6831 1.9397 1.9397 1.9397 1.9397 1.9676 1.9676 1.9676 1.9676 2.1547 2.1547 2.1547 2.1547 6.8721 6.8721 6.8721 6.8721 7.2163 7.2163 7.2163 7.2163 7.3124 7.3124 7.3124 7.3124 7.6400 7.6400 7.6400 7.6400 8.4881 8.4881 8.4881 8.4881 12.4358 12.4358 12.4358 12.4358 12.5461 12.5461 12.5461 12.5461 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 0.9990 0.9990 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4707 ( 11868 PWs) bands (ev): -71.3757 -71.3757 -71.3757 -71.3757 -41.1722 -41.1722 -41.1722 -41.1722 -39.9744 -39.9744 -39.9744 -39.9744 -39.9719 -39.9719 -39.9719 -39.9719 -23.0255 -23.0255 -23.0255 -23.0255 -17.0595 -17.0595 -17.0595 -17.0595 -16.9188 -16.9188 -16.9188 -16.9188 -16.8876 -16.8876 -16.8876 -16.8876 -6.7163 -6.7163 -6.7163 -6.7163 -6.4777 -6.4777 -6.4777 -6.4777 -6.4097 -6.4097 -6.4097 -6.4097 -0.3633 -0.3633 -0.3633 -0.3633 0.4102 0.4102 0.4102 0.4102 0.7178 0.7178 0.7178 0.7178 0.7992 0.7992 0.7992 0.7992 1.5736 1.5736 1.5736 1.5736 1.6986 1.6986 1.6986 1.6986 1.7534 1.7534 1.7534 1.7534 1.8366 1.8366 1.8366 1.8366 2.4292 2.4292 2.4292 2.4292 7.0915 7.0915 7.0915 7.0915 7.2211 7.2211 7.2211 7.2211 7.4764 7.4764 7.4764 7.4764 7.7729 7.7729 7.7729 7.7729 9.0066 9.0066 9.0066 9.0066 12.8706 12.8706 12.8706 12.8706 13.2052 13.2052 13.2052 13.2052 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 0.0059 0.0059 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 k =-0.5000-0.5000-0.7060 ( 11824 PWs) bands (ev): -71.3739 -71.3739 -71.3739 -71.3739 -41.1724 -41.1724 -41.1724 -41.1724 -39.9748 -39.9748 -39.9748 -39.9748 -39.9721 -39.9721 -39.9721 -39.9721 -23.0229 -23.0229 -23.0229 -23.0229 -17.0095 -17.0095 -17.0095 -17.0095 -16.9214 -16.9214 -16.9214 -16.9214 -16.9114 -16.9114 -16.9114 -16.9114 -6.7274 -6.7274 -6.7274 -6.7274 -6.4940 -6.4940 -6.4940 -6.4940 -6.4079 -6.4079 -6.4079 -6.4079 -0.4950 -0.4950 -0.4950 -0.4950 0.3661 0.3661 0.3661 0.3661 0.5830 0.5830 0.5830 0.5830 0.8895 0.8895 0.8895 0.8895 1.5471 1.5471 1.5471 1.5471 1.5507 1.5507 1.5507 1.5507 1.7781 1.7781 1.7781 1.7781 1.8115 1.8115 1.8115 1.8115 2.5214 2.5214 2.5214 2.5214 7.2056 7.2056 7.2056 7.2056 7.2480 7.2480 7.2480 7.2480 7.5636 7.5636 7.5636 7.5636 7.8009 7.8009 7.8009 7.8009 9.2783 9.2783 9.2783 9.2783 13.1139 13.1139 13.1139 13.1139 13.9191 13.9191 13.9191 13.9191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4066 ev ! total energy = -820.01937219 Ry Harris-Foulkes estimate = -820.01937219 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -476.87643478 Ry hartree contribution = 278.65570757 Ry xc contribution = -125.67549991 Ry ewald contribution = -496.12223151 Ry smearing contrib. (-TS) = -0.00091356 Ry convergence has been achieved in 11 iterations Writing output data file KMnF3.save init_run : 3.45s CPU 3.56s WALL ( 1 calls) electrons : 117.18s CPU 118.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 3.26s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 102.13s CPU 103.24s WALL ( 11 calls) sum_band : 14.34s CPU 14.57s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.66s CPU 0.67s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 552 calls) cegterg : 99.71s CPU 100.71s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.86s WALL ( 264 calls) addusdens : 0.23s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 66.30s CPU 67.31s WALL ( 1121 calls) s_psi : 2.54s CPU 2.49s WALL ( 1121 calls) g_psi : 0.12s CPU 0.09s WALL ( 833 calls) cdiaghg : 23.57s CPU 23.64s WALL ( 1097 calls) cegterg:over : 3.76s CPU 3.76s WALL ( 833 calls) cegterg:upda : 2.49s CPU 2.44s WALL ( 833 calls) cegterg:last : 1.06s CPU 1.07s WALL ( 264 calls) cdiaghg:chol : 0.98s CPU 0.98s WALL ( 1097 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 1097 calls) cdiaghg:para : 1.53s CPU 1.53s WALL ( 2194 calls) Called by h_psi: h_psi:vloc : 58.87s CPU 59.91s WALL ( 1121 calls) h_psi:vnl : 7.30s CPU 7.26s WALL ( 1121 calls) add_vuspsi : 3.60s CPU 3.66s WALL ( 1121 calls) General routines calbec : 5.06s CPU 5.00s WALL ( 1385 calls) fft : 0.08s CPU 0.09s WALL ( 224 calls) fftw : 68.04s CPU 69.42s WALL ( 341704 calls) Parallel routines fft_scatter : 44.03s CPU 44.60s WALL ( 341928 calls) PWSCF : 2m 8.60s CPU 2m11.96s WALL This run was terminated on: 17:18: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=