Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:11:24 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 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 66 66 18 2500 2500 362 Max 67 67 19 2505 2505 365 Sum 2385 2385 665 90057 90057 13069 bravais-lattice index = 14 lattice parameter (alat) = 9.6792 a.u. unit-cell volume = 930.5314 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 9.679177 celldm(2)= 1.000000 celldm(3)= 1.026162 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 1.026162 ) 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 0.974505 ) 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 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) F 7.00 18.99840 F( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) ( 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1949011), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3898021), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.1949011), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.3898021), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.1949011), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.3898021), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.1949011), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.3898021), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.1949011), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.3898021), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.1949011), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.3898021), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0640000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.1280000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1280000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 90057 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 630, 140) NL pseudopotentials 1.19 Mb ( 315, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2502) G-vector shells 0.01 Mb ( 1195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.38 Mb ( 630, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99792, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 17.9 secs total energy = -1205.94300249 Ry Harris-Foulkes estimate = -1208.94110998 Ry estimated scf accuracy < 3.78178737 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.5 secs total energy = -1202.64575637 Ry Harris-Foulkes estimate = -1220.81247037 Ry estimated scf accuracy < 90.33932437 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 5.9 total cpu time spent up to now is 54.3 secs total energy = -1207.12738743 Ry Harris-Foulkes estimate = -1209.52070530 Ry estimated scf accuracy < 25.15469924 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -1208.29530023 Ry Harris-Foulkes estimate = -1209.37537590 Ry estimated scf accuracy < 18.25383655 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 1.7 total cpu time spent up to now is 74.3 secs total energy = -1208.44919899 Ry Harris-Foulkes estimate = -1209.28719898 Ry estimated scf accuracy < 26.36373141 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 1.0 total cpu time spent up to now is 83.6 secs total energy = -1208.24754528 Ry Harris-Foulkes estimate = -1208.65626540 Ry estimated scf accuracy < 18.59949776 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.9 secs total energy = -1208.39185641 Ry Harris-Foulkes estimate = -1208.44573698 Ry estimated scf accuracy < 2.00649300 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 102.3 secs total energy = -1208.43489118 Ry Harris-Foulkes estimate = -1208.41993334 Ry estimated scf accuracy < 0.96901642 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -1208.35949740 Ry Harris-Foulkes estimate = -1208.46070381 Ry estimated scf accuracy < 7.54975359 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.7 secs total energy = -1208.41267105 Ry Harris-Foulkes estimate = -1208.41730016 Ry estimated scf accuracy < 0.17501276 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 131.0 secs total energy = -1208.40891726 Ry Harris-Foulkes estimate = -1208.42097185 Ry estimated scf accuracy < 1.00909468 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 140.4 secs total energy = -1208.41404196 Ry Harris-Foulkes estimate = -1208.41323559 Ry estimated scf accuracy < 0.10720355 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.8 secs total energy = -1208.41364085 Ry Harris-Foulkes estimate = -1208.41670387 Ry estimated scf accuracy < 0.62855199 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 159.2 secs total energy = -1208.40980415 Ry Harris-Foulkes estimate = -1208.41402050 Ry estimated scf accuracy < 0.42237141 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 168.5 secs total energy = -1208.40875507 Ry Harris-Foulkes estimate = -1208.41190605 Ry estimated scf accuracy < 0.10089864 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 177.6 secs total energy = -1208.40993250 Ry Harris-Foulkes estimate = -1208.41018635 Ry estimated scf accuracy < 0.00826123 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 186.8 secs total energy = -1208.40986645 Ry Harris-Foulkes estimate = -1208.41008548 Ry estimated scf accuracy < 0.00416667 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 196.1 secs total energy = -1208.40984684 Ry Harris-Foulkes estimate = -1208.40998596 Ry estimated scf accuracy < 0.00282909 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 205.4 secs total energy = -1208.40980748 Ry Harris-Foulkes estimate = -1208.40994059 Ry estimated scf accuracy < 0.00392640 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 214.7 secs total energy = -1208.40986814 Ry Harris-Foulkes estimate = -1208.40987923 Ry estimated scf accuracy < 0.00011029 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 224.1 secs total energy = -1208.40987035 Ry Harris-Foulkes estimate = -1208.40987494 Ry estimated scf accuracy < 0.00010794 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 233.3 secs total energy = -1208.40987214 Ry Harris-Foulkes estimate = -1208.40987497 Ry estimated scf accuracy < 0.00017459 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 242.7 secs total energy = -1208.40987351 Ry Harris-Foulkes estimate = -1208.40987357 Ry estimated scf accuracy < 0.00000097 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 251.8 secs total energy = -1208.40987353 Ry Harris-Foulkes estimate = -1208.40987355 Ry estimated scf accuracy < 0.00000016 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 260.9 secs total energy = -1208.40987354 Ry Harris-Foulkes estimate = -1208.40987355 Ry estimated scf accuracy < 0.00000010 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 270.2 secs total energy = -1208.40987354 Ry Harris-Foulkes estimate = -1208.40987355 Ry estimated scf accuracy < 0.00000046 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11253 PWs) bands (ev): -70.1222 -70.1222 -70.1212 -70.1212 -69.6850 -69.6850 -69.3018 -69.3018 -39.9566 -39.9566 -39.9443 -39.9443 -39.4983 -39.4983 -39.1231 -39.1231 -38.8637 -38.8637 -38.8451 -38.8451 -38.5289 -38.5289 -38.5284 -38.5284 -38.3639 -38.3639 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.9585 -16.9585 -16.2152 -16.2152 -16.2082 -16.2082 -15.9577 -15.9577 -15.1435 -15.1435 -14.9690 -14.9690 -14.9689 -14.9689 -14.8973 -14.8973 -0.0260 -0.0260 0.4524 0.4524 0.5807 0.5807 0.7030 0.7030 0.8515 0.8515 0.8546 0.8546 1.4865 1.4865 1.4945 1.4945 1.9615 1.9615 2.2456 2.2456 2.2552 2.2552 2.5427 2.5427 3.0326 3.0326 3.0996 3.0996 3.4597 3.4597 3.6036 3.6036 3.6223 3.6223 4.1780 4.1780 4.1831 4.1831 4.2616 4.2616 4.6785 4.6785 4.7683 4.7683 4.7702 4.7702 4.8189 4.8189 8.1074 8.1074 8.3660 8.3660 8.7143 8.7143 8.7894 8.7894 8.8147 8.8147 8.8718 8.8718 8.8857 8.8857 8.9302 8.9302 9.1147 9.1147 9.1367 9.1367 9.1687 9.1687 9.1813 9.1813 9.2023 9.2023 9.2957 9.2957 9.3884 9.3884 9.4058 9.4058 9.7578 9.7578 9.9821 9.9821 10.0202 10.0202 10.2193 10.2193 10.2399 10.2399 15.0880 15.0880 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 0.0852 0.0852 0.0181 0.0181 0.0018 0.0018 0.0007 0.0007 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 k = 0.0000 0.0000 0.1949 ( 11252 PWs) bands (ev): -70.1219 -70.1219 -70.1214 -70.1214 -69.6849 -69.6849 -69.3017 -69.3017 -39.9566 -39.9566 -39.9443 -39.9443 -39.4983 -39.4983 -39.1231 -39.1231 -38.8637 -38.8637 -38.8451 -38.8451 -38.5289 -38.5289 -38.5283 -38.5283 -38.3640 -38.3640 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.9455 -16.9455 -16.2132 -16.2132 -16.2058 -16.2058 -15.9616 -15.9616 -15.1640 -15.1640 -14.9728 -14.9728 -14.9720 -14.9720 -14.8909 -14.8909 0.0040 0.0040 0.4856 0.4856 0.5832 0.5832 0.8102 0.8102 0.8712 0.8712 0.8734 0.8734 1.4876 1.4876 1.4961 1.4961 1.9424 1.9424 2.2540 2.2540 2.2618 2.2618 2.4584 2.4584 2.9541 2.9541 3.1569 3.1569 3.5770 3.5770 3.5991 3.5991 3.6217 3.6217 4.1909 4.1909 4.1979 4.1979 4.2238 4.2238 4.4795 4.4795 4.7036 4.7036 4.7305 4.7305 4.7336 4.7336 8.1899 8.1899 8.4241 8.4241 8.6421 8.6421 8.7772 8.7772 8.8530 8.8530 8.8810 8.8810 8.9004 8.9004 8.9420 8.9420 9.0983 9.0983 9.1425 9.1425 9.1589 9.1589 9.1611 9.1611 9.1867 9.1867 9.2818 9.2818 9.3321 9.3321 9.3533 9.3533 9.7284 9.7284 9.9998 9.9998 10.0347 10.0347 10.2375 10.2375 10.5599 10.5599 15.1204 15.1204 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 0.2375 0.2375 0.0119 0.0119 0.0036 0.0036 0.0031 0.0031 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3898 ( 11264 PWs) bands (ev): -70.1234 -70.1234 -70.1206 -70.1206 -69.6854 -69.6854 -69.3021 -69.3021 -39.9565 -39.9565 -39.9443 -39.9443 -39.4983 -39.4983 -39.1231 -39.1231 -38.8637 -38.8637 -38.8452 -38.8452 -38.5289 -38.5289 -38.5283 -38.5283 -38.3641 -38.3641 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.9238 -16.9238 -16.2098 -16.2098 -16.2019 -16.2019 -15.9686 -15.9686 -15.1952 -15.1952 -14.9786 -14.9786 -14.9772 -14.9772 -14.8825 -14.8825 0.0551 0.0551 0.4411 0.4411 0.7373 0.7373 0.8998 0.8998 0.9006 0.9006 0.9592 0.9592 1.4952 1.4952 1.5044 1.5044 1.9027 1.9027 2.2648 2.2648 2.2697 2.2697 2.3549 2.3549 2.8836 2.8836 3.2273 3.2273 3.5916 3.5916 3.6185 3.6185 3.6927 3.6927 4.0078 4.0078 4.2140 4.2140 4.2221 4.2221 4.2769 4.2769 4.5720 4.5720 4.6681 4.6681 4.6710 4.6710 8.3595 8.3595 8.4464 8.4464 8.6657 8.6657 8.6776 8.6776 8.8414 8.8414 8.8864 8.8864 8.9484 8.9484 8.9779 8.9779 9.0126 9.0126 9.0617 9.0617 9.0871 9.0871 9.0920 9.0920 9.2737 9.2737 9.3015 9.3015 9.3289 9.3289 9.3670 9.3670 9.6795 9.6795 9.9657 9.9657 9.9991 9.9991 10.2770 10.2770 11.1455 11.1455 14.2743 14.2743 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 0.9999 0.9999 0.9995 0.9995 0.9941 0.9941 0.8202 0.8202 0.4147 0.4147 0.3297 0.3297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 11245 PWs) bands (ev): -70.1216 -70.1216 -70.1207 -70.1207 -69.6845 -69.6845 -69.3012 -69.3012 -39.9557 -39.9551 -39.9458 -39.9452 -39.4983 -39.4983 -39.1231 -39.1231 -38.8620 -38.8619 -38.8470 -38.8469 -38.5292 -38.5288 -38.5285 -38.5281 -38.3639 -38.3639 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.8962 -16.8962 -16.2867 -16.2867 -16.1939 -16.1936 -15.9776 -15.9769 -15.1328 -15.1314 -14.9818 -14.9808 -14.9676 -14.9676 -14.8935 -14.8935 0.1023 0.1038 0.4417 0.4450 0.5764 0.5794 0.7236 0.7236 0.9303 0.9331 0.9908 0.9925 1.3606 1.3615 1.4839 1.4858 2.0233 2.0243 2.2396 2.2457 2.3353 2.3388 2.5323 2.5363 2.8802 2.8865 3.0544 3.0548 3.3394 3.3427 3.5401 3.5429 3.6063 3.6099 4.0241 4.0258 4.1645 4.1672 4.2758 4.2814 4.6849 4.6886 4.7694 4.7742 4.7896 4.7905 4.8497 4.8590 8.1849 8.1976 8.4188 8.4332 8.6055 8.6057 8.6912 8.7040 8.7889 8.8122 8.8495 8.8648 8.9039 8.9138 8.9688 8.9783 9.0626 9.0719 9.0921 9.1005 9.1281 9.1340 9.1946 9.1957 9.2378 9.2404 9.3223 9.3681 9.4394 9.4450 9.4664 9.4784 9.6820 9.7118 9.9652 9.9714 10.0064 10.0084 10.2682 10.2702 10.4923 10.4935 13.7036 13.7064 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 0.9998 0.9995 0.8106 0.6832 0.3288 0.2086 0.0336 0.0220 0.0003 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 k = 0.0000 0.2000 0.1949 ( 11237 PWs) bands (ev): -70.1214 -70.1214 -70.1203 -70.1203 -69.6842 -69.6842 -69.3009 -69.3009 -39.9557 -39.9551 -39.9458 -39.9452 -39.4983 -39.4983 -39.1231 -39.1231 -38.8620 -38.8619 -38.8469 -38.8468 -38.5291 -38.5287 -38.5285 -38.5281 -38.3640 -38.3640 -38.1786 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.8843 -16.8842 -16.2830 -16.2824 -16.1927 -16.1921 -15.9798 -15.9793 -15.1525 -15.1511 -14.9870 -14.9857 -14.9713 -14.9707 -14.8880 -14.8880 0.1304 0.1320 0.5057 0.5078 0.5752 0.5786 0.7896 0.7911 0.9399 0.9422 1.0243 1.0257 1.3747 1.3758 1.4790 1.4813 2.0100 2.0106 2.2290 2.2369 2.3624 2.3665 2.4585 2.4627 2.9159 2.9227 2.9897 2.9958 3.3873 3.3947 3.5272 3.5351 3.6638 3.6675 3.9789 3.9842 4.1832 4.1883 4.2597 4.2658 4.5497 4.5581 4.7020 4.7068 4.7145 4.7206 4.7878 4.7931 8.2582 8.2695 8.4515 8.4669 8.6073 8.6120 8.6434 8.6581 8.7877 8.8133 8.8588 8.8850 8.9142 8.9304 8.9859 9.0229 9.0251 9.0641 9.0736 9.0932 9.1336 9.1492 9.1840 9.1922 9.2190 9.2354 9.2905 9.3164 9.3551 9.3796 9.4488 9.4812 9.6747 9.7082 9.9590 9.9760 10.0058 10.0236 10.2834 10.2873 10.7994 10.7996 13.7991 13.8019 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 0.9992 0.9876 0.9854 0.7937 0.6565 0.3108 0.0226 0.0073 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3898 ( 11255 PWs) bands (ev): -70.1234 -70.1234 -70.1197 -70.1197 -69.6849 -69.6849 -69.3016 -69.3016 -39.9557 -39.9550 -39.9458 -39.9452 -39.4983 -39.4983 -39.1231 -39.1231 -38.8619 -38.8618 -38.8470 -38.8469 -38.5292 -38.5287 -38.5285 -38.5281 -38.3641 -38.3641 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.8644 -16.8641 -16.2762 -16.2757 -16.1906 -16.1902 -15.9838 -15.9836 -15.1826 -15.1811 -14.9951 -14.9938 -14.9767 -14.9764 -14.8809 -14.8809 0.1792 0.1809 0.4874 0.4879 0.7405 0.7448 0.8557 0.8567 0.9591 0.9594 1.0877 1.0887 1.4070 1.4083 1.4736 1.4767 1.9785 1.9789 2.2105 2.2183 2.3618 2.3684 2.4117 2.4182 2.9291 2.9321 2.9559 2.9664 3.4447 3.4532 3.4908 3.5025 3.7408 3.7452 3.8267 3.8442 4.1972 4.2012 4.2264 4.2295 4.4145 4.4295 4.5830 4.5893 4.6258 4.6323 4.6900 4.6907 8.4203 8.4220 8.4741 8.4887 8.6104 8.6231 8.6638 8.6702 8.6816 8.7278 8.8660 8.8981 8.9358 8.9475 8.9606 8.9705 8.9796 8.9914 9.0291 9.0565 9.1084 9.1402 9.1726 9.1887 9.2166 9.2380 9.2622 9.2764 9.2851 9.3000 9.4888 9.5069 9.6888 9.7211 9.9367 9.9580 9.9787 10.0064 10.3116 10.3173 11.3175 11.3188 13.9500 13.9528 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 0.9999 0.9997 0.9995 0.9988 0.9805 0.8702 0.1291 0.0141 0.0013 0.0004 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 k = 0.0000 0.4000-0.0000 ( 11244 PWs) bands (ev): -70.1219 -70.1219 -70.1200 -70.1200 -69.6843 -69.6843 -69.3011 -69.3011 -39.9528 -39.9518 -39.9490 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8574 -38.8572 -38.8516 -38.8515 -38.5293 -38.5291 -38.5282 -38.5280 -38.3640 -38.3640 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.7372 -16.7372 -16.4657 -16.4657 -16.1548 -16.1544 -16.0195 -16.0190 -15.1081 -15.1069 -15.0080 -15.0070 -14.9626 -14.9626 -14.8905 -14.8905 0.2090 0.2102 0.5619 0.5649 0.5922 0.5941 0.9461 0.9471 1.0236 1.0257 1.0840 1.0841 1.2337 1.2357 1.5028 1.5038 2.1436 2.1453 2.1556 2.1581 2.2399 2.2433 2.4898 2.4932 2.6763 2.6793 3.0967 3.0994 3.1297 3.1308 3.3697 3.3733 3.7224 3.7231 3.8745 3.8765 4.0743 4.0775 4.2230 4.2251 4.6868 4.6893 4.7996 4.8045 4.8205 4.8209 4.8781 4.8850 8.3147 8.3396 8.5123 8.5452 8.5811 8.5897 8.5951 8.6109 8.7562 8.7705 8.8216 8.8608 8.8745 8.8755 8.9013 8.9094 8.9493 8.9552 9.0436 9.0620 9.1084 9.1113 9.1687 9.1719 9.2430 9.2520 9.3933 9.4184 9.5209 9.5239 9.5990 9.6238 9.7104 9.7403 9.9042 9.9238 9.9700 9.9722 10.2988 10.3008 11.1647 11.1670 12.3621 12.3657 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 0.9999 0.9999 0.9453 0.8178 0.1285 0.1065 0.0018 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1949 ( 11234 PWs) bands (ev): -70.1213 -70.1213 -70.1199 -70.1199 -69.6840 -69.6840 -69.3007 -69.3007 -39.9528 -39.9518 -39.9490 -39.9481 -39.4983 -39.4983 -39.1231 -39.1231 -38.8574 -38.8572 -38.8516 -38.8515 -38.5292 -38.5291 -38.5281 -38.5280 -38.3640 -38.3640 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.7288 -16.7286 -16.4571 -16.4568 -16.1561 -16.1557 -16.0180 -16.0174 -15.1258 -15.1245 -15.0162 -15.0151 -14.9664 -14.9657 -14.8863 -14.8862 0.2639 0.2659 0.5820 0.5844 0.6116 0.6150 1.0003 1.0028 1.0279 1.0284 1.1240 1.1250 1.2599 1.2624 1.4950 1.4967 2.1340 2.1420 2.1657 2.1701 2.2050 2.2119 2.4402 2.4481 2.7256 2.7323 3.0476 3.0608 3.1729 3.1875 3.3432 3.3527 3.7455 3.7492 3.8342 3.8354 4.1180 4.1220 4.1889 4.1912 4.6055 4.6092 4.6613 4.6626 4.7852 4.7886 4.8239 4.8296 8.3829 8.4086 8.5325 8.5591 8.5627 8.5802 8.6073 8.6298 8.7090 8.7327 8.8120 8.8436 8.8770 8.8916 8.9177 8.9361 8.9856 9.0009 9.0029 9.0349 9.1205 9.1449 9.1572 9.1706 9.2479 9.2686 9.3178 9.3409 9.4371 9.4496 9.5500 9.5795 9.7321 9.7591 9.8905 9.9149 9.9960 10.0137 10.3167 10.3216 11.4077 11.4100 12.5210 12.5245 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 0.9992 0.9975 0.9971 0.9703 0.0573 0.0100 0.0041 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3898 ( 11240 PWs) bands (ev): -70.1209 -70.1209 -70.1208 -70.1208 -69.6842 -69.6842 -69.3010 -69.3010 -39.9528 -39.9518 -39.9490 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8574 -38.8572 -38.8516 -38.8515 -38.5293 -38.5291 -38.5282 -38.5280 -38.3641 -38.3641 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.7148 -16.7144 -16.4423 -16.4418 -16.1589 -16.1587 -16.0154 -16.0151 -15.1530 -15.1516 -15.0295 -15.0283 -14.9719 -14.9715 -14.8811 -14.8811 0.3557 0.3587 0.5831 0.5839 0.6798 0.6848 1.0130 1.0140 1.1081 1.1089 1.1817 1.1825 1.3352 1.3381 1.4808 1.4827 2.1282 2.1324 2.1372 2.1426 2.2129 2.2149 2.3465 2.3539 2.8119 2.8166 3.0139 3.0174 3.2327 3.2362 3.2889 3.2934 3.7375 3.7469 3.8084 3.8125 4.1220 4.1247 4.1712 4.1753 4.4430 4.4493 4.5321 4.5350 4.7009 4.7018 4.7265 4.7285 8.5198 8.5432 8.5547 8.5647 8.5661 8.5804 8.6333 8.6365 8.7173 8.7376 8.7504 8.7559 8.8441 8.8481 8.9116 8.9153 8.9713 8.9867 9.0490 9.0767 9.0957 9.1050 9.1212 9.1485 9.2226 9.2403 9.2577 9.2625 9.3562 9.3659 9.5434 9.5725 9.7282 9.7527 9.9016 9.9258 10.0398 10.0543 10.3531 10.3569 11.7897 11.7920 12.7736 12.7768 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 0.9997 0.9991 0.9210 0.6035 0.2729 0.1600 0.0546 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 11239 PWs) bands (ev): -70.1218 -70.1218 -70.1198 -70.1198 -69.6841 -69.6841 -69.3009 -69.3009 -39.9549 -39.9542 -39.9467 -39.9460 -39.4983 -39.4983 -39.1231 -39.1231 -38.8605 -38.8604 -38.8484 -38.8483 -38.5295 -38.5287 -38.5285 -38.5278 -38.3640 -38.3640 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.8373 -16.8373 -16.2753 -16.2751 -16.2526 -16.2521 -16.0033 -16.0026 -15.1249 -15.1231 -14.9865 -14.9864 -14.9664 -14.9653 -14.8939 -14.8938 0.2487 0.2499 0.3823 0.3872 0.6258 0.6271 0.8477 0.8513 0.8772 0.8789 1.1310 1.1318 1.3241 1.3246 1.4384 1.4406 2.0640 2.0650 2.2233 2.2234 2.4068 2.4089 2.5248 2.5301 2.8264 2.8355 2.9808 2.9861 3.1007 3.1042 3.5251 3.5281 3.5711 3.5742 3.8703 3.8765 4.2180 4.2221 4.2658 4.2682 4.6997 4.7076 4.7765 4.7803 4.8059 4.8061 4.8792 4.8845 8.2580 8.2705 8.4626 8.4822 8.5853 8.5982 8.6522 8.6697 8.7777 8.8164 8.8248 8.8277 8.8715 8.8831 8.9829 8.9832 9.0220 9.0350 9.0462 9.0466 9.1525 9.1649 9.1813 9.2012 9.2526 9.2551 9.3418 9.3478 9.4135 9.4556 9.5912 9.5975 9.6862 9.6876 9.8712 9.8739 9.9786 10.0128 10.2740 10.2913 10.7709 10.7726 13.8144 13.8148 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 0.9993 0.9993 0.9884 0.9703 0.9348 0.9329 0.0057 0.0023 0.0007 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 k = 0.2000 0.2000 0.1949 ( 11240 PWs) bands (ev): -70.1216 -70.1216 -70.1201 -70.1201 -69.6842 -69.6842 -69.3010 -69.3010 -39.9549 -39.9542 -39.9467 -39.9460 -39.4983 -39.4983 -39.1231 -39.1231 -38.8605 -38.8604 -38.8484 -38.8483 -38.5295 -38.5287 -38.5285 -38.5278 -38.3640 -38.3640 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.8263 -16.8262 -16.2731 -16.2728 -16.2488 -16.2483 -16.0037 -16.0032 -15.1441 -15.1422 -14.9924 -14.9923 -14.9699 -14.9688 -14.8896 -14.8894 0.2727 0.2739 0.4426 0.4470 0.6465 0.6472 0.8947 0.8971 0.9081 0.9091 1.1464 1.1475 1.3419 1.3427 1.4315 1.4339 2.0532 2.0535 2.2230 2.2230 2.4224 2.4264 2.4567 2.4610 2.8622 2.8707 2.9761 2.9812 3.0827 3.0843 3.5406 3.5483 3.5506 3.5573 3.8997 3.9063 4.2285 4.2319 4.2386 4.2410 4.5766 4.5822 4.7218 4.7255 4.7290 4.7324 4.8121 4.8170 8.3202 8.3307 8.4859 8.5053 8.5797 8.5931 8.6336 8.6426 8.7762 8.8002 8.8384 8.8508 8.9001 8.9055 8.9672 8.9810 9.0123 9.0127 9.0528 9.0585 9.1244 9.1313 9.1709 9.1776 9.2432 9.2446 9.2730 9.2859 9.3820 9.4107 9.5831 9.5931 9.6525 9.6589 9.9290 9.9309 9.9916 10.0265 10.2915 10.3082 11.0302 11.0304 13.8944 13.8946 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 0.9998 0.9994 0.9943 0.9941 0.8977 0.8531 0.0435 0.0267 0.0015 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.3898 ( 11243 PWs) bands (ev): -70.1221 -70.1221 -70.1200 -70.1200 -69.6844 -69.6844 -69.3011 -69.3011 -39.9549 -39.9542 -39.9467 -39.9460 -39.4983 -39.4983 -39.1231 -39.1231 -38.8605 -38.8604 -38.8484 -38.8483 -38.5295 -38.5287 -38.5285 -38.5278 -38.3641 -38.3641 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.8081 -16.8077 -16.2694 -16.2691 -16.2424 -16.2421 -16.0047 -16.0047 -15.1736 -15.1716 -15.0020 -15.0017 -14.9756 -14.9746 -14.8844 -14.8840 0.3133 0.3147 0.5013 0.5035 0.7367 0.7384 0.9545 0.9558 0.9617 0.9636 1.1800 1.1819 1.3747 1.3761 1.4239 1.4267 2.0276 2.0286 2.2203 2.2204 2.3707 2.3781 2.4449 2.4487 2.8972 2.9052 2.9599 2.9677 3.0877 3.0887 3.4658 3.4692 3.5828 3.5838 3.9286 3.9364 4.1545 4.1588 4.2611 4.2640 4.4303 4.4403 4.6181 4.6237 4.6484 4.6514 4.6776 4.6802 8.4483 8.4506 8.5094 8.5281 8.5647 8.5907 8.6554 8.6600 8.7978 8.8123 8.8239 8.8389 8.8868 8.8932 8.9229 8.9462 8.9537 8.9558 8.9924 9.0043 9.0974 9.1051 9.1349 9.1533 9.2571 9.2587 9.2772 9.2781 9.3384 9.3401 9.5933 9.6096 9.6538 9.6637 9.9447 9.9476 9.9928 10.0307 10.3209 10.3367 11.4768 11.4779 14.0309 14.0314 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 0.9999 0.9999 0.9987 0.9968 0.2492 0.1587 0.0207 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 11245 PWs) bands (ev): -70.1210 -70.1210 -70.1209 -70.1209 -69.6843 -69.6843 -69.3011 -69.3011 -39.9529 -39.9521 -39.9488 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8569 -38.8568 -38.8521 -38.8520 -38.5297 -38.5289 -38.5283 -38.5275 -38.3640 -38.3640 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.6866 -16.6866 -16.4340 -16.4339 -16.2108 -16.2105 -16.0592 -16.0588 -15.1087 -15.1072 -14.9979 -14.9972 -14.9615 -14.9605 -14.8970 -14.8967 0.2957 0.2983 0.5915 0.5918 0.6782 0.6809 0.8960 0.8991 1.0651 1.0672 1.1441 1.1455 1.2885 1.2944 1.5241 1.5280 2.0971 2.1028 2.1497 2.1511 2.3314 2.3349 2.4876 2.4937 2.6361 2.6427 2.8430 2.8470 3.0712 3.0718 3.3585 3.3633 3.4556 3.4627 3.9340 3.9384 4.1294 4.1320 4.2178 4.2193 4.7094 4.7169 4.7922 4.7960 4.8137 4.8151 4.9346 4.9370 8.3807 8.4023 8.5093 8.5461 8.5968 8.6035 8.6207 8.6267 8.7430 8.7492 8.7873 8.8244 8.8424 8.8471 8.9218 8.9406 8.9790 8.9930 9.0179 9.0321 9.0962 9.1103 9.1751 9.1891 9.2427 9.2520 9.3765 9.4031 9.4505 9.4733 9.5758 9.5953 9.7568 9.7759 9.8629 9.8671 9.9388 9.9477 10.2719 10.3028 11.4281 11.4299 12.6208 12.6230 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 0.9995 0.9986 0.9914 0.9757 0.2666 0.1141 0.0011 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1949 ( 11240 PWs) bands (ev): -70.1214 -70.1214 -70.1202 -70.1202 -69.6841 -69.6841 -69.3009 -69.3009 -39.9529 -39.9521 -39.9488 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8569 -38.8567 -38.8521 -38.8520 -38.5297 -38.5289 -38.5283 -38.5275 -38.3640 -38.3640 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.6789 -16.6787 -16.4269 -16.4266 -16.2106 -16.2104 -16.0554 -16.0550 -15.1267 -15.1252 -15.0056 -15.0047 -14.9652 -14.9640 -14.8945 -14.8942 0.3526 0.3553 0.6094 0.6098 0.7055 0.7085 0.9271 0.9310 1.0979 1.0998 1.1912 1.1928 1.2925 1.2972 1.5210 1.5251 2.0843 2.0907 2.1442 2.1460 2.3261 2.3343 2.4451 2.4565 2.6582 2.6676 2.8655 2.8738 3.0341 3.0380 3.3531 3.3571 3.4538 3.4603 3.9647 3.9698 4.1516 4.1546 4.1763 4.1813 4.6063 4.6094 4.6953 4.6968 4.7747 4.7762 4.8673 4.8700 8.4324 8.4528 8.5344 8.5716 8.5868 8.5911 8.6188 8.6260 8.7199 8.7429 8.7814 8.8106 8.8413 8.8577 8.9244 8.9540 8.9700 8.9986 9.0264 9.0354 9.1035 9.1229 9.1386 9.1659 9.2529 9.2664 9.3297 9.3455 9.4011 9.4138 9.5067 9.5177 9.7676 9.7839 9.8975 9.9090 10.0016 10.0157 10.2941 10.3222 11.6075 11.6095 12.7322 12.7350 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 0.9999 0.9997 0.9979 0.9839 0.9693 0.1748 0.0483 0.0158 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 0.0000 0.0000 k = 0.2000 0.4000 0.3898 ( 11239 PWs) bands (ev): -70.1211 -70.1211 -70.1205 -70.1205 -69.6842 -69.6842 -69.3009 -69.3009 -39.9529 -39.9521 -39.9488 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8569 -38.8568 -38.8521 -38.8519 -38.5297 -38.5288 -38.5283 -38.5275 -38.3641 -38.3641 -38.1785 -38.1785 -37.9835 -37.9835 -37.8359 -37.8359 -16.6662 -16.6657 -16.4149 -16.4143 -16.2108 -16.2106 -16.0491 -16.0486 -15.1546 -15.1531 -15.0180 -15.0171 -14.9709 -14.9699 -14.8921 -14.8915 0.4495 0.4527 0.6336 0.6345 0.7604 0.7643 0.9639 0.9694 1.1776 1.1795 1.2410 1.2502 1.3180 1.3213 1.5137 1.5182 2.0620 2.0685 2.1332 2.1353 2.3205 2.3310 2.3765 2.3887 2.6923 2.7035 2.8909 2.8971 2.9978 3.0016 3.3330 3.3366 3.4721 3.4761 4.0118 4.0179 4.1122 4.1195 4.1965 4.1996 4.3929 4.3984 4.5867 4.5901 4.6757 4.6772 4.7630 4.7653 8.5109 8.5212 8.5724 8.5829 8.6043 8.6100 8.6264 8.6437 8.7047 8.7277 8.7610 8.7703 8.8270 8.8440 8.9100 8.9207 8.9404 8.9778 9.0041 9.0221 9.0903 9.1200 9.1421 9.1549 9.2559 9.2639 9.2789 9.2905 9.3257 9.3341 9.4909 9.5059 9.7805 9.7909 9.9319 9.9411 10.0642 10.0793 10.3274 10.3507 11.9141 11.9159 12.9060 12.9086 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 0.9995 0.9968 0.9882 0.3588 0.0593 0.0123 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 11242 PWs) bands (ev): -70.1211 -70.1211 -70.1201 -70.1201 -69.6839 -69.6839 -69.3006 -69.3006 -39.9530 -39.9525 -39.9485 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8558 -38.8558 -38.8531 -38.8531 -38.5299 -38.5294 -38.5276 -38.5272 -38.3641 -38.3641 -38.1786 -38.1786 -37.9835 -37.9835 -37.8360 -37.8360 -16.5559 -16.5558 -16.3764 -16.3763 -16.3351 -16.3349 -16.1448 -16.1447 -15.1080 -15.1070 -14.9741 -14.9737 -14.9600 -14.9593 -14.9149 -14.9145 0.4556 0.4584 0.6734 0.6753 0.7353 0.7356 0.9276 0.9279 1.0238 1.0241 1.2211 1.2222 1.5731 1.5756 1.6005 1.6036 2.1158 2.1165 2.1700 2.1700 2.2515 2.2530 2.4059 2.4096 2.4980 2.5025 2.5104 2.5163 2.9663 2.9677 3.2570 3.2589 3.3003 3.3022 4.0425 4.0433 4.1460 4.1476 4.1566 4.1574 4.7058 4.7128 4.7853 4.7877 4.7981 4.7985 5.0223 5.0227 8.4738 8.4765 8.4948 8.5259 8.6508 8.6550 8.6970 8.7161 8.7220 8.7262 8.7468 8.7921 8.8251 8.8275 8.8813 8.9094 8.9486 8.9671 9.0556 9.0783 9.1457 9.1562 9.1656 9.1891 9.2250 9.2273 9.3210 9.3459 9.3965 9.4028 9.4610 9.4930 9.8333 9.8492 9.8766 9.8870 9.9351 9.9408 10.2105 10.2457 12.0421 12.0447 13.1999 13.2049 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 0.9999 0.9998 0.8778 0.5739 0.0094 0.0044 0.0022 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1949 ( 11252 PWs) bands (ev): -70.1218 -70.1218 -70.1206 -70.1206 -69.6845 -69.6845 -69.3013 -69.3013 -39.9530 -39.9525 -39.9485 -39.9480 -39.4983 -39.4983 -39.1231 -39.1231 -38.8558 -38.8558 -38.8532 -38.8531 -38.5299 -38.5294 -38.5277 -38.5272 -38.3641 -38.3641 -38.1786 -38.1786 -37.9835 -37.9835 -37.8360 -37.8360 -16.5505 -16.5504 -16.3741 -16.3739 -16.3314 -16.3313 -16.1351 -16.1349 -15.1265 -15.1255 -14.9800 -14.9795 -14.9637 -14.9630 -14.9161 -14.9155 0.5173 0.5203 0.6946 0.6964 0.7633 0.7636 0.9598 0.9600 1.0487 1.0494 1.2785 1.2800 1.5668 1.5693 1.5952 1.5988 2.0843 2.0849 2.1677 2.1681 2.2797 2.2812 2.3976 2.4016 2.4334 2.4360 2.5659 2.5693 2.8986 2.8995 3.2848 3.2863 3.3408 3.3426 4.0318 4.0350 4.1285 4.1308 4.1647 4.1669 4.6141 4.6179 4.7231 4.7253 4.7303 4.7334 4.9443 4.9448 8.4840 8.4893 8.5136 8.5361 8.6384 8.6402 8.6883 8.6950 8.7093 8.7203 8.7598 8.7903 8.8186 8.8214 8.8935 8.9223 8.9399 8.9608 9.0542 9.0606 9.1294 9.1413 9.1725 9.1749 9.2084 9.2235 9.3317 9.3380 9.3489 9.3542 9.4041 9.4087 9.8595 9.8811 9.9383 9.9396 10.0180 10.0215 10.2183 10.2543 12.1234 12.1252 13.2429 13.2467 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 0.9999 0.8879 0.8326 0.0307 0.0130 0.0013 0.0011 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 k = 0.4000 0.4000 0.3898 ( 11264 PWs) bands (ev): -70.1219 -70.1219 -70.1218 -70.1218 -69.6852 -69.6852 -69.3019 -69.3019 -39.9530 -39.9526 -39.9485 -39.9481 -39.4984 -39.4984 -39.1231 -39.1231 -38.8558 -38.8558 -38.8531 -38.8531 -38.5299 -38.5295 -38.5277 -38.5272 -38.3641 -38.3641 -38.1786 -38.1786 -37.9835 -37.9835 -37.8359 -37.8359 -16.5417 -16.5412 -16.3702 -16.3700 -16.3257 -16.3256 -16.1188 -16.1182 -15.1557 -15.1548 -14.9899 -14.9890 -14.9697 -14.9691 -14.9190 -14.9181 0.6371 0.6408 0.7268 0.7284 0.8078 0.8082 1.0190 1.0191 1.1067 1.1086 1.3503 1.3532 1.5530 1.5557 1.5777 1.5820 2.0413 2.0418 2.1634 2.1647 2.2864 2.2889 2.3673 2.3710 2.3804 2.3866 2.5988 2.6033 2.8623 2.8624 3.3262 3.3267 3.3986 3.4003 4.0425 4.0479 4.1373 4.1390 4.1922 4.1930 4.3752 4.3825 4.6163 4.6197 4.6201 4.6218 4.8218 4.8223 8.4846 8.4921 8.5353 8.5480 8.6295 8.6309 8.6665 8.6937 8.7102 8.7185 8.7656 8.7980 8.8352 8.8375 8.9227 8.9265 8.9341 8.9574 8.9852 8.9932 9.0105 9.0280 9.1547 9.1754 9.2061 9.2199 9.2835 9.2927 9.3665 9.3728 9.4065 9.4276 9.9061 9.9268 9.9732 9.9764 10.1110 10.1163 10.2443 10.2790 12.2901 12.2907 13.2158 13.2179 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 0.9999 0.9992 0.9986 0.9949 0.9820 0.0049 0.0011 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 the Fermi energy is 9.0824 ev ! total energy = -1208.40987354 Ry Harris-Foulkes estimate = -1208.40987354 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -685.39167927 Ry hartree contribution = 397.70859494 Ry xc contribution = -167.40710034 Ry ewald contribution = -753.31848372 Ry smearing contrib. (-TS) = -0.00120516 Ry convergence has been achieved in 27 iterations Writing output data file MnF2.save init_run : 8.97s CPU 4.72s WALL ( 1 calls) electrons : 459.81s CPU 274.21s WALL ( 1 calls) Called by init_run: wfcinit : 8.32s CPU 4.34s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 359.36s CPU 222.04s WALL ( 27 calls) sum_band : 94.43s CPU 48.99s WALL ( 27 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 28 calls) v_h : 0.08s CPU 0.04s WALL ( 28 calls) v_xc : 0.28s CPU 0.15s WALL ( 28 calls) newd : 5.39s CPU 2.83s WALL ( 28 calls) mix_rho : 0.36s CPU 0.18s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.63s CPU 0.85s WALL ( 990 calls) cegterg : 340.90s CPU 212.37s WALL ( 486 calls) Called by sum_band: sum_band:bec : 1.80s CPU 0.92s WALL ( 486 calls) addusdens : 0.45s CPU 0.29s WALL ( 27 calls) Called by *egterg: h_psi : 243.74s CPU 141.43s WALL ( 1182 calls) s_psi : 15.77s CPU 9.90s WALL ( 1182 calls) g_psi : 0.63s CPU 0.32s WALL ( 678 calls) cdiaghg : 33.98s CPU 28.95s WALL ( 1164 calls) cegterg:over : 9.37s CPU 9.21s WALL ( 678 calls) cegterg:upda : 15.16s CPU 8.69s WALL ( 678 calls) cegterg:last : 3.96s CPU 3.94s WALL ( 486 calls) cdiaghg:chol : 2.11s CPU 1.75s WALL ( 1164 calls) cdiaghg:inve : 1.31s CPU 1.25s WALL ( 1164 calls) cdiaghg:para : 2.48s CPU 2.27s WALL ( 2328 calls) Called by h_psi: h_psi:vloc : 197.75s CPU 112.63s WALL ( 1182 calls) h_psi:vnl : 44.66s CPU 28.04s WALL ( 1182 calls) add_vuspsi : 23.41s CPU 14.47s WALL ( 1182 calls) General routines calbec : 34.88s CPU 20.58s WALL ( 1668 calls) fft : 0.44s CPU 0.23s WALL ( 528 calls) fftw : 256.66s CPU 142.26s WALL ( 723440 calls) Parallel routines fft_scatter : 100.15s CPU 59.07s WALL ( 723968 calls) PWSCF : 7m53.78s CPU 4m45.00s WALL This run was terminated on: 3:16: 9 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=