Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:13 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 36 processors 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 73 20 2524 2469 363 Max 75 74 21 2527 2493 366 Sum 2677 2635 745 90945 89193 13107 bravais-lattice index = 14 lattice parameter (alat) = 10.9304 a.u. unit-cell volume = 923.4139 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.930427 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) Re 15.00 186.20700 Re( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 90945 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 89193 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 634, 104) NL pseudopotentials 1.07 Mb ( 317, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2527) G-vector shells 0.00 Mb ( 587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.02 Mb ( 634, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.70 Mb ( 222, 2, 104) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 85.96508, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 74.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 16.7 secs total energy = -701.22358322 Ry Harris-Foulkes estimate = -704.76918967 Ry estimated scf accuracy < 4.37229667 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 4.1 total cpu time spent up to now is 29.3 secs total energy = -699.58312360 Ry Harris-Foulkes estimate = -711.26058533 Ry estimated scf accuracy < 40.34310230 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 3.7 total cpu time spent up to now is 39.8 secs total energy = -702.88014425 Ry Harris-Foulkes estimate = -704.83191839 Ry estimated scf accuracy < 15.11628834 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 47.1 secs total energy = -704.06617981 Ry Harris-Foulkes estimate = -704.23506917 Ry estimated scf accuracy < 2.46364950 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 1.4 total cpu time spent up to now is 54.1 secs total energy = -703.84740675 Ry Harris-Foulkes estimate = -704.10744376 Ry estimated scf accuracy < 1.67491726 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 1.5 total cpu time spent up to now is 61.0 secs total energy = -703.96449768 Ry Harris-Foulkes estimate = -703.97285844 Ry estimated scf accuracy < 0.06007941 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-05, avg # of iterations = 4.9 total cpu time spent up to now is 72.5 secs total energy = -703.98104883 Ry Harris-Foulkes estimate = -703.98407642 Ry estimated scf accuracy < 0.01607829 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 6.8 total cpu time spent up to now is 82.3 secs total energy = -703.97939739 Ry Harris-Foulkes estimate = -703.98220710 Ry estimated scf accuracy < 0.02985615 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 2.0 total cpu time spent up to now is 90.0 secs total energy = -703.98137556 Ry Harris-Foulkes estimate = -703.98149116 Ry estimated scf accuracy < 0.00086036 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 10.2 total cpu time spent up to now is 102.6 secs total energy = -703.98135873 Ry Harris-Foulkes estimate = -703.98148066 Ry estimated scf accuracy < 0.00028516 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 4.2 total cpu time spent up to now is 112.9 secs total energy = -703.98132511 Ry Harris-Foulkes estimate = -703.98146009 Ry estimated scf accuracy < 0.00169178 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 119.8 secs total energy = -703.98140133 Ry Harris-Foulkes estimate = -703.98142770 Ry estimated scf accuracy < 0.00041514 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 126.6 secs total energy = -703.98141108 Ry Harris-Foulkes estimate = -703.98141234 Ry estimated scf accuracy < 0.00000623 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 3.9 total cpu time spent up to now is 136.4 secs total energy = -703.98141271 Ry Harris-Foulkes estimate = -703.98141276 Ry estimated scf accuracy < 0.00000045 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 144.4 secs total energy = -703.98141275 Ry Harris-Foulkes estimate = -703.98141276 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.5 total cpu time spent up to now is 152.0 secs total energy = -703.98141275 Ry Harris-Foulkes estimate = -703.98141276 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 3.5 total cpu time spent up to now is 160.2 secs total energy = -703.98141275 Ry Harris-Foulkes estimate = -703.98141275 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.6 total cpu time spent up to now is 170.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -70.0392 -70.0392 -66.5792 -66.5792 -39.9177 -39.9177 -36.3397 -36.3397 -35.1348 -35.1348 -35.1348 -35.1348 -28.9798 -28.9798 -28.9798 -28.9798 -14.7122 -14.7122 -14.5161 -14.5161 -7.0869 -7.0869 -6.3760 -6.3760 -6.3760 -6.3760 -6.1367 -6.1367 -5.9243 -5.9243 -5.9243 -5.9243 -1.7050 -1.7050 -1.2520 -1.2520 0.0267 0.0267 0.0267 0.0267 0.7034 0.7034 0.7034 0.7034 4.7707 4.7707 5.4765 5.4765 5.4765 5.4765 6.6855 6.6855 6.9129 6.9129 6.9129 6.9129 7.1526 7.1526 7.7084 7.7084 7.7084 7.7084 8.9956 8.9956 8.9956 8.9956 9.0114 9.0114 9.5802 9.5802 9.7339 9.7339 9.7339 9.7339 10.0296 10.0296 10.0479 10.0479 10.0479 10.0479 11.0555 11.0555 11.0555 11.0555 11.2552 11.2552 12.7725 12.7725 12.7725 12.7725 13.3485 13.3485 13.3485 13.3485 13.6157 13.6157 15.2540 15.2540 15.2540 15.2540 16.4706 16.4706 16.6318 16.6363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 11170 PWs) bands (ev): -70.0392 -70.0392 -66.5782 -66.5782 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1348 -35.1348 -28.9798 -28.9798 -28.9798 -28.9798 -14.6886 -14.6886 -14.5308 -14.5308 -7.0864 -7.0864 -6.4043 -6.4043 -6.4013 -6.4013 -6.1971 -6.1971 -5.9944 -5.9944 -5.9128 -5.9128 -1.5744 -1.5744 -1.2163 -1.2163 0.1426 0.1426 0.2599 0.2599 0.6987 0.6987 0.7930 0.7930 5.0238 5.0238 5.5130 5.5130 5.5190 5.5190 6.5409 6.5409 6.7339 6.7339 6.8323 6.8323 7.0131 7.0131 7.4862 7.4862 7.6540 7.6540 8.6394 8.6394 8.6523 8.6523 9.0463 9.0463 9.0819 9.0819 9.4287 9.4287 9.5072 9.5072 9.8257 9.8257 9.8483 9.8483 9.9432 9.9432 11.3569 11.3569 11.4381 11.4381 11.5988 11.5988 13.0572 13.0572 13.0813 13.0813 13.2305 13.2305 13.2446 13.2446 13.4697 13.4697 15.7435 15.7435 15.7504 15.7504 16.9576 16.9577 16.9766 16.9766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 11138 PWs) bands (ev): -70.0392 -70.0392 -66.5767 -66.5767 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6322 -14.6322 -14.5725 -14.5725 -7.0679 -7.0679 -6.4457 -6.4457 -6.4392 -6.4392 -6.3863 -6.3863 -6.0255 -6.0255 -5.8970 -5.8970 -1.3365 -1.3365 -1.1968 -1.1968 0.3960 0.3960 0.6313 0.6313 0.7220 0.7220 0.9135 0.9135 5.4792 5.4792 5.5819 5.5819 5.5932 5.5932 6.2390 6.2390 6.5456 6.5456 6.6377 6.6377 6.6834 6.6834 7.3148 7.3148 7.5556 7.5556 8.0050 8.0050 8.1993 8.1993 8.2666 8.2666 9.1827 9.1827 9.2596 9.2596 9.2792 9.2792 9.4832 9.4832 9.5136 9.5136 9.7165 9.7165 11.9683 11.9683 12.0533 12.0533 12.1568 12.1568 12.6771 12.6771 12.7612 12.7612 13.0954 13.0954 13.7030 13.7030 13.7586 13.7586 16.7913 16.7913 16.8790 16.8790 17.1559 17.1559 17.2269 17.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 11170 PWs) bands (ev): -70.0392 -70.0392 -66.5782 -66.5782 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1347 -35.1347 -28.9798 -28.9798 -28.9798 -28.9798 -14.6886 -14.6886 -14.5308 -14.5308 -7.0864 -7.0864 -6.4043 -6.4043 -6.4013 -6.4013 -6.1971 -6.1971 -5.9944 -5.9944 -5.9128 -5.9128 -1.5744 -1.5744 -1.2163 -1.2163 0.1426 0.1426 0.2599 0.2599 0.6987 0.6987 0.7930 0.7930 5.0238 5.0238 5.5130 5.5130 5.5190 5.5190 6.5409 6.5409 6.7339 6.7339 6.8323 6.8323 7.0131 7.0131 7.4862 7.4862 7.6540 7.6540 8.6394 8.6394 8.6523 8.6523 9.0463 9.0463 9.0819 9.0819 9.4287 9.4287 9.5072 9.5072 9.8257 9.8257 9.8483 9.8483 9.9432 9.9432 11.3568 11.3568 11.4381 11.4381 11.5988 11.5988 13.0572 13.0572 13.0813 13.0813 13.2305 13.2305 13.2446 13.2446 13.4697 13.4697 15.7435 15.7435 15.7504 15.7504 16.9576 16.9577 16.9766 16.9766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 11214 PWs) bands (ev): -70.0392 -70.0392 -66.5801 -66.5801 -39.9177 -39.9177 -36.3397 -36.3397 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9798 -28.9798 -14.6827 -14.6827 -14.5334 -14.5334 -7.1043 -7.1043 -6.4641 -6.4641 -6.3675 -6.3675 -6.1724 -6.1724 -5.9779 -5.9779 -5.9626 -5.9626 -1.5295 -1.5295 -1.1998 -1.1998 0.2185 0.2185 0.2937 0.2937 0.7520 0.7520 0.7761 0.7761 4.9448 4.9448 5.4719 5.4719 5.6410 5.6410 6.4571 6.4571 6.7225 6.7225 6.7641 6.7641 7.0275 7.0275 7.4775 7.4775 7.6243 7.6243 8.7270 8.7270 8.7293 8.7293 8.7456 8.7456 8.9706 8.9706 9.4171 9.4171 9.4770 9.4770 9.7046 9.7046 9.7356 9.7356 10.0194 10.0194 11.0946 11.0946 11.6976 11.6976 11.8248 11.8248 12.7700 12.7700 13.1007 13.1007 13.2044 13.2044 13.4061 13.4061 13.4722 13.4722 15.8463 15.8463 15.9216 15.9216 16.5394 16.5394 17.2500 17.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 11161 PWs) bands (ev): -70.0392 -70.0392 -66.5777 -66.5777 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6430 -14.6430 -14.5599 -14.5599 -7.1117 -7.1117 -6.5731 -6.5731 -6.3973 -6.3973 -6.2228 -6.2228 -6.0380 -6.0380 -5.9290 -5.9290 -1.3329 -1.3329 -1.1600 -1.1600 0.4285 0.4285 0.6547 0.6547 0.7384 0.7384 0.8844 0.8844 5.0564 5.0564 5.5016 5.5016 5.7007 5.7007 6.1343 6.1343 6.5831 6.5831 6.6328 6.6328 6.9126 6.9126 7.3795 7.3795 7.5834 7.5834 8.2243 8.2243 8.2918 8.2918 8.6234 8.6234 8.9739 8.9739 9.1047 9.1047 9.2028 9.2028 9.3613 9.3613 9.4289 9.4289 9.8799 9.8799 11.4609 11.4609 12.1704 12.1704 12.2541 12.2541 12.8250 12.8250 12.9095 12.9095 13.1725 13.1725 13.2801 13.2801 13.6520 13.6520 16.4307 16.4307 16.6162 16.6162 16.8968 16.8968 17.7585 17.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 11185 PWs) bands (ev): -70.0392 -70.0392 -66.5788 -66.5788 -39.9177 -39.9177 -36.3397 -36.3397 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9799 -28.9799 -14.6054 -14.6054 -14.5926 -14.5926 -7.0824 -7.0824 -6.6434 -6.6434 -6.4442 -6.4442 -6.2326 -6.2326 -6.0297 -6.0297 -5.9240 -5.9240 -1.2244 -1.2244 -1.1816 -1.1816 0.5765 0.5765 0.6626 0.6626 0.8443 0.8443 0.8902 0.8902 5.1574 5.1574 5.5510 5.5510 5.6607 5.6607 6.2111 6.2111 6.3788 6.3788 6.5909 6.5909 6.7620 6.7620 7.3550 7.3550 7.5989 7.5989 8.0802 8.0802 8.2100 8.2100 8.3066 8.3066 8.8700 8.8700 9.0566 9.0566 9.1330 9.1330 9.3579 9.3579 9.4297 9.4297 9.6418 9.6418 12.1092 12.1092 12.1733 12.1733 12.2756 12.2756 12.6245 12.6245 12.7439 12.7439 13.1206 13.1206 13.4344 13.4344 13.7194 13.7194 16.7784 16.7784 17.2090 17.2090 17.3093 17.3093 17.6418 17.6418 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 11179 PWs) bands (ev): -70.0392 -70.0392 -66.5785 -66.5785 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9798 -28.9798 -14.6563 -14.6563 -14.5520 -14.5520 -7.0884 -7.0884 -6.4965 -6.4965 -6.4445 -6.4445 -6.2094 -6.2094 -6.0376 -6.0376 -5.9152 -5.9152 -1.4104 -1.4104 -1.1779 -1.1779 0.3313 0.3313 0.5347 0.5347 0.7237 0.7237 0.8558 0.8558 5.1416 5.1416 5.5759 5.5759 5.6494 5.6494 6.2729 6.2729 6.6292 6.6292 6.6970 6.6970 6.8101 6.8101 7.3737 7.3737 7.5969 7.5969 8.2217 8.2217 8.4913 8.4913 8.6650 8.6650 9.0289 9.0289 9.1167 9.1167 9.2778 9.2778 9.5785 9.5785 9.6398 9.6398 9.7824 9.7824 11.6600 11.6600 11.8257 11.8257 12.0397 12.0397 12.8436 12.8436 12.9635 12.9635 13.1515 13.1515 13.3131 13.3131 13.7280 13.7280 16.3247 16.3247 16.5655 16.5655 16.9900 16.9900 17.2507 17.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 11138 PWs) bands (ev): -70.0392 -70.0392 -66.5767 -66.5767 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6322 -14.6322 -14.5725 -14.5725 -7.0679 -7.0679 -6.4457 -6.4457 -6.4392 -6.4392 -6.3863 -6.3863 -6.0255 -6.0255 -5.8970 -5.8970 -1.3365 -1.3365 -1.1968 -1.1968 0.3960 0.3960 0.6313 0.6313 0.7220 0.7220 0.9135 0.9135 5.4792 5.4792 5.5819 5.5819 5.5932 5.5932 6.2390 6.2390 6.5456 6.5456 6.6377 6.6377 6.6834 6.6834 7.3148 7.3148 7.5556 7.5556 8.0050 8.0050 8.1993 8.1993 8.2666 8.2666 9.1827 9.1827 9.2596 9.2596 9.2792 9.2792 9.4832 9.4832 9.5136 9.5136 9.7165 9.7165 11.9683 11.9683 12.0533 12.0533 12.1568 12.1568 12.6771 12.6771 12.7612 12.7612 13.0954 13.0954 13.7030 13.7030 13.7586 13.7586 16.7913 16.7913 16.8790 16.8791 17.1559 17.1559 17.2268 17.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 11161 PWs) bands (ev): -70.0392 -70.0392 -66.5777 -66.5777 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6430 -14.6430 -14.5599 -14.5599 -7.1117 -7.1117 -6.5731 -6.5731 -6.3973 -6.3973 -6.2228 -6.2228 -6.0380 -6.0380 -5.9290 -5.9290 -1.3329 -1.3329 -1.1600 -1.1600 0.4285 0.4285 0.6547 0.6547 0.7384 0.7384 0.8844 0.8844 5.0564 5.0564 5.5016 5.5016 5.7007 5.7007 6.1343 6.1343 6.5831 6.5831 6.6328 6.6328 6.9126 6.9126 7.3795 7.3795 7.5834 7.5834 8.2243 8.2243 8.2918 8.2918 8.6234 8.6234 8.9739 8.9739 9.1047 9.1047 9.2028 9.2028 9.3613 9.3613 9.4289 9.4289 9.8799 9.8799 11.4609 11.4609 12.1704 12.1704 12.2541 12.2541 12.8250 12.8250 12.9095 12.9095 13.1725 13.1725 13.2801 13.2801 13.6520 13.6520 16.4307 16.4307 16.6162 16.6162 16.8968 16.8968 17.7585 17.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 11142 PWs) bands (ev): -70.0392 -70.0392 -66.5769 -66.5769 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6339 -14.6339 -14.5611 -14.5611 -7.1838 -7.1838 -6.6284 -6.6284 -6.3537 -6.3537 -6.2123 -6.2123 -6.0597 -6.0597 -5.9347 -5.9347 -1.2359 -1.2359 -1.1170 -1.1170 0.5512 0.5512 0.8022 0.8022 0.8371 0.8371 0.8958 0.8958 4.7402 4.7402 5.4527 5.4527 5.7175 5.7175 5.7989 5.7989 6.4730 6.4730 6.5866 6.5866 7.1012 7.1012 7.4008 7.4008 7.8204 7.8204 8.2375 8.2375 8.3853 8.3853 8.5462 8.5462 8.5913 8.5913 9.1307 9.1307 9.1887 9.1887 9.2245 9.2245 9.2877 9.2877 9.9832 9.9832 11.0922 11.0922 12.4060 12.4060 12.4528 12.4528 12.7507 12.7507 12.9062 12.9062 13.0781 13.0781 13.3631 13.3631 13.3883 13.3883 15.9106 15.9106 16.8448 16.8448 17.2144 17.2144 17.7742 17.7743 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 0.9999 0.9999 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 11116 PWs) bands (ev): -70.0392 -70.0392 -66.5758 -66.5758 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9799 -28.9799 -14.6143 -14.6143 -14.5777 -14.5777 -7.1542 -7.1542 -6.7014 -6.7014 -6.3967 -6.3967 -6.1923 -6.1923 -6.0380 -6.0380 -5.9406 -5.9406 -1.1718 -1.1718 -1.1237 -1.1237 0.6550 0.6550 0.8024 0.8024 0.8799 0.8799 0.9088 0.9088 4.7900 4.7900 5.4816 5.4816 5.6918 5.6918 5.8444 5.8444 6.3252 6.3252 6.5383 6.5383 7.0526 7.0526 7.3641 7.3641 7.7719 7.7719 8.2028 8.2028 8.2354 8.2354 8.7482 8.7482 8.8802 8.8802 8.9023 8.9023 8.9575 8.9575 9.0615 9.0615 9.1001 9.1001 9.8752 9.8752 11.4735 11.4735 12.4027 12.4027 12.4551 12.4551 12.8400 12.8400 12.8767 12.8767 13.1649 13.1649 13.2342 13.2342 13.3259 13.3259 16.1266 16.1266 17.2328 17.2328 17.7272 17.7272 17.7965 17.7966 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 11185 PWs) bands (ev): -70.0392 -70.0392 -66.5788 -66.5788 -39.9177 -39.9177 -36.3397 -36.3397 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9799 -28.9799 -14.6054 -14.6054 -14.5926 -14.5926 -7.0824 -7.0824 -6.6434 -6.6434 -6.4442 -6.4442 -6.2326 -6.2326 -6.0297 -6.0297 -5.9240 -5.9240 -1.2244 -1.2244 -1.1816 -1.1816 0.5765 0.5765 0.6626 0.6626 0.8443 0.8443 0.8902 0.8902 5.1574 5.1574 5.5510 5.5510 5.6607 5.6607 6.2111 6.2111 6.3788 6.3788 6.5909 6.5909 6.7620 6.7620 7.3550 7.3550 7.5989 7.5989 8.0802 8.0802 8.2100 8.2100 8.3066 8.3066 8.8700 8.8700 9.0566 9.0566 9.1330 9.1330 9.3579 9.3579 9.4297 9.4297 9.6418 9.6418 12.1092 12.1092 12.1733 12.1733 12.2756 12.2756 12.6245 12.6245 12.7439 12.7439 13.1206 13.1206 13.4344 13.4344 13.7194 13.7194 16.7784 16.7784 17.2090 17.2090 17.3093 17.3093 17.6418 17.6418 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11161 PWs) bands (ev): -70.0392 -70.0392 -66.5777 -66.5777 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1347 -35.1347 -28.9799 -28.9799 -28.9798 -28.9798 -14.6430 -14.6430 -14.5599 -14.5599 -7.1117 -7.1117 -6.5731 -6.5731 -6.3973 -6.3973 -6.2228 -6.2228 -6.0380 -6.0380 -5.9290 -5.9290 -1.3329 -1.3329 -1.1600 -1.1600 0.4285 0.4285 0.6547 0.6547 0.7384 0.7384 0.8844 0.8844 5.0564 5.0564 5.5016 5.5016 5.7007 5.7007 6.1343 6.1343 6.5831 6.5831 6.6328 6.6328 6.9126 6.9126 7.3795 7.3795 7.5834 7.5834 8.2243 8.2243 8.2918 8.2918 8.6234 8.6234 8.9739 8.9739 9.1047 9.1047 9.2028 9.2028 9.3613 9.3613 9.4289 9.4289 9.8799 9.8799 11.4609 11.4609 12.1704 12.1704 12.2541 12.2541 12.8250 12.8250 12.9095 12.9095 13.1725 13.1725 13.2801 13.2801 13.6520 13.6520 16.4307 16.4307 16.6162 16.6162 16.8968 16.8968 17.7585 17.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 11179 PWs) bands (ev): -70.0392 -70.0392 -66.5785 -66.5785 -39.9176 -39.9176 -36.3396 -36.3396 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9798 -28.9798 -14.6563 -14.6563 -14.5520 -14.5520 -7.0884 -7.0884 -6.4965 -6.4965 -6.4445 -6.4445 -6.2094 -6.2094 -6.0376 -6.0376 -5.9152 -5.9152 -1.4104 -1.4104 -1.1779 -1.1779 0.3313 0.3313 0.5347 0.5347 0.7237 0.7237 0.8558 0.8558 5.1416 5.1416 5.5759 5.5759 5.6494 5.6494 6.2729 6.2729 6.6292 6.6292 6.6970 6.6970 6.8101 6.8101 7.3737 7.3737 7.5969 7.5969 8.2217 8.2217 8.4913 8.4913 8.6650 8.6650 9.0289 9.0289 9.1167 9.1167 9.2778 9.2778 9.5785 9.5785 9.6398 9.6398 9.7824 9.7824 11.6600 11.6600 11.8257 11.8257 12.0397 12.0397 12.8436 12.8436 12.9635 12.9635 13.1515 13.1515 13.3131 13.3131 13.7280 13.7280 16.3247 16.3247 16.5655 16.5655 16.9900 16.9900 17.2507 17.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 11123 PWs) bands (ev): -70.0392 -70.0392 -66.5760 -66.5760 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9799 -28.9799 -14.6126 -14.6126 -14.5816 -14.5816 -7.1164 -7.1164 -6.7112 -6.7112 -6.4095 -6.4095 -6.1830 -6.1830 -6.0266 -6.0266 -5.9508 -5.9508 -1.1964 -1.1964 -1.1381 -1.1381 0.6343 0.6343 0.7703 0.7703 0.8389 0.8389 0.8871 0.8871 4.9052 4.9052 5.5230 5.5230 5.7252 5.7252 5.9832 5.9832 6.2813 6.2813 6.5678 6.5678 6.9828 6.9828 7.3947 7.3947 7.5830 7.5830 8.2050 8.2050 8.4141 8.4141 8.5495 8.5495 8.7515 8.7515 8.9309 8.9309 8.9953 8.9953 9.0402 9.0402 9.4279 9.4279 9.7295 9.7295 11.7548 11.7548 12.2481 12.2481 12.4312 12.4312 12.7347 12.7347 12.8587 12.8587 13.1546 13.1546 13.2586 13.2586 13.5038 13.5038 16.4366 16.4366 17.1969 17.1969 17.6214 17.6214 17.8289 17.8289 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 11185 PWs) bands (ev): -70.0392 -70.0392 -66.5788 -66.5788 -39.9177 -39.9177 -36.3397 -36.3397 -35.1348 -35.1348 -35.1348 -35.1348 -28.9799 -28.9799 -28.9799 -28.9799 -14.6054 -14.6054 -14.5926 -14.5926 -7.0824 -7.0824 -6.6434 -6.6434 -6.4442 -6.4442 -6.2326 -6.2326 -6.0297 -6.0297 -5.9240 -5.9240 -1.2244 -1.2244 -1.1816 -1.1816 0.5765 0.5765 0.6626 0.6626 0.8443 0.8443 0.8902 0.8902 5.1574 5.1574 5.5510 5.5510 5.6607 5.6607 6.2111 6.2111 6.3788 6.3788 6.5909 6.5909 6.7620 6.7620 7.3550 7.3550 7.5989 7.5989 8.0802 8.0802 8.2100 8.2100 8.3066 8.3066 8.8700 8.8700 9.0566 9.0566 9.1330 9.1330 9.3579 9.3579 9.4297 9.4297 9.6418 9.6418 12.1092 12.1092 12.1733 12.1733 12.2756 12.2756 12.6245 12.6245 12.7439 12.7439 13.1206 13.1206 13.4344 13.4344 13.7194 13.7194 16.7784 16.7784 17.2090 17.2090 17.3093 17.3093 17.6418 17.6418 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 11123 PWs) bands (ev): -70.0392 -70.0392 -66.5760 -66.5760 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9799 -28.9799 -14.6126 -14.6126 -14.5816 -14.5816 -7.1164 -7.1164 -6.7112 -6.7112 -6.4095 -6.4095 -6.1830 -6.1830 -6.0266 -6.0266 -5.9508 -5.9508 -1.1964 -1.1964 -1.1381 -1.1381 0.6343 0.6343 0.7703 0.7703 0.8389 0.8389 0.8871 0.8871 4.9052 4.9052 5.5230 5.5230 5.7252 5.7252 5.9832 5.9832 6.2813 6.2813 6.5678 6.5678 6.9828 6.9828 7.3947 7.3947 7.5830 7.5830 8.2050 8.2050 8.4141 8.4141 8.5495 8.5495 8.7515 8.7515 8.9309 8.9309 8.9953 8.9953 9.0402 9.0402 9.4279 9.4279 9.7295 9.7295 11.7548 11.7548 12.2481 12.2481 12.4312 12.4312 12.7347 12.7347 12.8587 12.8587 13.1546 13.1546 13.2586 13.2586 13.5038 13.5038 16.4366 16.4366 17.1969 17.1969 17.6214 17.6214 17.8289 17.8290 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 11116 PWs) bands (ev): -70.0392 -70.0392 -66.5758 -66.5758 -39.9176 -39.9176 -36.3396 -36.3396 -35.1347 -35.1347 -35.1347 -35.1347 -28.9799 -28.9799 -28.9799 -28.9799 -14.6143 -14.6143 -14.5777 -14.5777 -7.1542 -7.1542 -6.7014 -6.7014 -6.3967 -6.3967 -6.1923 -6.1923 -6.0380 -6.0380 -5.9406 -5.9406 -1.1718 -1.1718 -1.1237 -1.1237 0.6550 0.6550 0.8024 0.8024 0.8799 0.8799 0.9088 0.9088 4.7900 4.7900 5.4816 5.4816 5.6918 5.6918 5.8444 5.8444 6.3252 6.3252 6.5383 6.5383 7.0526 7.0526 7.3641 7.3641 7.7719 7.7719 8.2028 8.2028 8.2354 8.2354 8.7482 8.7482 8.8802 8.8802 8.9023 8.9023 8.9575 8.9575 9.0615 9.0615 9.1001 9.1001 9.8752 9.8752 11.4735 11.4735 12.4027 12.4027 12.4551 12.4551 12.8400 12.8400 12.8767 12.8767 13.1649 13.1649 13.2342 13.2342 13.3259 13.3259 16.1266 16.1266 17.2328 17.2328 17.7272 17.7272 17.7965 17.7966 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.5391 ev ! total energy = -703.98141275 Ry Harris-Foulkes estimate = -703.98141275 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -252.23025992 Ry hartree contribution = 175.07064654 Ry xc contribution = -147.86828466 Ry ewald contribution = -478.95350393 Ry smearing contrib. (-TS) = -0.00001079 Ry convergence has been achieved in 18 iterations Writing output data file Ba2MnReO6.save init_run : 2.90s CPU 2.98s WALL ( 1 calls) electrons : 163.08s CPU 164.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.52s CPU 2.55s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 139.51s CPU 140.75s WALL ( 18 calls) sum_band : 21.57s CPU 21.81s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.10s WALL ( 19 calls) newd : 1.79s CPU 1.81s WALL ( 19 calls) mix_rho : 0.13s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.50s WALL ( 703 calls) cegterg : 133.66s CPU 134.72s WALL ( 342 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.59s WALL ( 342 calls) addusdens : 1.20s CPU 1.20s WALL ( 18 calls) Called by *egterg: h_psi : 86.86s CPU 87.64s WALL ( 1624 calls) s_psi : 5.28s CPU 5.31s WALL ( 1624 calls) g_psi : 0.19s CPU 0.20s WALL ( 1263 calls) cdiaghg : 25.58s CPU 25.93s WALL ( 1605 calls) cegterg:over : 5.56s CPU 5.53s WALL ( 1263 calls) cegterg:upda : 5.29s CPU 5.33s WALL ( 1263 calls) cegterg:last : 1.97s CPU 1.94s WALL ( 342 calls) cdiaghg:chol : 1.51s CPU 1.54s WALL ( 1605 calls) cdiaghg:inve : 1.15s CPU 1.16s WALL ( 1605 calls) cdiaghg:para : 2.08s CPU 2.04s WALL ( 3210 calls) Called by h_psi: h_psi:vloc : 74.83s CPU 75.38s WALL ( 1624 calls) h_psi:vnl : 11.75s CPU 11.95s WALL ( 1624 calls) add_vuspsi : 6.12s CPU 6.18s WALL ( 1624 calls) General routines calbec : 7.96s CPU 8.01s WALL ( 1966 calls) fft : 0.22s CPU 0.22s WALL ( 573 calls) ffts : 0.06s CPU 0.06s WALL ( 148 calls) fftw : 85.24s CPU 85.91s WALL ( 422004 calls) interpolate : 0.11s CPU 0.12s WALL ( 148 calls) Parallel routines fft_scatter : 26.71s CPU 26.69s WALL ( 422725 calls) PWSCF : 2m51.50s CPU 2m54.56s WALL This run was terminated on: 14:21: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=