Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:36:39 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 39 39 11 1979 1979 291 Max 40 40 12 1984 1984 299 Sum 1417 1417 397 71331 71331 10601 bravais-lattice index = 14 lattice parameter (alat) = 8.0105 a.u. unit-cell volume = 737.9449 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 8.010548 celldm(2)= 1.000000 celldm(3)= 1.657702 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.657702 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.603245 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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) Ca 10.00 40.07800 Ca( 1.00) As 5.00 74.92160 As( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1508112), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3016223), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1508112), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3016223), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1508112), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3016223), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1508112), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3016223), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1508112), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3016223), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1508112), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3016223), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1508112), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3016223), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1508112), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3016223), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1508112), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3016223), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1508112), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3016223), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1508112), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1508112), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1508112), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1508112), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1508112), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 71331 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 524, 60) NL pseudopotentials 0.52 Mb ( 262, 130) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 1981) G-vector shells 0.01 Mb ( 869) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 524, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.24 Mb ( 130, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 49.99365, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 12.2 secs total energy = -525.18062114 Ry Harris-Foulkes estimate = -525.85345481 Ry estimated scf accuracy < 0.85039744 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.2 secs total energy = -523.42498596 Ry Harris-Foulkes estimate = -528.00479235 Ry estimated scf accuracy < 26.55841289 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 5.3 total cpu time spent up to now is 31.7 secs total energy = -525.59446979 Ry Harris-Foulkes estimate = -525.79840448 Ry estimated scf accuracy < 1.04799785 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.6 secs total energy = -525.68695853 Ry Harris-Foulkes estimate = -525.69960201 Ry estimated scf accuracy < 0.04261916 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-05, avg # of iterations = 4.8 total cpu time spent up to now is 46.4 secs total energy = -525.70076276 Ry Harris-Foulkes estimate = -525.70304057 Ry estimated scf accuracy < 0.00757615 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.9 total cpu time spent up to now is 52.0 secs total energy = -525.70036892 Ry Harris-Foulkes estimate = -525.70118415 Ry estimated scf accuracy < 0.00218479 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 4.3 total cpu time spent up to now is 61.1 secs total energy = -525.70108225 Ry Harris-Foulkes estimate = -525.70117867 Ry estimated scf accuracy < 0.00028225 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 3.3 total cpu time spent up to now is 67.5 secs total energy = -525.70111714 Ry Harris-Foulkes estimate = -525.70112094 Ry estimated scf accuracy < 0.00000889 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 5.1 total cpu time spent up to now is 77.4 secs total energy = -525.70112493 Ry Harris-Foulkes estimate = -525.70113580 Ry estimated scf accuracy < 0.00003936 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 4.1 total cpu time spent up to now is 85.5 secs total energy = -525.70112804 Ry Harris-Foulkes estimate = -525.70112842 Ry estimated scf accuracy < 0.00000103 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.6 total cpu time spent up to now is 92.2 secs total energy = -525.70112817 Ry Harris-Foulkes estimate = -525.70112818 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-11, avg # of iterations = 4.9 total cpu time spent up to now is 101.4 secs total energy = -525.70112822 Ry Harris-Foulkes estimate = -525.70112822 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.9 total cpu time spent up to now is 107.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8941 PWs) bands (ev): -70.1747 -70.1747 -70.1709 -70.1709 -39.9564 -39.9564 -39.9342 -39.9342 -38.7916 -38.7916 -38.7669 -38.7669 -38.7076 -38.7076 -38.6833 -38.6833 -32.6674 -32.6674 -13.9358 -13.9358 -13.5654 -13.5654 -13.5516 -13.5516 -3.0796 -3.0796 -2.2122 -2.2122 3.8535 3.8535 5.7432 5.7432 5.8013 5.8013 5.8248 5.8248 5.8797 5.8797 5.9570 5.9570 7.3665 7.3665 7.4109 7.4109 8.2344 8.2344 8.3415 8.3415 8.3462 8.3462 9.4865 9.4865 9.4906 9.4906 10.0895 10.0895 10.2121 10.2121 10.4211 10.4211 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 0.6205 0.6205 0.0006 0.0006 0.0004 0.0004 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 0.1508 ( 8924 PWs) bands (ev): -70.1734 -70.1734 -70.1706 -70.1706 -39.9565 -39.9565 -39.9342 -39.9342 -38.7916 -38.7916 -38.7668 -38.7668 -38.7076 -38.7076 -38.6832 -38.6832 -32.6674 -32.6674 -13.9358 -13.9358 -13.5655 -13.5655 -13.5516 -13.5516 -2.9732 -2.9732 -2.3569 -2.3569 4.1145 4.1145 5.5966 5.5966 5.6673 5.6673 5.6919 5.6919 5.9563 5.9563 6.0183 6.0183 7.4441 7.4441 7.4927 7.4927 8.2199 8.2199 8.2850 8.2850 8.2866 8.2866 9.4623 9.4623 9.4814 9.4814 9.5040 9.5040 10.2481 10.2481 10.3334 10.3334 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 0.8258 0.8258 0.0381 0.0381 0.0341 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3016 ( 8954 PWs) bands (ev): -70.1750 -70.1750 -70.1724 -70.1724 -39.9565 -39.9565 -39.9342 -39.9342 -38.7916 -38.7916 -38.7667 -38.7667 -38.7077 -38.7077 -38.6833 -38.6833 -32.6674 -32.6674 -13.9359 -13.9359 -13.5656 -13.5656 -13.5516 -13.5516 -2.7506 -2.7506 -2.6170 -2.6170 4.5461 4.5461 5.1776 5.1776 5.5563 5.5563 5.6290 5.6290 6.0243 6.0243 6.0869 6.0869 7.5165 7.5165 7.5712 7.5712 8.1991 8.1991 8.2179 8.2179 8.2193 8.2193 9.3424 9.3424 9.4181 9.4181 9.4655 9.4655 10.1364 10.1364 10.1852 10.1852 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 0.9564 0.9564 0.8464 0.8464 0.8321 0.8321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8924 PWs) bands (ev): -70.1739 -70.1739 -70.1702 -70.1702 -39.9558 -39.9558 -39.9351 -39.9351 -38.7910 -38.7910 -38.7681 -38.7681 -38.7064 -38.7064 -38.6839 -38.6839 -32.6668 -32.6668 -13.9386 -13.9386 -13.5665 -13.5665 -13.5570 -13.5570 -2.9812 -2.9812 -2.1791 -2.1791 3.9915 3.9915 5.5209 5.5209 5.6021 5.6021 5.7942 5.7942 5.9021 5.9021 5.9844 5.9844 7.3515 7.3515 7.3952 7.3952 8.0947 8.0947 8.2980 8.2980 8.3328 8.3328 8.9685 8.9685 9.4108 9.4108 9.5075 9.5075 10.1488 10.1488 10.3384 10.3384 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 0.0150 0.0150 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1508 ( 8930 PWs) bands (ev): -70.1734 -70.1734 -70.1713 -70.1713 -39.9558 -39.9558 -39.9351 -39.9351 -38.7910 -38.7910 -38.7680 -38.7680 -38.7065 -38.7065 -38.6839 -38.6839 -32.6668 -32.6668 -13.9386 -13.9386 -13.5666 -13.5666 -13.5570 -13.5570 -2.8809 -2.8809 -2.3114 -2.3114 4.2056 4.2056 5.2835 5.2835 5.6378 5.6378 5.6908 5.6908 5.9439 5.9439 6.0566 6.0566 7.3974 7.3974 7.4550 7.4550 8.0462 8.0462 8.2788 8.2788 8.2988 8.2988 9.0122 9.0122 9.4468 9.4468 9.5617 9.5617 9.8208 9.8208 9.8743 9.8743 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 0.0587 0.0587 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3016 ( 8952 PWs) bands (ev): -70.1739 -70.1739 -70.1733 -70.1733 -39.9558 -39.9558 -39.9351 -39.9351 -38.7910 -38.7910 -38.7680 -38.7680 -38.7066 -38.7066 -38.6839 -38.6839 -32.6668 -32.6668 -13.9387 -13.9387 -13.5666 -13.5666 -13.5570 -13.5570 -2.6835 -2.6835 -2.5388 -2.5388 4.5648 4.5648 4.8856 4.8856 5.6320 5.6320 5.7684 5.7684 5.8926 5.8926 6.0770 6.0770 7.4530 7.4530 7.4989 7.4989 8.0621 8.0621 8.2069 8.2069 8.2841 8.2841 9.1727 9.1727 9.3496 9.3496 9.4642 9.4642 9.5519 9.5519 9.8868 9.8868 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 0.9252 0.9252 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8904 PWs) bands (ev): -70.1730 -70.1730 -70.1690 -70.1690 -39.9539 -39.9539 -39.9374 -39.9374 -38.7893 -38.7893 -38.7712 -38.7712 -38.7036 -38.7036 -38.6857 -38.6857 -32.6656 -32.6656 -13.9458 -13.9458 -13.5769 -13.5769 -13.5614 -13.5614 -2.7200 -2.7200 -2.1029 -2.1029 4.3365 4.3365 4.9277 4.9277 5.1647 5.1647 5.8164 5.8164 5.9318 5.9318 6.0416 6.0416 7.3192 7.3192 7.3821 7.3821 7.8340 7.8340 8.1776 8.1776 8.2149 8.2149 8.5092 8.5092 8.9260 8.9260 9.1557 9.1557 9.6752 9.6752 9.8031 9.8031 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 0.9907 0.9907 0.8730 0.8730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1508 ( 8925 PWs) bands (ev): -70.1746 -70.1746 -70.1696 -70.1696 -39.9539 -39.9539 -39.9374 -39.9374 -38.7893 -38.7893 -38.7713 -38.7713 -38.7036 -38.7036 -38.6858 -38.6858 -32.6656 -32.6656 -13.9459 -13.9459 -13.5769 -13.5769 -13.5615 -13.5615 -2.6324 -2.6324 -2.2087 -2.2087 4.3888 4.3888 4.7517 4.7517 5.3097 5.3097 5.7455 5.7455 5.9837 5.9837 6.1405 6.1405 7.3102 7.3102 7.4048 7.4048 7.7747 7.7747 8.1692 8.1692 8.1986 8.1986 8.6556 8.6556 8.9634 8.9634 9.2307 9.2307 9.4511 9.4511 9.5467 9.5467 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 0.9950 0.9950 0.9579 0.9579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3016 ( 8942 PWs) bands (ev): -70.1741 -70.1741 -70.1720 -70.1720 -39.9539 -39.9539 -39.9374 -39.9374 -38.7893 -38.7893 -38.7713 -38.7713 -38.7037 -38.7037 -38.6858 -38.6858 -32.6656 -32.6656 -13.9459 -13.9459 -13.5769 -13.5769 -13.5615 -13.5615 -2.5105 -2.5105 -2.3411 -2.3411 4.3800 4.3800 4.5211 4.5211 5.6467 5.6467 5.7554 5.7554 5.9277 5.9277 6.1156 6.1156 7.3407 7.3407 7.3932 7.3932 7.9086 7.9086 8.1473 8.1473 8.1704 8.1704 8.7129 8.7129 8.9400 8.9400 9.1648 9.1648 9.4541 9.4541 9.7580 9.7580 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 0.9990 0.9990 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 8910 PWs) bands (ev): -70.1723 -70.1723 -70.1707 -70.1707 -39.9513 -39.9513 -39.9404 -39.9404 -38.7870 -38.7870 -38.7751 -38.7751 -38.7001 -38.7001 -38.6883 -38.6883 -32.6643 -32.6643 -13.9537 -13.9537 -13.5911 -13.5911 -13.5611 -13.5611 -2.4003 -2.4003 -2.0512 -2.0512 4.2645 4.2645 4.5174 4.5174 5.1509 5.1509 5.7875 5.7875 5.8762 5.8762 6.1550 6.1550 7.3065 7.3065 7.3680 7.3680 7.6483 7.6483 8.0573 8.0573 8.1091 8.1091 8.2449 8.2449 8.6182 8.6182 8.7037 8.7037 8.9831 8.9831 9.6879 9.6879 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 0.9999 0.9999 0.4298 0.4298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1508 ( 8904 PWs) bands (ev): -70.1720 -70.1720 -70.1704 -70.1704 -39.9513 -39.9513 -39.9404 -39.9404 -38.7869 -38.7869 -38.7751 -38.7751 -38.7001 -38.7001 -38.6883 -38.6883 -32.6643 -32.6643 -13.9537 -13.9537 -13.5911 -13.5911 -13.5612 -13.5612 -2.3332 -2.3332 -2.1213 -2.1213 4.1022 4.1022 4.4736 4.4736 5.2738 5.2738 5.8363 5.8363 5.9794 5.9794 6.1929 6.1929 7.2919 7.2919 7.4033 7.4033 7.5445 7.5445 7.9852 7.9852 8.1454 8.1454 8.4550 8.4550 8.6724 8.6724 8.7185 8.7185 8.9078 8.9078 9.6595 9.6595 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3016 ( 8916 PWs) bands (ev): -70.1730 -70.1730 -70.1704 -70.1704 -39.9513 -39.9513 -39.9404 -39.9404 -38.7870 -38.7870 -38.7751 -38.7751 -38.7001 -38.7001 -38.6883 -38.6883 -32.6643 -32.6643 -13.9537 -13.9537 -13.5911 -13.5911 -13.5612 -13.5612 -2.3202 -2.3202 -2.1264 -2.1264 3.9592 3.9592 4.2532 4.2532 5.6414 5.6414 5.8818 5.8818 5.9908 5.9908 6.1462 6.1462 7.2928 7.2928 7.3753 7.3753 7.7268 7.7268 7.9595 7.9595 8.1137 8.1137 8.5010 8.5010 8.5573 8.5573 8.6622 8.6622 9.4663 9.4663 9.8527 9.8527 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8900 PWs) bands (ev): -70.1723 -70.1723 -70.1700 -70.1700 -39.9496 -39.9496 -39.9423 -39.9423 -38.7854 -38.7854 -38.7772 -38.7772 -38.6980 -38.6980 -38.6900 -38.6900 -32.6638 -32.6638 -13.9572 -13.9572 -13.5970 -13.5970 -13.5608 -13.5608 -2.2087 -2.2087 -2.0763 -2.0763 4.0029 4.0029 4.4323 4.4323 5.5303 5.5303 5.5462 5.5462 5.8869 5.8869 6.1981 6.1981 7.3087 7.3087 7.3336 7.3336 7.6533 7.6533 8.0002 8.0002 8.1785 8.1785 8.2721 8.2721 8.2866 8.2866 8.3841 8.3841 8.7996 8.7996 9.6749 9.6749 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 0.9900 0.9900 0.0931 0.0931 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1508 ( 8902 PWs) bands (ev): -70.1722 -70.1722 -70.1702 -70.1702 -39.9496 -39.9496 -39.9423 -39.9423 -38.7854 -38.7854 -38.7772 -38.7772 -38.6981 -38.6981 -38.6900 -38.6900 -32.6638 -32.6638 -13.9572 -13.9572 -13.5970 -13.5970 -13.5608 -13.5608 -2.2241 -2.2241 -2.0518 -2.0518 3.8679 3.8679 4.2801 4.2801 5.5178 5.5178 5.8719 5.8719 5.9297 5.9297 6.1729 6.1729 7.3027 7.3027 7.3892 7.3892 7.6278 7.6278 7.8628 7.8628 8.2294 8.2294 8.3197 8.3197 8.3454 8.3454 8.4476 8.4476 9.0313 9.0313 9.7796 9.7796 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 0.7034 0.7034 0.0031 0.0031 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3016 ( 8912 PWs) bands (ev): -70.1722 -70.1722 -70.1710 -70.1710 -39.9496 -39.9496 -39.9423 -39.9423 -38.7854 -38.7854 -38.7772 -38.7772 -38.6981 -38.6981 -38.6899 -38.6899 -32.6638 -32.6638 -13.9572 -13.9572 -13.5970 -13.5970 -13.5608 -13.5608 -2.2357 -2.2357 -2.0308 -2.0308 3.7662 3.7662 4.1314 4.1314 5.6606 5.6606 5.9436 5.9436 6.0107 6.0107 6.1543 6.1543 7.2926 7.2926 7.4131 7.4131 7.7031 7.7031 7.7811 7.7811 8.2041 8.2041 8.3206 8.3206 8.3324 8.3324 8.5377 8.5377 9.4760 9.4760 9.8923 9.8923 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 0.9381 0.9381 0.0029 0.0029 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8945 PWs) bands (ev): -70.1752 -70.1752 -70.1712 -70.1712 -39.9545 -39.9545 -39.9367 -39.9367 -38.7899 -38.7899 -38.7703 -38.7703 -38.7045 -38.7045 -38.6852 -38.6852 -32.6659 -32.6659 -13.9436 -13.9436 -13.5724 -13.5724 -13.5617 -13.5617 -2.8012 -2.8012 -2.1239 -2.1239 4.2380 4.2380 5.1463 5.1463 5.2740 5.2740 5.8186 5.8186 5.9016 5.9016 5.9756 5.9756 7.2932 7.2932 7.4077 7.4077 7.8851 7.8851 8.2110 8.2110 8.2545 8.2545 8.6091 8.6091 9.0463 9.0463 9.2067 9.2067 9.6481 9.6481 10.1489 10.1489 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 0.9016 0.9016 0.2718 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1508 ( 8929 PWs) bands (ev): -70.1738 -70.1738 -70.1709 -70.1709 -39.9545 -39.9545 -39.9367 -39.9367 -38.7899 -38.7899 -38.7703 -38.7703 -38.7045 -38.7045 -38.6852 -38.6852 -32.6659 -32.6659 -13.9436 -13.9436 -13.5724 -13.5724 -13.5618 -13.5618 -2.7177 -2.7177 -2.2269 -2.2269 4.2997 4.2997 4.9258 4.9258 5.4785 5.4785 5.7308 5.7308 5.9438 5.9438 6.0398 6.0398 7.3281 7.3281 7.4297 7.4297 7.8859 7.8859 8.1850 8.1850 8.2394 8.2394 8.6977 8.6977 9.0295 9.0295 9.2739 9.2739 9.6442 9.6442 9.8822 9.8822 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 0.9840 0.9840 0.5306 0.5306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3016 ( 8960 PWs) bands (ev): -70.1754 -70.1754 -70.1727 -70.1727 -39.9545 -39.9545 -39.9367 -39.9367 -38.7899 -38.7899 -38.7703 -38.7703 -38.7046 -38.7046 -38.6852 -38.6852 -32.6659 -32.6659 -13.9437 -13.9437 -13.5724 -13.5724 -13.5618 -13.5618 -2.5619 -2.5619 -2.4020 -2.4020 4.5187 4.5187 4.5786 4.5786 5.6627 5.6627 5.7419 5.7419 5.8715 5.8715 6.1022 6.1022 7.3528 7.3528 7.4259 7.4259 7.9516 7.9516 8.1595 8.1595 8.2118 8.2118 8.8470 8.8470 8.9788 8.9788 9.4072 9.4072 9.4548 9.4548 9.5574 9.5574 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 0.9975 0.9975 0.8957 0.8957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8921 PWs) bands (ev): -70.1731 -70.1731 -70.1710 -70.1710 -39.9522 -39.9522 -39.9394 -39.9394 -38.7878 -38.7878 -38.7738 -38.7738 -38.7013 -38.7013 -38.6875 -38.6875 -32.6647 -32.6647 -13.9512 -13.9512 -13.5855 -13.5855 -13.5630 -13.5630 -2.5094 -2.5094 -2.0560 -2.0560 4.4719 4.4719 4.6964 4.6964 4.9996 4.9996 5.7765 5.7765 5.8670 5.8670 5.9761 5.9761 7.2379 7.2379 7.4662 7.4662 7.6101 7.6101 8.0960 8.0960 8.1223 8.1223 8.3228 8.3228 8.7163 8.7163 8.8649 8.8649 9.1149 9.1149 9.8447 9.8447 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 0.9998 0.9998 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1508 ( 8918 PWs) bands (ev): -70.1731 -70.1731 -70.1706 -70.1706 -39.9522 -39.9522 -39.9394 -39.9394 -38.7878 -38.7878 -38.7738 -38.7738 -38.7012 -38.7012 -38.6874 -38.6874 -32.6647 -32.6647 -13.9512 -13.9512 -13.5855 -13.5855 -13.5630 -13.5630 -2.4425 -2.4425 -2.1293 -2.1293 4.3286 4.3286 4.5319 4.5319 5.2981 5.2981 5.6979 5.6979 5.9521 5.9521 6.0878 6.0878 7.2502 7.2502 7.4515 7.4515 7.6042 7.6042 8.0385 8.0385 8.1203 8.1203 8.4526 8.4526 8.6786 8.6786 8.9259 8.9259 9.1771 9.1771 9.6758 9.6758 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3016 ( 8922 PWs) bands (ev): -70.1731 -70.1731 -70.1709 -70.1709 -39.9522 -39.9522 -39.9394 -39.9394 -38.7878 -38.7878 -38.7738 -38.7738 -38.7013 -38.7013 -38.6875 -38.6875 -32.6647 -32.6647 -13.9512 -13.9512 -13.5855 -13.5855 -13.5630 -13.5630 -2.3718 -2.3718 -2.2005 -2.2005 4.2054 4.2054 4.3470 4.3470 5.6330 5.6330 5.7203 5.7203 5.8879 5.8879 6.1639 6.1639 7.2690 7.2690 7.4104 7.4104 7.7479 7.7479 8.0177 8.0177 8.1024 8.1024 8.5254 8.5254 8.5735 8.5735 8.9873 8.9873 9.4358 9.4358 9.6240 9.6240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8893 PWs) bands (ev): -70.1717 -70.1717 -70.1697 -70.1697 -39.9496 -39.9496 -39.9423 -39.9423 -38.7855 -38.7855 -38.7771 -38.7771 -38.6981 -38.6981 -38.6899 -38.6899 -32.6638 -32.6638 -13.9568 -13.9568 -13.5953 -13.5953 -13.5630 -13.5630 -2.2395 -2.2395 -2.0476 -2.0476 4.1694 4.1694 4.5039 4.5039 5.3179 5.3179 5.6514 5.6514 5.7836 5.7836 5.9893 5.9893 7.2264 7.2264 7.3722 7.3722 7.6264 7.6264 7.9883 7.9883 8.1246 8.1246 8.1733 8.1733 8.5106 8.5106 8.5566 8.5566 8.7261 8.7261 9.7372 9.7372 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 0.9998 0.9998 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1508 ( 8909 PWs) bands (ev): -70.1722 -70.1722 -70.1708 -70.1708 -39.9496 -39.9496 -39.9423 -39.9423 -38.7855 -38.7855 -38.7771 -38.7771 -38.6981 -38.6981 -38.6899 -38.6899 -32.6638 -32.6638 -13.9568 -13.9568 -13.5953 -13.5953 -13.5630 -13.5630 -2.2074 -2.2074 -2.0754 -2.0754 4.0314 4.0314 4.3961 4.3961 5.3494 5.3494 5.6958 5.6958 5.9702 5.9702 6.0540 6.0540 7.2398 7.2398 7.4159 7.4159 7.5376 7.5376 7.8870 7.8870 8.1242 8.1242 8.2569 8.2569 8.4914 8.4914 8.6091 8.6091 8.9550 8.9550 9.6815 9.6815 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 0.9998 0.9998 0.2385 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3016 ( 8892 PWs) bands (ev): -70.1714 -70.1714 -70.1697 -70.1697 -39.9496 -39.9496 -39.9423 -39.9423 -38.7854 -38.7854 -38.7771 -38.7771 -38.6981 -38.6981 -38.6899 -38.6899 -32.6638 -32.6638 -13.9568 -13.9568 -13.5952 -13.5952 -13.5630 -13.5630 -2.2222 -2.2222 -2.0511 -2.0511 3.9214 3.9214 4.2072 4.2072 5.5837 5.5837 5.6458 5.6458 6.0176 6.0176 6.1634 6.1634 7.2624 7.2624 7.4476 7.4476 7.5648 7.5648 7.8366 7.8366 8.1130 8.1130 8.2515 8.2515 8.4842 8.4842 8.6600 8.6600 9.4496 9.4496 9.6779 9.6779 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 0.9999 0.9999 0.3181 0.3181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8939 PWs) bands (ev): -70.1745 -70.1745 -70.1718 -70.1718 -39.9497 -39.9497 -39.9423 -39.9423 -38.7856 -38.7856 -38.7771 -38.7771 -38.6982 -38.6982 -38.6900 -38.6900 -32.6638 -32.6638 -13.9564 -13.9564 -13.5933 -13.5933 -13.5655 -13.5655 -2.2630 -2.2630 -2.0262 -2.0262 4.3866 4.3866 4.6734 4.6734 5.0255 5.0255 5.6026 5.6026 5.7005 5.7005 5.8433 5.8433 7.1737 7.1737 7.3554 7.3554 7.6450 7.6450 7.9693 7.9693 8.0943 8.0943 8.1860 8.1860 8.5083 8.5083 8.6455 8.6455 8.7606 8.7606 9.7902 9.7902 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 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1508 ( 8912 PWs) bands (ev): -70.1733 -70.1733 -70.1700 -70.1700 -39.9496 -39.9496 -39.9423 -39.9423 -38.7855 -38.7855 -38.7771 -38.7771 -38.6982 -38.6982 -38.6899 -38.6899 -32.6638 -32.6638 -13.9564 -13.9564 -13.5932 -13.5932 -13.5655 -13.5655 -2.2378 -2.2378 -2.0469 -2.0469 4.2977 4.2977 4.3636 4.3636 5.2832 5.2832 5.5403 5.5403 5.8002 5.8002 6.0342 6.0342 7.2050 7.2050 7.3836 7.3836 7.6004 7.6004 7.8922 7.8922 8.0815 8.0815 8.2430 8.2430 8.4515 8.4515 8.7323 8.7323 9.0685 9.0685 9.6739 9.6739 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 0.4644 0.4644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3016 ( 8916 PWs) bands (ev): -70.1730 -70.1730 -70.1708 -70.1708 -39.9496 -39.9496 -39.9423 -39.9423 -38.7855 -38.7855 -38.7771 -38.7771 -38.6982 -38.6982 -38.6899 -38.6899 -32.6638 -32.6638 -13.9563 -13.9563 -13.5932 -13.5932 -13.5655 -13.5655 -2.2046 -2.2046 -2.0756 -2.0756 4.1913 4.1913 4.2214 4.2214 5.3318 5.3318 5.5439 5.5439 5.9290 5.9290 6.1853 6.1853 7.2317 7.2317 7.4305 7.4305 7.5081 7.5081 7.8740 7.8740 8.0568 8.0568 8.2544 8.2544 8.4488 8.4488 8.8835 8.8835 9.3121 9.3121 9.5423 9.5423 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 0.2731 0.2731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8914 PWs) bands (ev): -70.1727 -70.1727 -70.1711 -70.1711 -39.9475 -39.9475 -39.9445 -39.9445 -38.7839 -38.7839 -38.7792 -38.7792 -38.6961 -38.6961 -38.6917 -38.6917 -32.6634 -32.6634 -13.9585 -13.9585 -13.5964 -13.5964 -13.5666 -13.5666 -2.1181 -2.1181 -2.0501 -2.0501 4.4097 4.4097 4.5770 4.5770 5.0432 5.0432 5.4891 5.4891 5.6706 5.6706 5.7778 5.7778 7.1382 7.1382 7.3185 7.3185 7.7700 7.7700 7.9052 7.9052 8.0646 8.0646 8.1976 8.1976 8.3985 8.3985 8.5852 8.5852 8.6186 8.6186 9.7522 9.7522 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 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1508 ( 8917 PWs) bands (ev): -70.1727 -70.1727 -70.1713 -70.1713 -39.9476 -39.9476 -39.9445 -39.9445 -38.7839 -38.7839 -38.7792 -38.7792 -38.6961 -38.6961 -38.6917 -38.6917 -32.6634 -32.6634 -13.9585 -13.9585 -13.5964 -13.5964 -13.5666 -13.5666 -2.1175 -2.1175 -2.0444 -2.0444 4.2718 4.2718 4.4394 4.4394 5.0279 5.0279 5.4522 5.4522 5.8840 5.8840 5.9659 5.9659 7.1648 7.1648 7.3300 7.3300 7.6935 7.6935 7.8168 7.8168 8.0336 8.0336 8.2357 8.2357 8.3681 8.3681 8.7093 8.7093 8.9192 8.9192 9.6281 9.6281 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 0.5984 0.5984 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3016 ( 8912 PWs) bands (ev): -70.1719 -70.1719 -70.1717 -70.1717 -39.9476 -39.9476 -39.9445 -39.9445 -38.7839 -38.7839 -38.7792 -38.7792 -38.6961 -38.6961 -38.6917 -38.6917 -32.6634 -32.6634 -13.9585 -13.9585 -13.5964 -13.5964 -13.5666 -13.5666 -2.1166 -2.1166 -2.0388 -2.0388 4.1665 4.1665 4.3062 4.3062 5.0768 5.0768 5.3840 5.3840 6.0431 6.0431 6.1382 6.1382 7.1939 7.1939 7.3413 7.3413 7.6190 7.6190 7.7577 7.7577 8.0035 8.0035 8.2440 8.2440 8.3732 8.3732 8.8712 8.8712 9.2349 9.2349 9.5145 9.5145 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 0.4472 0.4472 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1508 ( 8930 PWs) bands (ev): -70.1730 -70.1730 -70.1717 -70.1717 -39.9558 -39.9558 -39.9351 -39.9351 -38.7910 -38.7910 -38.7680 -38.7680 -38.7065 -38.7065 -38.6839 -38.6839 -32.6668 -32.6668 -13.9386 -13.9386 -13.5666 -13.5666 -13.5570 -13.5570 -2.8841 -2.8841 -2.3069 -2.3069 4.1836 4.1836 5.2853 5.2853 5.6714 5.6714 5.7311 5.7311 5.9375 5.9375 5.9948 5.9948 7.4059 7.4059 7.4460 7.4460 8.0773 8.0773 8.2281 8.2281 8.3251 8.3251 8.9866 8.9866 9.4294 9.4294 9.4986 9.4986 9.8474 9.8474 10.1887 10.1887 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 0.7219 0.7219 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1508 ( 8925 PWs) bands (ev): -70.1741 -70.1741 -70.1701 -70.1701 -39.9539 -39.9539 -39.9374 -39.9374 -38.7893 -38.7893 -38.7713 -38.7713 -38.7036 -38.7036 -38.6858 -38.6858 -32.6656 -32.6656 -13.9459 -13.9459 -13.5769 -13.5769 -13.5615 -13.5615 -2.6560 -2.6560 -2.1776 -2.1776 4.2314 4.2314 4.7803 4.7803 5.4826 5.4826 5.8293 5.8293 5.9179 5.9179 6.0033 6.0033 7.3392 7.3392 7.3896 7.3896 7.8983 7.8983 8.1352 8.1352 8.1948 8.1948 8.5541 8.5541 8.9200 8.9200 9.1240 9.1240 9.9118 9.9118 10.0112 10.0112 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 0.9996 0.9996 0.9678 0.9678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1508 ( 8904 PWs) bands (ev): -70.1729 -70.1729 -70.1694 -70.1694 -39.9513 -39.9513 -39.9404 -39.9404 -38.7869 -38.7869 -38.7751 -38.7751 -38.7001 -38.7001 -38.6884 -38.6884 -32.6643 -32.6643 -13.9537 -13.9537 -13.5911 -13.5911 -13.5612 -13.5612 -2.3914 -2.3914 -2.0521 -2.0521 4.0370 4.0370 4.3353 4.3353 5.5757 5.5757 5.8086 5.8086 5.9295 5.9295 6.0877 6.0877 7.3067 7.3067 7.3799 7.3799 7.7782 7.7782 7.9635 7.9635 8.0867 8.0867 8.3219 8.3219 8.5833 8.5833 8.6898 8.6898 9.4785 9.4785 9.8870 9.8870 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1508 ( 8918 PWs) bands (ev): -70.1731 -70.1731 -70.1705 -70.1705 -39.9522 -39.9522 -39.9394 -39.9394 -38.7878 -38.7878 -38.7738 -38.7738 -38.7012 -38.7012 -38.6874 -38.6874 -32.6647 -32.6647 -13.9512 -13.9512 -13.5855 -13.5855 -13.5630 -13.5630 -2.4680 -2.4680 -2.0977 -2.0977 4.2440 4.2440 4.4861 4.4861 5.5102 5.5102 5.7229 5.7229 5.8310 5.8310 6.0519 6.0519 7.2599 7.2599 7.4376 7.4376 7.7128 7.7128 8.0361 8.0361 8.1054 8.1054 8.3866 8.3866 8.6438 8.6438 8.8919 8.8919 9.4638 9.4638 9.8631 9.8631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1508 ( 8909 PWs) bands (ev): -70.1730 -70.1730 -70.1700 -70.1700 -39.9496 -39.9496 -39.9423 -39.9423 -38.7854 -38.7854 -38.7772 -38.7772 -38.6981 -38.6981 -38.6900 -38.6900 -32.6638 -32.6638 -13.9568 -13.9568 -13.5953 -13.5953 -13.5630 -13.5630 -2.2493 -2.2493 -2.0285 -2.0285 4.0200 4.0200 4.3083 4.3083 5.5240 5.5240 5.7081 5.7081 5.8481 5.8481 6.0539 6.0539 7.2449 7.2449 7.4144 7.4144 7.6225 7.6225 7.8620 7.8620 8.1237 8.1237 8.2281 8.2281 8.4546 8.4546 8.5947 8.5947 9.1514 9.1514 9.7467 9.7467 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 0.9998 0.9998 0.7229 0.7229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2411 ev ! total energy = -525.70112822 Ry Harris-Foulkes estimate = -525.70112822 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.24150261 Ry hartree contribution = 184.84715159 Ry xc contribution = -80.26309694 Ry ewald contribution = -286.04296484 Ry smearing contrib. (-TS) = -0.00071542 Ry convergence has been achieved in 13 iterations Writing output data file CaxMnAsx2.save init_run : 2.42s CPU 2.54s WALL ( 1 calls) electrons : 101.68s CPU 102.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.26s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 89.09s CPU 90.17s WALL ( 13 calls) sum_band : 11.78s CPU 11.91s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.05s CPU 0.06s WALL ( 14 calls) newd : 0.72s CPU 0.75s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.35s WALL ( 945 calls) cegterg : 85.21s CPU 86.01s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.63s WALL ( 455 calls) addusdens : 0.40s CPU 0.41s WALL ( 13 calls) Called by *egterg: h_psi : 57.96s CPU 58.51s WALL ( 2192 calls) s_psi : 1.92s CPU 1.87s WALL ( 2192 calls) g_psi : 0.18s CPU 0.16s WALL ( 1702 calls) cdiaghg : 15.84s CPU 16.09s WALL ( 2157 calls) cegterg:over : 3.32s CPU 3.36s WALL ( 1702 calls) cegterg:upda : 3.55s CPU 3.63s WALL ( 1702 calls) cegterg:last : 1.05s CPU 1.07s WALL ( 455 calls) cdiaghg:chol : 0.93s CPU 0.95s WALL ( 2157 calls) cdiaghg:inve : 0.52s CPU 0.59s WALL ( 2157 calls) cdiaghg:para : 1.03s CPU 1.02s WALL ( 4314 calls) Called by h_psi: h_psi:vloc : 52.10s CPU 52.64s WALL ( 2192 calls) h_psi:vnl : 5.64s CPU 5.63s WALL ( 2192 calls) add_vuspsi : 2.68s CPU 2.74s WALL ( 2192 calls) General routines calbec : 3.84s CPU 3.81s WALL ( 2647 calls) fft : 0.10s CPU 0.10s WALL ( 262 calls) fftw : 58.42s CPU 58.90s WALL ( 368436 calls) Parallel routines fft_scatter : 19.33s CPU 19.55s WALL ( 368698 calls) PWSCF : 1m48.40s CPU 1m51.24s WALL This run was terminated on: 19:38:30 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=