Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:44 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 36 36 10 1796 1796 268 Max 38 38 11 1799 1799 277 Sum 1333 1333 367 64681 64681 9765 bravais-lattice index = 14 lattice parameter (alat) = 7.7403 a.u. unit-cell volume = 671.4455 (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)= 7.740318 celldm(2)= 1.000000 celldm(3)= 1.671875 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 1.671875 ) 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 0.598131 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 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 0.1495327), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2990654), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1495327), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2990654), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1495327), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2990654), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1495327), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2990654), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1495327), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2990654), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1495327), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2990654), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1495327), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2990654), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1495327), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2990654), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1495327), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2990654), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1495327), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2990654), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1495327), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1495327), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1495327), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1495327), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1495327), 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: 64681 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 472, 60) NL pseudopotentials 0.61 Mb ( 236, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1797) G-vector shells 0.01 Mb ( 861) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 472, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.31 Mb ( 170, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 49.99379, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 14.0 secs total energy = -512.16144222 Ry Harris-Foulkes estimate = -513.17154502 Ry estimated scf accuracy < 1.24424265 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.1 total cpu time spent up to now is 24.0 secs total energy = -510.18975910 Ry Harris-Foulkes estimate = -516.54433974 Ry estimated scf accuracy < 33.29383402 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.5 total cpu time spent up to now is 33.3 secs total energy = -512.89020341 Ry Harris-Foulkes estimate = -513.03314631 Ry estimated scf accuracy < 0.63928126 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.4 total cpu time spent up to now is 39.7 secs total energy = -512.96032067 Ry Harris-Foulkes estimate = -512.97091886 Ry estimated scf accuracy < 0.02867356 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 4.8 total cpu time spent up to now is 48.5 secs total energy = -512.96883413 Ry Harris-Foulkes estimate = -512.97041603 Ry estimated scf accuracy < 0.00682850 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.2 total cpu time spent up to now is 54.5 secs total energy = -512.96908304 Ry Harris-Foulkes estimate = -512.96930487 Ry estimated scf accuracy < 0.00092384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 4.7 total cpu time spent up to now is 63.9 secs total energy = -512.96937316 Ry Harris-Foulkes estimate = -512.96946150 Ry estimated scf accuracy < 0.00024849 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 3.9 total cpu time spent up to now is 70.9 secs total energy = -512.96941958 Ry Harris-Foulkes estimate = -512.96942460 Ry estimated scf accuracy < 0.00002098 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 3.7 total cpu time spent up to now is 77.9 secs total energy = -512.96942191 Ry Harris-Foulkes estimate = -512.96942311 Ry estimated scf accuracy < 0.00000461 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 3.8 total cpu time spent up to now is 84.7 secs total energy = -512.96942244 Ry Harris-Foulkes estimate = -512.96942254 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 4.7 total cpu time spent up to now is 93.8 secs total energy = -512.96942259 Ry Harris-Foulkes estimate = -512.96942260 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 4.4 total cpu time spent up to now is 101.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8113 PWs) bands (ev): -69.6561 -69.6561 -69.6467 -69.6467 -39.4359 -39.4359 -39.4051 -39.4051 -38.2761 -38.2761 -38.2425 -38.2425 -38.1778 -38.1778 -38.1437 -38.1437 -31.7707 -31.7707 -13.0416 -13.0416 -12.6750 -12.6750 -12.6535 -12.6535 -2.1826 -2.1826 -1.1451 -1.1451 4.3243 4.3243 6.0732 6.0732 6.0749 6.0749 6.1669 6.1669 6.1670 6.1670 6.2461 6.2461 7.8263 7.8263 7.8618 7.8618 8.7688 8.7688 8.9319 8.9319 8.9377 8.9377 10.2169 10.2169 10.2534 10.2534 10.8275 10.8275 11.1207 11.1207 11.1330 11.1330 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 0.9760 0.9760 0.0003 0.0003 0.0002 0.0002 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 0.1495 ( 8023 PWs) bands (ev): -69.6514 -69.6514 -69.6407 -69.6407 -39.4358 -39.4358 -39.4051 -39.4051 -38.2759 -38.2759 -38.2424 -38.2424 -38.1776 -38.1776 -38.1435 -38.1435 -31.7706 -31.7706 -13.0417 -13.0417 -12.6751 -12.6751 -12.6535 -12.6535 -2.0637 -2.0637 -1.3151 -1.3151 4.5698 4.5698 5.9664 5.9664 5.9674 5.9674 6.0448 6.0448 6.2857 6.2857 6.2888 6.2888 7.9112 7.9112 7.9491 7.9491 8.7862 8.7862 8.8860 8.8860 8.8894 8.8894 10.1963 10.1963 10.2138 10.2138 10.3011 10.3011 10.9774 10.9774 10.9863 10.9863 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 0.9189 0.9189 0.0073 0.0073 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2991 ( 7980 PWs) bands (ev): -69.6502 -69.6502 -69.6366 -69.6366 -39.4357 -39.4357 -39.4051 -39.4051 -38.2758 -38.2758 -38.2424 -38.2424 -38.1775 -38.1775 -38.1435 -38.1435 -31.7706 -31.7706 -13.0418 -13.0418 -12.6753 -12.6753 -12.6535 -12.6535 -1.8396 -1.8396 -1.5883 -1.5883 4.9317 4.9317 5.7120 5.7120 5.9089 5.9089 5.9107 5.9107 6.3502 6.3502 6.3547 6.3547 7.9936 7.9936 8.0351 8.0351 8.8022 8.8022 8.8301 8.8301 8.8309 8.8309 10.0836 10.0836 10.1544 10.1544 10.1565 10.1565 10.8671 10.8671 10.8972 10.8972 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 0.7769 0.7769 0.3101 0.3101 0.2970 0.2970 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 ( 8101 PWs) bands (ev): -69.6570 -69.6570 -69.6445 -69.6445 -39.4349 -39.4349 -39.4064 -39.4064 -38.2753 -38.2753 -38.2444 -38.2444 -38.1761 -38.1761 -38.1446 -38.1446 -31.7698 -31.7698 -13.0455 -13.0455 -12.6767 -12.6767 -12.6611 -12.6611 -2.0670 -2.0670 -1.1048 -1.1048 4.4636 4.4636 5.8498 5.8498 5.9371 5.9371 6.0924 6.0924 6.2289 6.2289 6.2923 6.2923 7.8113 7.8113 7.8512 7.8512 8.6250 8.6250 8.8901 8.8901 8.9192 8.9192 9.6812 9.6812 10.1427 10.1427 10.3276 10.3276 10.8225 10.8225 11.0148 11.0148 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 0.0054 0.0054 0.0006 0.0006 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 0.1495 ( 8090 PWs) bands (ev): -69.6552 -69.6552 -69.6450 -69.6450 -39.4350 -39.4350 -39.4064 -39.4064 -38.2753 -38.2753 -38.2444 -38.2444 -38.1761 -38.1761 -38.1445 -38.1445 -31.7698 -31.7698 -13.0456 -13.0456 -12.6768 -12.6768 -12.6611 -12.6611 -1.9551 -1.9551 -1.2594 -1.2594 4.6613 4.6613 5.6506 5.6506 5.9828 5.9828 5.9977 5.9977 6.2889 6.2889 6.3507 6.3507 7.8638 7.8638 7.9132 7.9132 8.5904 8.5904 8.8637 8.8637 8.8835 8.8835 9.7336 9.7336 10.1584 10.1584 10.3430 10.3430 10.5560 10.5560 10.5614 10.5614 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 0.0367 0.0367 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2991 ( 8058 PWs) bands (ev): -69.6542 -69.6542 -69.6423 -69.6423 -39.4349 -39.4349 -39.4063 -39.4063 -38.2753 -38.2753 -38.2444 -38.2444 -38.1759 -38.1759 -38.1444 -38.1444 -31.7698 -31.7698 -13.0457 -13.0457 -12.6769 -12.6769 -12.6611 -12.6611 -1.7569 -1.7569 -1.4972 -1.4972 4.9483 4.9483 5.3467 5.3467 5.9573 5.9573 6.1415 6.1415 6.2162 6.2162 6.3738 6.3738 7.9242 7.9242 7.9633 7.9633 8.6329 8.6329 8.8036 8.8036 8.8778 8.8778 9.8625 9.8625 10.0546 10.0546 10.1718 10.1718 10.3514 10.3514 10.5987 10.5987 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 0.7592 0.7592 0.0133 0.0133 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 ( 8105 PWs) bands (ev): -69.6535 -69.6535 -69.6485 -69.6485 -39.4325 -39.4325 -39.4096 -39.4096 -38.2734 -38.2734 -38.2489 -38.2489 -38.1719 -38.1719 -38.1469 -38.1469 -31.7678 -31.7678 -13.0559 -13.0559 -12.6899 -12.6899 -12.6689 -12.6689 -1.7573 -1.7573 -1.0113 -1.0113 4.7954 4.7954 5.3164 5.3164 5.5442 5.5442 6.1410 6.1410 6.2653 6.2653 6.3822 6.3822 7.7699 7.7699 7.8567 7.8567 8.3440 8.3440 8.7412 8.7412 8.7756 8.7756 9.1657 9.1657 9.6268 9.6268 9.8518 9.8518 10.3440 10.3440 10.4635 10.4635 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 0.9968 0.9968 0.9611 0.9611 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 0.1495 ( 8096 PWs) bands (ev): -69.6538 -69.6538 -69.6472 -69.6472 -39.4325 -39.4325 -39.4096 -39.4096 -38.2734 -38.2734 -38.2490 -38.2490 -38.1718 -38.1718 -38.1469 -38.1469 -31.7678 -31.7678 -13.0559 -13.0559 -12.6900 -12.6900 -12.6690 -12.6690 -1.6602 -1.6602 -1.1329 -1.1329 4.8445 4.8445 5.1437 5.1437 5.6898 5.6898 6.0745 6.0745 6.3385 6.3385 6.4650 6.4650 7.7738 7.7738 7.8787 7.8787 8.3006 8.3006 8.7370 8.7370 8.7732 8.7732 9.3158 9.3158 9.6756 9.6756 9.9035 9.9035 10.1058 10.1058 10.2401 10.2401 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 0.9976 0.9976 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2991 ( 8146 PWs) bands (ev): -69.6567 -69.6567 -69.6503 -69.6503 -39.4325 -39.4325 -39.4097 -39.4097 -38.2735 -38.2735 -38.2490 -38.2490 -38.1719 -38.1719 -38.1470 -38.1470 -31.7678 -31.7678 -13.0559 -13.0559 -12.6900 -12.6900 -12.6691 -12.6691 -1.5403 -1.5403 -1.2661 -1.2661 4.7970 4.7970 4.9418 4.9418 6.0164 6.0164 6.0854 6.0854 6.3075 6.3075 6.4346 6.4346 7.7853 7.7853 7.8464 7.8464 8.4488 8.4488 8.7098 8.7098 8.7368 8.7368 9.3573 9.3573 9.6231 9.6231 9.8209 9.8209 10.1659 10.1659 10.4680 10.4680 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 0.9997 0.9997 0.9977 0.9977 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 ( 8117 PWs) bands (ev): -69.6533 -69.6533 -69.6501 -69.6501 -39.4290 -39.4290 -39.4139 -39.4139 -38.2704 -38.2704 -38.2544 -38.2544 -38.1669 -38.1669 -38.1504 -38.1504 -31.7658 -31.7658 -13.0676 -13.0676 -12.7090 -12.7090 -12.6693 -12.6693 -1.3715 -1.3715 -0.9458 -0.9458 4.6734 4.6734 4.9242 4.9242 5.6018 5.6018 6.1715 6.1715 6.2069 6.2069 6.5344 6.5344 7.7533 7.7533 7.8386 7.8386 8.1441 8.1441 8.5851 8.5851 8.6625 8.6625 8.8457 8.8457 9.2402 9.2402 9.3215 9.3215 9.6432 9.6432 10.3720 10.3720 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 0.1246 0.1246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1495 ( 8114 PWs) bands (ev): -69.6532 -69.6532 -69.6498 -69.6498 -39.4290 -39.4290 -39.4139 -39.4139 -38.2704 -38.2704 -38.2543 -38.2543 -38.1669 -38.1669 -38.1504 -38.1504 -31.7658 -31.7658 -13.0676 -13.0676 -12.7090 -12.7090 -12.6693 -12.6693 -1.2985 -1.2985 -1.0233 -1.0233 4.5372 4.5372 4.8876 4.8876 5.6771 5.6771 6.1933 6.1933 6.3494 6.3494 6.5547 6.5547 7.7355 7.7355 7.8824 7.8824 8.0454 8.0454 8.5109 8.5109 8.7042 8.7042 9.0643 9.0643 9.2739 9.2739 9.3258 9.3258 9.5637 9.5637 10.3618 10.3618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2991 ( 8128 PWs) bands (ev): -69.6546 -69.6546 -69.6502 -69.6502 -39.4290 -39.4290 -39.4139 -39.4139 -38.2705 -38.2705 -38.2544 -38.2544 -38.1669 -38.1669 -38.1505 -38.1505 -31.7658 -31.7658 -13.0676 -13.0676 -12.7089 -12.7089 -12.6694 -12.6694 -1.2942 -1.2942 -1.0150 -1.0150 4.3903 4.3903 4.6754 4.6754 6.0031 6.0031 6.2430 6.2430 6.3857 6.3857 6.4901 6.4901 7.7308 7.7308 7.8364 7.8364 8.2231 8.2231 8.5102 8.5102 8.6686 8.6686 9.0996 9.0996 9.1682 9.1682 9.2681 9.2681 10.1323 10.1323 10.5669 10.5669 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 = 0.0000-0.5774 0.0000 ( 8100 PWs) bands (ev): -69.6518 -69.6518 -69.6497 -69.6497 -39.4267 -39.4267 -39.4165 -39.4165 -38.2684 -38.2684 -38.2573 -38.2573 -38.1640 -38.1640 -38.1526 -38.1526 -31.7649 -31.7649 -13.0728 -13.0728 -12.7168 -12.7168 -12.6690 -12.6690 -1.1362 -1.1362 -0.9756 -0.9756 4.4115 4.4115 4.8372 4.8372 5.8940 5.8940 6.0275 6.0275 6.2382 6.2382 6.5951 6.5951 7.7654 7.7654 7.7946 7.7946 8.1431 8.1431 8.5394 8.5394 8.7425 8.7425 8.8360 8.8360 8.8607 8.8607 8.9581 8.9581 9.4783 9.4783 10.3691 10.3691 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 0.9964 0.9964 0.2253 0.2253 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1495 ( 8122 PWs) bands (ev): -69.6532 -69.6532 -69.6507 -69.6507 -39.4267 -39.4267 -39.4165 -39.4165 -38.2685 -38.2685 -38.2573 -38.2573 -38.1641 -38.1641 -38.1527 -38.1527 -31.7650 -31.7650 -13.0728 -13.0728 -12.7168 -12.7168 -12.6690 -12.6690 -1.1624 -1.1624 -0.9360 -0.9360 4.2949 4.2949 4.6891 4.6891 5.9085 5.9085 6.2701 6.2701 6.2901 6.2901 6.5558 6.5558 7.7474 7.7474 7.8531 7.8531 8.1280 8.1280 8.3872 8.3872 8.7833 8.7833 8.8913 8.8913 8.9104 8.9104 9.0352 9.0352 9.6925 9.6925 10.4804 10.4804 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 0.9334 0.9334 0.0050 0.0050 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2991 ( 8096 PWs) bands (ev): -69.6516 -69.6516 -69.6492 -69.6492 -39.4267 -39.4267 -39.4165 -39.4165 -38.2684 -38.2684 -38.2573 -38.2573 -38.1640 -38.1640 -38.1526 -38.1526 -31.7649 -31.7649 -13.0728 -13.0728 -12.7168 -12.7168 -12.6690 -12.6690 -1.1814 -1.1814 -0.9033 -0.9033 4.1976 4.1976 4.5550 4.5550 6.0134 6.0134 6.3205 6.3205 6.4195 6.4195 6.5051 6.5051 7.7368 7.7368 7.8864 7.8864 8.1851 8.1851 8.3243 8.3243 8.7596 8.7596 8.8774 8.8774 8.9195 8.9195 9.1548 9.1548 10.1207 10.1207 10.6142 10.6142 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 0.9876 0.9876 0.0137 0.0137 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8113 PWs) bands (ev): -69.6545 -69.6545 -69.6483 -69.6483 -39.4333 -39.4333 -39.4086 -39.4086 -38.2740 -38.2740 -38.2476 -38.2476 -38.1732 -38.1732 -38.1462 -38.1462 -31.7684 -31.7684 -13.0527 -13.0527 -12.6840 -12.6840 -12.6690 -12.6690 -1.8540 -1.8540 -1.0372 -1.0372 4.7061 4.7061 5.5164 5.5164 5.6348 5.6348 6.1350 6.1350 6.2596 6.2596 6.2982 6.2982 7.7478 7.7478 7.8836 7.8836 8.4026 8.4026 8.7893 8.7893 8.8288 8.8288 9.2838 9.2838 9.7764 9.7764 9.9337 9.9337 10.2951 10.2951 10.8444 10.8444 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 0.9001 0.9001 0.3313 0.3313 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 0.1495 ( 8104 PWs) bands (ev): -69.6551 -69.6551 -69.6469 -69.6469 -39.4333 -39.4333 -39.4086 -39.4086 -38.2740 -38.2740 -38.2476 -38.2476 -38.1731 -38.1731 -38.1462 -38.1462 -31.7684 -31.7684 -13.0527 -13.0527 -12.6840 -12.6840 -12.6690 -12.6690 -1.7617 -1.7617 -1.1554 -1.1554 4.7480 4.7480 5.3062 5.3062 5.8546 5.8546 6.0605 6.0605 6.2990 6.2990 6.3582 6.3582 7.7788 7.7788 7.8997 7.8997 8.4198 8.4198 8.7572 8.7572 8.8138 8.8138 9.3648 9.3648 9.7343 9.7343 9.9904 9.9904 10.3155 10.3155 10.6119 10.6119 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 0.9896 0.9896 0.5991 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2991 ( 8104 PWs) bands (ev): -69.6550 -69.6550 -69.6472 -69.6472 -39.4333 -39.4333 -39.4086 -39.4086 -38.2741 -38.2741 -38.2476 -38.2476 -38.1731 -38.1731 -38.1462 -38.1462 -31.7684 -31.7684 -13.0527 -13.0527 -12.6840 -12.6840 -12.6691 -12.6691 -1.6057 -1.6057 -1.3370 -1.3370 4.9094 4.9094 5.0239 5.0239 6.0111 6.0111 6.0935 6.0935 6.2327 6.2327 6.4286 6.4286 7.8118 7.8118 7.8907 7.8907 8.5013 8.5013 8.7419 8.7419 8.7900 8.7900 9.4992 9.4992 9.6758 9.6758 10.1051 10.1051 10.1639 10.1639 10.3283 10.3283 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 0.9966 0.9966 0.8955 0.8955 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 ( 8115 PWs) bands (ev): -69.6533 -69.6533 -69.6497 -69.6497 -39.4302 -39.4302 -39.4125 -39.4125 -38.2715 -38.2715 -38.2526 -38.2526 -38.1685 -38.1685 -38.1492 -38.1492 -31.7664 -31.7664 -13.0636 -13.0636 -12.7014 -12.7014 -12.6718 -12.6718 -1.5041 -1.5041 -0.9527 -0.9527 4.8817 4.8817 5.1191 5.1191 5.4212 5.4212 6.1278 6.1278 6.2328 6.2328 6.3557 6.3557 7.6783 7.6783 7.9495 7.9495 8.0971 8.0971 8.6350 8.6350 8.6782 8.6782 8.9360 8.9360 9.3803 9.3803 9.5311 9.5311 9.7448 9.7448 10.5519 10.5519 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1495 ( 8127 PWs) bands (ev): -69.6548 -69.6548 -69.6498 -69.6498 -39.4302 -39.4302 -39.4125 -39.4125 -38.2715 -38.2715 -38.2526 -38.2526 -38.1685 -38.1685 -38.1493 -38.1493 -31.7664 -31.7664 -13.0636 -13.0636 -12.7014 -12.7014 -12.6719 -12.6719 -1.4311 -1.4311 -1.0346 -1.0346 4.7665 4.7665 4.9427 4.9427 5.6945 5.6945 6.0631 6.0631 6.3206 6.3206 6.4428 6.4428 7.6862 7.6862 7.9316 7.9316 8.0981 8.0981 8.5738 8.5738 8.6782 8.6782 9.0626 9.0626 9.3212 9.3212 9.5873 9.5873 9.8197 9.8197 10.3969 10.3969 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 0.3608-0.2991 ( 8108 PWs) bands (ev): -69.6538 -69.6538 -69.6487 -69.6487 -39.4302 -39.4302 -39.4125 -39.4125 -38.2715 -38.2715 -38.2526 -38.2526 -38.1685 -38.1685 -38.1492 -38.1492 -31.7664 -31.7664 -13.0636 -13.0636 -12.7014 -12.7014 -12.6719 -12.6719 -1.3643 -1.3643 -1.1009 -1.1009 4.6346 4.6346 4.7702 4.7702 6.0294 6.0294 6.0710 6.0710 6.2521 6.2521 6.5136 6.5136 7.7120 7.7120 7.8760 7.8760 8.2387 8.2387 8.5790 8.5790 8.6619 8.6619 9.1501 9.1501 9.1967 9.1967 9.6426 9.6426 10.1191 10.1191 10.3920 10.3920 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 ( 8125 PWs) bands (ev): -69.6534 -69.6534 -69.6510 -69.6510 -39.4267 -39.4267 -39.4165 -39.4165 -38.2686 -38.2686 -38.2572 -38.2572 -38.1641 -38.1641 -38.1526 -38.1526 -31.7650 -31.7650 -13.0719 -13.0719 -12.7146 -12.7146 -12.6722 -12.6722 -1.1746 -1.1746 -0.9404 -0.9404 4.5813 4.5813 4.9077 4.9077 5.7315 5.7315 6.0623 6.0623 6.1638 6.1638 6.4084 6.4084 7.6501 7.6501 7.8197 7.8197 8.1156 8.1156 8.5137 8.5137 8.6700 8.6700 8.7262 8.7262 9.1201 9.1201 9.1687 9.1687 9.3689 9.3689 10.4432 10.4432 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1495 ( 8124 PWs) bands (ev): -69.6535 -69.6535 -69.6507 -69.6507 -39.4267 -39.4267 -39.4165 -39.4165 -38.2686 -38.2686 -38.2572 -38.2572 -38.1641 -38.1641 -38.1526 -38.1526 -31.7650 -31.7650 -13.0719 -13.0719 -12.7146 -12.7146 -12.6722 -12.6722 -1.1429 -1.1429 -0.9664 -0.9664 4.4649 4.4649 4.8125 4.8125 5.7498 5.7498 6.0771 6.0771 6.3588 6.3588 6.4401 6.4401 7.6693 7.6693 7.8653 7.8653 8.0336 8.0336 8.4113 8.4113 8.6681 8.6681 8.8259 8.8259 9.0960 9.0960 9.2175 9.2175 9.6108 9.6108 10.4067 10.4067 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 0.3799 0.3799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2991 ( 8130 PWs) bands (ev): -69.6535 -69.6535 -69.6514 -69.6514 -39.4268 -39.4268 -39.4165 -39.4165 -38.2686 -38.2686 -38.2572 -38.2572 -38.1642 -38.1642 -38.1526 -38.1526 -31.7650 -31.7650 -13.0719 -13.0719 -12.7145 -12.7145 -12.6722 -12.6722 -1.1670 -1.1670 -0.9287 -0.9287 4.3564 4.3564 4.6358 4.6358 5.9746 5.9746 6.0268 6.0268 6.3966 6.3966 6.5136 6.5136 7.6922 7.6922 7.9073 7.9073 8.0283 8.0283 8.3767 8.3767 8.6467 8.6467 8.8189 8.8189 9.0807 9.0807 9.2692 9.2692 10.1034 10.1034 10.4249 10.4249 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 0.5062 0.5062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8121 PWs) bands (ev): -69.6531 -69.6531 -69.6506 -69.6506 -39.4267 -39.4267 -39.4165 -39.4165 -38.2687 -38.2687 -38.2570 -38.2570 -38.1642 -38.1642 -38.1525 -38.1525 -31.7650 -31.7650 -13.0711 -13.0711 -12.7119 -12.7119 -12.6758 -12.6758 -1.2038 -1.2038 -0.9144 -0.9144 4.7964 4.7964 5.0807 5.0807 5.4467 5.4467 5.9833 5.9833 6.1701 6.1701 6.2276 6.2276 7.5958 7.5958 7.7905 7.7905 8.1529 8.1529 8.5011 8.5011 8.6277 8.6277 8.7670 8.7670 9.1419 9.1419 9.2981 9.2981 9.3859 9.3859 10.5176 10.5176 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 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1495 ( 8121 PWs) bands (ev): -69.6532 -69.6532 -69.6505 -69.6505 -39.4267 -39.4267 -39.4165 -39.4165 -38.2687 -38.2687 -38.2570 -38.2570 -38.1642 -38.1642 -38.1526 -38.1526 -31.7650 -31.7650 -13.0711 -13.0711 -12.7119 -12.7119 -12.6758 -12.6758 -1.1790 -1.1790 -0.9333 -0.9333 4.7257 4.7257 4.7911 4.7911 5.6922 5.6922 5.9318 5.9318 6.2065 6.2065 6.4055 6.4055 7.6272 7.6272 7.8142 7.8142 8.0943 8.0943 8.4357 8.4357 8.6076 8.6076 8.8268 8.8268 9.0577 9.0577 9.3790 9.3790 9.7180 9.7180 10.4157 10.4157 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 0.3650 0.3650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2991 ( 8102 PWs) bands (ev): -69.6519 -69.6519 -69.6496 -69.6496 -39.4267 -39.4267 -39.4165 -39.4165 -38.2687 -38.2687 -38.2570 -38.2570 -38.1642 -38.1642 -38.1525 -38.1525 -31.7649 -31.7649 -13.0711 -13.0711 -12.7119 -12.7119 -12.6758 -12.6758 -1.1488 -1.1488 -0.9574 -0.9574 4.6271 4.6271 4.6619 4.6619 5.7626 5.7626 5.9246 5.9246 6.2874 6.2874 6.5390 6.5390 7.6630 7.6630 7.8617 7.8617 7.9996 7.9996 8.4338 8.4338 8.5793 8.5793 8.8451 8.8451 9.0520 9.0520 9.5239 9.5239 9.9830 9.9830 10.3184 10.3184 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 0.1295 0.1295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8125 PWs) bands (ev): -69.6527 -69.6527 -69.6514 -69.6514 -39.4239 -39.4239 -39.4196 -39.4196 -38.2667 -38.2667 -38.2597 -38.2597 -38.1614 -38.1614 -38.1549 -38.1549 -31.7644 -31.7644 -13.0741 -13.0741 -12.7164 -12.7164 -12.6774 -12.6774 -1.0254 -1.0254 -0.9429 -0.9429 4.8296 4.8296 4.9791 4.9791 5.4535 5.4535 5.8854 5.8854 6.1255 6.1255 6.2004 6.2004 7.5395 7.5395 7.7349 7.7349 8.2908 8.2908 8.4321 8.4321 8.5721 8.5721 8.7655 8.7655 9.0106 9.0106 9.2197 9.2197 9.2565 9.2565 10.4765 10.4765 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 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1495 ( 8113 PWs) bands (ev): -69.6523 -69.6523 -69.6504 -69.6504 -39.4238 -39.4238 -39.4196 -39.4196 -38.2667 -38.2667 -38.2597 -38.2597 -38.1614 -38.1614 -38.1549 -38.1549 -31.7644 -31.7644 -13.0741 -13.0741 -12.7164 -12.7164 -12.6774 -12.6774 -1.0283 -1.0283 -0.9320 -0.9320 4.7112 4.7112 4.8639 4.8639 5.4596 5.4596 5.8437 5.8437 6.2897 6.2897 6.3412 6.3412 7.5702 7.5702 7.7505 7.7505 8.2135 8.2135 8.3519 8.3519 8.5390 8.5390 8.8212 8.8212 8.9647 8.9647 9.3449 9.3449 9.5751 9.5751 10.3751 10.3751 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 0.4639 0.4639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2991 ( 8138 PWs) bands (ev): -69.6538 -69.6538 -69.6520 -69.6520 -39.4239 -39.4239 -39.4197 -39.4197 -38.2667 -38.2667 -38.2597 -38.2597 -38.1614 -38.1614 -38.1550 -38.1550 -31.7644 -31.7644 -13.0741 -13.0741 -12.7163 -12.7163 -12.6774 -12.6774 -1.0302 -1.0302 -0.9220 -0.9220 4.6181 4.6181 4.7489 4.7489 5.5157 5.5157 5.7724 5.7724 6.4032 6.4032 6.4812 6.4812 7.5976 7.5976 7.7590 7.7590 8.1364 8.1364 8.2930 8.2930 8.4999 8.4999 8.8252 8.8252 8.9614 8.9614 9.4988 9.4988 9.8873 9.8873 10.2721 10.2721 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 0.3922 0.3922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1495 ( 8090 PWs) bands (ev): -69.6553 -69.6553 -69.6450 -69.6450 -39.4350 -39.4350 -39.4063 -39.4063 -38.2753 -38.2753 -38.2444 -38.2444 -38.1761 -38.1761 -38.1445 -38.1445 -31.7698 -31.7698 -13.0456 -13.0456 -12.6768 -12.6768 -12.6611 -12.6611 -1.9588 -1.9588 -1.2538 -1.2538 4.6362 4.6362 5.6453 5.6453 6.0276 6.0276 6.0349 6.0349 6.2771 6.2771 6.2937 6.2937 7.8706 7.8706 7.9032 7.9032 8.6241 8.6241 8.8198 8.8198 8.9148 8.9148 9.6946 9.6946 10.1539 10.1539 10.2657 10.2657 10.5820 10.5820 10.8657 10.8657 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 0.4902 0.4902 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1495 ( 8096 PWs) bands (ev): -69.6540 -69.6540 -69.6471 -69.6471 -39.4325 -39.4325 -39.4096 -39.4096 -38.2734 -38.2734 -38.2490 -38.2490 -38.1718 -38.1718 -38.1469 -38.1469 -31.7678 -31.7678 -13.0559 -13.0559 -12.6899 -12.6899 -12.6690 -12.6690 -1.6874 -1.6874 -1.0943 -1.0943 4.6665 4.6665 5.1645 5.1645 5.8960 5.8960 6.1715 6.1715 6.2465 6.2465 6.3382 6.3382 7.8007 7.8007 7.8528 7.8528 8.4298 8.4298 8.7002 8.7002 8.7661 8.7661 9.1980 9.1980 9.6122 9.6122 9.8076 9.8076 10.6025 10.6025 10.7054 10.7054 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 0.9998 0.9998 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1495 ( 8114 PWs) bands (ev): -69.6526 -69.6526 -69.6503 -69.6503 -39.4290 -39.4290 -39.4139 -39.4139 -38.2705 -38.2705 -38.2543 -38.2543 -38.1669 -38.1669 -38.1504 -38.1504 -31.7658 -31.7658 -13.0676 -13.0676 -12.7090 -12.7090 -12.6693 -12.6693 -1.3670 -1.3670 -0.9374 -0.9374 4.4616 4.4616 4.7365 4.7365 6.0201 6.0201 6.1626 6.1626 6.2645 6.2645 6.4620 6.4620 7.7558 7.7558 7.8371 7.8371 8.2673 8.2673 8.5296 8.5296 8.6303 8.6303 8.9028 8.9028 9.2045 9.2045 9.3110 9.3110 10.1393 10.1393 10.5814 10.5814 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1495 ( 8127 PWs) bands (ev): -69.6550 -69.6550 -69.6496 -69.6496 -39.4302 -39.4302 -39.4125 -39.4125 -38.2715 -38.2715 -38.2526 -38.2526 -38.1685 -38.1685 -38.1493 -38.1493 -31.7664 -31.7664 -13.0636 -13.0636 -12.7014 -12.7014 -12.6719 -12.6719 -1.4610 -1.4610 -0.9952 -0.9952 4.6735 4.6735 4.8876 4.8876 5.9357 5.9357 6.0914 6.0914 6.1813 6.1813 6.4064 6.4064 7.6967 7.6967 7.9063 7.9063 8.2036 8.2036 8.5876 8.5876 8.6599 8.6599 8.9850 8.9850 9.2791 9.2791 9.5569 9.5569 10.1250 10.1250 10.5926 10.5926 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 0.5052-0.1495 ( 8124 PWs) bands (ev): -69.6536 -69.6536 -69.6506 -69.6506 -39.4267 -39.4267 -39.4165 -39.4165 -38.2686 -38.2686 -38.2572 -38.2572 -38.1641 -38.1641 -38.1526 -38.1526 -31.7650 -31.7650 -13.0719 -13.0719 -12.7146 -12.7146 -12.6722 -12.6722 -1.1926 -1.1926 -0.9087 -0.9087 4.4475 4.4475 4.7194 4.7194 5.9268 5.9268 6.0892 6.0892 6.2482 6.2482 6.4333 6.4333 7.6766 7.6766 7.8673 7.8673 8.1011 8.1011 8.4052 8.4052 8.6566 8.6566 8.7972 8.7972 9.0557 9.0557 9.2105 9.2105 9.8090 9.8090 10.4725 10.4725 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 0.8347 0.8347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8192 ev ! total energy = -512.96942259 Ry Harris-Foulkes estimate = -512.96942259 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.01666928 Ry hartree contribution = 180.20361025 Ry xc contribution = -65.98285419 Ry ewald contribution = -294.17285548 Ry smearing contrib. (-TS) = -0.00065389 Ry convergence has been achieved in 12 iterations Writing output data file CaxMnPx2.save init_run : 2.67s CPU 3.08s WALL ( 1 calls) electrons : 94.50s CPU 96.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.53s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 81.64s CPU 83.49s WALL ( 12 calls) sum_band : 11.72s CPU 11.84s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.08s CPU 1.11s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.38s WALL ( 875 calls) cegterg : 76.84s CPU 77.52s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.40s WALL ( 420 calls) addusdens : 0.59s CPU 0.59s WALL ( 12 calls) Called by *egterg: h_psi : 52.56s CPU 53.07s WALL ( 2090 calls) s_psi : 2.50s CPU 2.49s WALL ( 2090 calls) g_psi : 0.13s CPU 0.13s WALL ( 1635 calls) cdiaghg : 14.88s CPU 14.94s WALL ( 2055 calls) cegterg:over : 2.78s CPU 2.76s WALL ( 1635 calls) cegterg:upda : 2.83s CPU 2.92s WALL ( 1635 calls) cegterg:last : 0.72s CPU 0.74s WALL ( 420 calls) cdiaghg:chol : 0.84s CPU 0.89s WALL ( 2055 calls) cdiaghg:inve : 0.56s CPU 0.54s WALL ( 2055 calls) cdiaghg:para : 0.87s CPU 0.91s WALL ( 4110 calls) Called by h_psi: h_psi:vloc : 45.85s CPU 46.28s WALL ( 2090 calls) h_psi:vnl : 6.53s CPU 6.58s WALL ( 2090 calls) add_vuspsi : 3.45s CPU 3.46s WALL ( 2090 calls) General routines calbec : 4.08s CPU 4.15s WALL ( 2510 calls) fft : 0.04s CPU 0.07s WALL ( 243 calls) fftw : 51.04s CPU 51.68s WALL ( 338368 calls) Parallel routines fft_scatter : 16.48s CPU 16.84s WALL ( 338611 calls) PWSCF : 1m41.77s CPU 1m47.34s WALL This run was terminated on: 16:49:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=