Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:21:55 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 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 38 38 10 1924 1924 284 Max 39 39 11 1930 1930 293 Sum 1369 1369 379 69353 69353 10367 bravais-lattice index = 14 lattice parameter (alat) = 7.8541 a.u. unit-cell volume = 716.3638 (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)= 7.854079 celldm(2)= 1.000000 celldm(3)= 1.707329 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 1.707329 ) 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 0.585710 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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 0.1464276), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2928551), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1464276), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2928551), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1464276), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2928551), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1464276), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2928551), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1464276), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2928551), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1464276), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2928551), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1464276), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2928551), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1464276), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2928551), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1464276), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2928551), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1464276), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2928551), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1464276), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1464276), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1464276), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1464276), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1464276), 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: 69353 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 504, 60) NL pseudopotentials 0.65 Mb ( 252, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1926) G-vector shells 0.01 Mb ( 880) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 504, 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 49.99104, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 12.8 secs total energy = -506.96226455 Ry Harris-Foulkes estimate = -508.25679406 Ry estimated scf accuracy < 1.56874676 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.7 secs total energy = -505.01882406 Ry Harris-Foulkes estimate = -513.28344780 Ry estimated scf accuracy < 42.68176690 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 30.1 secs total energy = -507.97040670 Ry Harris-Foulkes estimate = -508.05592026 Ry estimated scf accuracy < 0.32123902 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs total energy = -508.01666520 Ry Harris-Foulkes estimate = -508.02648957 Ry estimated scf accuracy < 0.02492829 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-05, avg # of iterations = 2.6 total cpu time spent up to now is 43.3 secs total energy = -508.02135690 Ry Harris-Foulkes estimate = -508.02142896 Ry estimated scf accuracy < 0.00024835 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 4.0 total cpu time spent up to now is 52.6 secs total energy = -508.02150608 Ry Harris-Foulkes estimate = -508.02153157 Ry estimated scf accuracy < 0.00007802 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -508.02151586 Ry Harris-Foulkes estimate = -508.02151968 Ry estimated scf accuracy < 0.00000984 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.6 total cpu time spent up to now is 65.1 secs total energy = -508.02151839 Ry Harris-Foulkes estimate = -508.02151888 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs total energy = -508.02151860 Ry Harris-Foulkes estimate = -508.02151861 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-11, avg # of iterations = 3.9 total cpu time spent up to now is 80.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8655 PWs) bands (ev): -69.7797 -69.7797 -69.7516 -69.7516 -39.5505 -39.5505 -39.5021 -39.5021 -38.3839 -38.3839 -38.3241 -38.3241 -38.3017 -38.3017 -38.2587 -38.2587 -25.7938 -25.7938 -8.6581 -8.6581 -7.5940 -7.5940 -7.4543 -7.4543 -1.8769 -1.8769 -0.7869 -0.7869 4.3691 4.3691 6.2636 6.2636 6.3377 6.3377 6.3395 6.3395 6.4710 6.4710 6.4721 6.4721 7.7711 7.7711 7.8026 7.8026 8.7343 8.7343 8.9586 8.9586 8.9705 8.9705 9.7225 9.7225 9.7606 9.7606 10.0709 10.0709 10.5057 10.5057 10.5423 10.5423 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1464 ( 8672 PWs) bands (ev): -69.7799 -69.7799 -69.7538 -69.7538 -39.5505 -39.5505 -39.5021 -39.5021 -38.3839 -38.3839 -38.3241 -38.3241 -38.3018 -38.3018 -38.2587 -38.2587 -25.7938 -25.7938 -8.6586 -8.6586 -7.5955 -7.5955 -7.4543 -7.4543 -1.7399 -1.7399 -0.9746 -0.9746 4.6301 4.6301 6.0217 6.0217 6.1897 6.1897 6.1930 6.1930 6.6316 6.6316 6.6361 6.6361 7.8604 7.8604 7.8967 7.8967 8.7256 8.7256 8.8955 8.8955 8.9113 8.9113 9.5593 9.5593 9.6326 9.6326 9.6439 9.6439 10.4150 10.4150 10.4186 10.4186 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 0.9992 0.9992 0.0046 0.0046 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2929 ( 8678 PWs) bands (ev): -69.7809 -69.7809 -69.7541 -69.7541 -39.5505 -39.5505 -39.5021 -39.5021 -38.3839 -38.3839 -38.3241 -38.3241 -38.3018 -38.3018 -38.2588 -38.2588 -25.7938 -25.7938 -8.6592 -8.6592 -7.5970 -7.5970 -7.4543 -7.4543 -1.4187 -1.4187 -1.3440 -1.3440 5.0575 5.0575 5.6086 5.6086 6.1128 6.1128 6.1168 6.1168 6.7207 6.7207 6.7275 6.7275 7.9611 7.9611 8.0044 8.0044 8.7152 8.7152 8.8310 8.8310 8.8543 8.8543 9.3274 9.3274 9.5006 9.5006 9.5153 9.5153 10.3368 10.3368 10.3606 10.3606 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 0.9996 0.9996 0.3450 0.3450 0.0870 0.0870 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 ( 8637 PWs) bands (ev): -69.7757 -69.7757 -69.7541 -69.7541 -39.5491 -39.5491 -39.5039 -39.5039 -38.3827 -38.3827 -38.3288 -38.3288 -38.2974 -38.2974 -38.2594 -38.2594 -25.7912 -25.7912 -8.6683 -8.6683 -7.5984 -7.5984 -7.4852 -7.4852 -1.7498 -1.7498 -0.7862 -0.7862 4.5361 4.5361 6.0856 6.0856 6.2252 6.2252 6.3040 6.3040 6.3475 6.3475 6.5786 6.5786 7.7569 7.7569 7.7815 7.7815 8.6888 8.6888 8.7887 8.7887 8.8619 8.8619 9.2964 9.2964 9.7529 9.7529 9.8900 9.8900 10.3819 10.3819 10.5146 10.5146 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 0.9999 0.9999 0.9216 0.9216 0.0515 0.0515 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 0.1464 ( 8657 PWs) bands (ev): -69.7772 -69.7772 -69.7551 -69.7551 -39.5491 -39.5491 -39.5039 -39.5039 -38.3827 -38.3827 -38.3289 -38.3289 -38.2975 -38.2975 -38.2595 -38.2595 -25.7912 -25.7912 -8.6688 -8.6688 -7.5997 -7.5997 -7.4851 -7.4851 -1.6211 -1.6211 -0.9546 -0.9546 4.7527 4.7527 5.7746 5.7746 6.1697 6.1697 6.3012 6.3012 6.4117 6.4117 6.7445 6.7445 7.8158 7.8158 7.8471 7.8471 8.6014 8.6014 8.7775 8.7775 8.8439 8.8439 9.2651 9.2651 9.6382 9.6382 9.8994 9.8994 10.1051 10.1051 10.2015 10.2015 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 0.9642 0.9642 0.1692 0.1692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2929 ( 8660 PWs) bands (ev): -69.7774 -69.7774 -69.7555 -69.7555 -39.5491 -39.5491 -39.5039 -39.5039 -38.3826 -38.3826 -38.3289 -38.3289 -38.2975 -38.2975 -38.2595 -38.2595 -25.7912 -25.7912 -8.6692 -8.6692 -7.6009 -7.6009 -7.4851 -7.4851 -1.3161 -1.3161 -1.2942 -1.2942 5.1206 5.1206 5.3278 5.3278 6.1585 6.1585 6.3157 6.3157 6.5552 6.5552 6.7438 6.7438 7.8736 7.8736 7.9128 7.9128 8.5300 8.5300 8.7892 8.7892 8.8111 8.8111 9.3545 9.3545 9.4997 9.4997 9.6118 9.6118 10.0254 10.0254 10.2216 10.2216 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 0.9194 0.9194 0.6951 0.6951 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 ( 8647 PWs) bands (ev): -69.7742 -69.7742 -69.7577 -69.7577 -39.5450 -39.5450 -39.5089 -39.5089 -38.3791 -38.3791 -38.3381 -38.3381 -38.2899 -38.2899 -38.2615 -38.2615 -25.7850 -25.7850 -8.6969 -8.6969 -7.6278 -7.6278 -7.5318 -7.5318 -1.4255 -1.4255 -0.7848 -0.7848 4.9245 4.9245 5.5988 5.5988 5.8972 5.8972 6.2192 6.2192 6.2723 6.2723 6.7637 6.7637 7.7277 7.7277 7.7480 7.7480 8.2964 8.2964 8.6557 8.6557 8.6816 8.6816 8.9221 8.9221 9.4164 9.4164 9.6960 9.6960 10.1387 10.1387 10.1956 10.1956 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1464 ( 8650 PWs) bands (ev): -69.7749 -69.7749 -69.7571 -69.7571 -39.5450 -39.5450 -39.5089 -39.5089 -38.3790 -38.3790 -38.3381 -38.3381 -38.2899 -38.2899 -38.2616 -38.2616 -25.7850 -25.7850 -8.6971 -8.6971 -7.6283 -7.6283 -7.5319 -7.5319 -1.3068 -1.3068 -0.9252 -0.9252 5.0448 5.0448 5.3689 5.3689 6.0331 6.0331 6.2107 6.2107 6.2892 6.2892 6.8602 6.8602 7.7351 7.7351 7.8009 7.8009 8.1670 8.1670 8.6214 8.6214 8.7089 8.7089 9.0893 9.0893 9.3968 9.3968 9.7352 9.7352 9.8618 9.8618 9.9907 9.9907 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 0.2887-0.2929 ( 8630 PWs) bands (ev): -69.7722 -69.7722 -69.7575 -69.7575 -39.5450 -39.5450 -39.5089 -39.5089 -38.3790 -38.3790 -38.3380 -38.3380 -38.2899 -38.2899 -38.2615 -38.2615 -25.7850 -25.7850 -8.6973 -8.6973 -7.6286 -7.6286 -7.5322 -7.5322 -1.2040 -1.2040 -1.0286 -1.0286 4.9325 4.9325 5.1960 5.1960 6.2402 6.2402 6.2791 6.2791 6.4443 6.4443 6.7639 6.7639 7.7319 7.7319 7.7924 7.7924 8.2613 8.2613 8.5890 8.5890 8.6980 8.6980 9.3100 9.3100 9.3853 9.3853 9.6178 9.6178 9.7792 9.7792 10.1623 10.1623 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 0.4330-0.0000 ( 8654 PWs) bands (ev): -69.7717 -69.7717 -69.7611 -69.7611 -39.5393 -39.5393 -39.5155 -39.5155 -38.3741 -38.3741 -38.3469 -38.3469 -38.2834 -38.2834 -38.2643 -38.2643 -25.7788 -25.7788 -8.7309 -8.7309 -7.6832 -7.6832 -7.5402 -7.5402 -1.0673 -1.0673 -0.7825 -0.7825 4.9268 4.9268 5.2158 5.2158 5.8434 5.8434 6.2172 6.2172 6.2604 6.2604 6.9214 6.9214 7.7090 7.7090 7.7388 7.7388 7.9906 7.9906 8.5027 8.5027 8.6141 8.6141 8.6908 8.6908 9.3097 9.3097 9.3399 9.3399 9.5455 9.5455 10.0902 10.0902 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1464 ( 8670 PWs) bands (ev): -69.7723 -69.7723 -69.7623 -69.7623 -39.5393 -39.5393 -39.5156 -39.5156 -38.3741 -38.3741 -38.3470 -38.3470 -38.2834 -38.2834 -38.2643 -38.2643 -25.7788 -25.7788 -8.7309 -8.7309 -7.6830 -7.6830 -7.5404 -7.5404 -0.9686 -0.9686 -0.8885 -0.8885 4.7745 4.7745 5.3253 5.3253 5.9381 5.9381 6.2354 6.2354 6.2793 6.2793 6.9029 6.9029 7.6891 7.6891 7.8209 7.8209 7.8501 7.8501 8.4389 8.4389 8.6696 8.6696 8.9869 8.9869 9.2586 9.2586 9.2721 9.2721 9.3931 9.3931 10.0834 10.0834 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 0.4330-0.2929 ( 8654 PWs) bands (ev): -69.7709 -69.7709 -69.7619 -69.7619 -39.5393 -39.5393 -39.5155 -39.5155 -38.3741 -38.3741 -38.3469 -38.3469 -38.2834 -38.2834 -38.2643 -38.2643 -25.7788 -25.7788 -8.7308 -8.7308 -7.6828 -7.6828 -7.5407 -7.5407 -1.1026 -1.1026 -0.7319 -0.7319 4.5972 4.5972 5.0859 5.0859 6.2184 6.2184 6.3685 6.3685 6.4202 6.4202 6.7227 6.7227 7.6727 7.6727 7.7893 7.7893 8.1030 8.1030 8.3307 8.3307 8.6376 8.6376 9.1288 9.1288 9.2667 9.2667 9.2867 9.2867 9.5792 9.5792 10.3614 10.3614 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 ( 8680 PWs) bands (ev): -69.7731 -69.7731 -69.7626 -69.7626 -39.5357 -39.5357 -39.5196 -39.5196 -38.3711 -38.3711 -38.3514 -38.3514 -38.2805 -38.2805 -38.2660 -38.2660 -25.7762 -25.7762 -8.7466 -8.7466 -7.7080 -7.7080 -7.5385 -7.5385 -0.9088 -0.9088 -0.7768 -0.7768 4.6858 4.6858 5.1560 5.1560 5.9215 5.9215 6.2591 6.2591 6.3075 6.3075 6.9738 6.9738 7.7009 7.7009 7.7024 7.7024 7.9107 7.9107 8.4269 8.4269 8.6239 8.6239 8.7755 8.7755 8.9706 8.9706 9.1837 9.1837 9.3486 9.3486 10.1070 10.1070 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 0.9688 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1464 ( 8672 PWs) bands (ev): -69.7710 -69.7710 -69.7640 -69.7640 -39.5357 -39.5357 -39.5196 -39.5196 -38.3712 -38.3712 -38.3513 -38.3513 -38.2805 -38.2805 -38.2659 -38.2659 -25.7762 -25.7762 -8.7464 -8.7464 -7.7077 -7.7077 -7.5387 -7.5387 -1.0055 -1.0055 -0.6679 -0.6679 4.5559 4.5559 5.0709 5.0709 6.1424 6.1424 6.2862 6.2862 6.3403 6.3403 6.8645 6.8645 7.6828 7.6828 7.7985 7.7985 7.9344 7.9344 8.3025 8.3025 8.7211 8.7211 8.8865 8.8865 9.0143 9.0143 9.1822 9.1822 9.3795 9.3795 10.2743 10.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2929 ( 8660 PWs) bands (ev): -69.7704 -69.7704 -69.7630 -69.7630 -39.5357 -39.5357 -39.5196 -39.5196 -38.3711 -38.3711 -38.3513 -38.3513 -38.2805 -38.2805 -38.2659 -38.2659 -25.7762 -25.7762 -8.7463 -8.7463 -7.7074 -7.7074 -7.5388 -7.5388 -1.0609 -1.0609 -0.6000 -0.6000 4.4189 4.4189 5.0576 5.0576 6.2680 6.2680 6.2901 6.2901 6.4932 6.4932 6.6824 6.6824 7.6665 7.6665 7.8840 7.8840 8.0537 8.0537 8.1702 8.1702 8.6843 8.6843 9.0342 9.0342 9.0524 9.0524 9.1858 9.1858 9.5073 9.5073 10.4582 10.4582 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 0.2165-0.0000 ( 8637 PWs) bands (ev): -69.7734 -69.7734 -69.7570 -69.7570 -39.5463 -39.5463 -39.5073 -39.5073 -38.3802 -38.3802 -38.3354 -38.3354 -38.2920 -38.2920 -38.2608 -38.2608 -25.7868 -25.7868 -8.6877 -8.6877 -7.6130 -7.6130 -7.5261 -7.5261 -1.5235 -1.5235 -0.7848 -0.7848 4.8190 4.8190 5.7575 5.7575 6.0056 6.0056 6.1799 6.1799 6.4233 6.4233 6.5858 6.5858 7.7188 7.7188 7.7720 7.7720 8.3761 8.3761 8.7008 8.7008 8.7293 8.7293 9.0995 9.0995 9.4205 9.4205 9.7070 9.7070 10.1159 10.1159 10.4972 10.4972 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 0.9999 0.9999 0.9989 0.9989 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 0.1464 ( 8651 PWs) bands (ev): -69.7750 -69.7750 -69.7570 -69.7570 -39.5463 -39.5463 -39.5073 -39.5073 -38.3802 -38.3802 -38.3355 -38.3355 -38.2920 -38.2920 -38.2609 -38.2609 -25.7868 -25.7868 -8.6880 -8.6880 -7.6137 -7.6137 -7.5262 -7.5262 -1.4264 -1.4264 -0.9006 -0.9006 4.8818 4.8818 5.4954 5.4954 6.1531 6.1531 6.2810 6.2810 6.3612 6.3612 6.6938 6.6938 7.7316 7.7316 7.8036 7.8036 8.3320 8.3320 8.6417 8.6417 8.7234 8.7234 9.1735 9.1735 9.4525 9.4525 9.7622 9.7622 10.0213 10.0213 10.2083 10.2083 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2929 ( 8658 PWs) bands (ev): -69.7749 -69.7749 -69.7581 -69.7581 -39.5463 -39.5463 -39.5073 -39.5073 -38.3802 -38.3802 -38.3355 -38.3355 -38.2920 -38.2920 -38.2609 -38.2609 -25.7868 -25.7868 -8.6882 -8.6882 -7.6144 -7.6144 -7.5263 -7.5263 -1.2232 -1.2232 -1.1222 -1.1222 5.0729 5.0729 5.1693 5.1693 6.2071 6.2071 6.3279 6.3279 6.4421 6.4421 6.7434 6.7434 7.7447 7.7447 7.8284 7.8284 8.3285 8.3285 8.6331 8.6331 8.7071 8.7071 9.3301 9.3301 9.3960 9.3960 9.7599 9.7599 9.9064 9.9064 9.9366 9.9366 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 = 0.1250 0.3608-0.0000 ( 8657 PWs) bands (ev): -69.7726 -69.7726 -69.7605 -69.7605 -39.5413 -39.5413 -39.5133 -39.5133 -38.3759 -38.3759 -38.3440 -38.3440 -38.2855 -38.2855 -38.2633 -38.2633 -25.7806 -25.7806 -8.7189 -8.7189 -7.6564 -7.6564 -7.5524 -7.5524 -1.1770 -1.1770 -0.7818 -0.7818 5.0405 5.0405 5.4334 5.4334 5.7397 5.7397 6.1275 6.1275 6.3487 6.3487 6.6755 6.6755 7.6637 7.6637 7.8101 7.8101 7.9960 7.9960 8.5346 8.5346 8.6263 8.6263 8.8813 8.8813 9.2431 9.2431 9.4531 9.4531 9.6783 9.6783 10.3302 10.3302 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1464 ( 8653 PWs) bands (ev): -69.7722 -69.7722 -69.7605 -69.7605 -39.5413 -39.5413 -39.5133 -39.5133 -38.3759 -38.3759 -38.3440 -38.3440 -38.2855 -38.2855 -38.2633 -38.2633 -25.7806 -25.7806 -8.7189 -8.7189 -7.6563 -7.6563 -7.5526 -7.5526 -1.0966 -1.0966 -0.8698 -0.8698 4.9749 4.9749 5.2819 5.2819 5.9803 5.9803 6.1500 6.1500 6.3467 6.3467 6.7427 6.7427 7.6647 7.6647 7.8483 7.8483 7.9382 7.9382 8.4540 8.4540 8.6287 8.6287 9.0484 9.0484 9.2255 9.2255 9.5070 9.5070 9.6596 9.6596 10.1095 10.1095 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 0.3608-0.2929 ( 8662 PWs) bands (ev): -69.7720 -69.7720 -69.7616 -69.7616 -39.5413 -39.5413 -39.5133 -39.5133 -38.3759 -38.3759 -38.3440 -38.3440 -38.2856 -38.2856 -38.2632 -38.2632 -25.7806 -25.7806 -8.7189 -8.7189 -7.6562 -7.6562 -7.5529 -7.5529 -1.1031 -1.1031 -0.8544 -0.8544 4.8336 4.8336 5.0897 5.0897 6.2074 6.2074 6.2647 6.2647 6.4456 6.4456 6.6736 6.6736 7.6619 7.6619 7.7988 7.7988 8.0969 8.0969 8.3769 8.3769 8.6274 8.6274 9.1620 9.1620 9.2155 9.2155 9.5940 9.5940 9.7058 9.7058 10.1000 10.1000 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 ( 8662 PWs) bands (ev): -69.7701 -69.7701 -69.7637 -69.7637 -39.5357 -39.5357 -39.5196 -39.5196 -38.3715 -38.3715 -38.3508 -38.3508 -38.2810 -38.2810 -38.2656 -38.2656 -25.7762 -25.7762 -8.7433 -8.7433 -7.6971 -7.6971 -7.5550 -7.5550 -0.9083 -0.9083 -0.7757 -0.7757 4.8381 4.8381 5.1826 5.1826 5.8868 5.8868 6.1528 6.1528 6.3420 6.3420 6.7093 6.7093 7.6691 7.6691 7.7134 7.7134 7.9451 7.9451 8.3886 8.3886 8.6555 8.6555 8.8035 8.8035 9.0822 9.0822 9.2142 9.2142 9.2879 9.2879 10.2820 10.2820 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 0.7989 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1464 ( 8658 PWs) bands (ev): -69.7699 -69.7699 -69.7635 -69.7635 -39.5357 -39.5357 -39.5196 -39.5196 -38.3715 -38.3715 -38.3508 -38.3508 -38.2810 -38.2810 -38.2656 -38.2656 -25.7762 -25.7762 -8.7432 -8.7432 -7.6969 -7.6969 -7.5551 -7.5551 -0.9265 -0.9265 -0.7574 -0.7574 4.7106 4.7106 5.2180 5.2180 5.9830 5.9830 6.1690 6.1690 6.3658 6.3658 6.7073 6.7073 7.6698 7.6698 7.7695 7.7695 7.9154 7.9154 8.2778 8.2778 8.6761 8.6761 8.9532 8.9532 9.0820 9.0820 9.2483 9.2483 9.3101 9.3101 10.2294 10.2294 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2929 ( 8652 PWs) bands (ev): -69.7696 -69.7696 -69.7629 -69.7629 -39.5357 -39.5357 -39.5196 -39.5196 -38.3715 -38.3715 -38.3507 -38.3507 -38.2810 -38.2810 -38.2656 -38.2656 -25.7762 -25.7762 -8.7431 -8.7431 -7.6965 -7.6965 -7.5553 -7.5553 -1.0161 -1.0161 -0.6542 -0.6542 4.5945 4.5945 5.0802 5.0802 6.1552 6.1552 6.2890 6.2890 6.4251 6.4251 6.5976 6.5976 7.6688 7.6688 7.8699 7.8699 7.9650 7.9650 8.1437 8.1437 8.6848 8.6848 8.9465 8.9465 9.1173 9.1173 9.2880 9.2880 9.6203 9.6203 10.2475 10.2475 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8673 PWs) bands (ev): -69.7710 -69.7710 -69.7641 -69.7641 -39.5357 -39.5357 -39.5196 -39.5196 -38.3719 -38.3719 -38.3503 -38.3503 -38.2815 -38.2815 -38.2652 -38.2652 -25.7762 -25.7762 -8.7400 -8.7400 -7.6830 -7.6830 -7.5749 -7.5749 -0.9083 -0.9083 -0.7742 -0.7742 4.9673 4.9673 5.3803 5.3803 5.6972 5.6972 6.0829 6.0829 6.3497 6.3497 6.4491 6.4491 7.6635 7.6635 7.7144 7.7144 7.9588 7.9588 8.3418 8.3418 8.6853 8.6853 8.8811 8.8811 9.0819 9.0819 9.2204 9.2204 9.3039 9.3039 10.4492 10.4492 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 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1464 ( 8672 PWs) bands (ev): -69.7711 -69.7711 -69.7638 -69.7638 -39.5357 -39.5357 -39.5196 -39.5196 -38.3719 -38.3719 -38.3503 -38.3503 -38.2815 -38.2815 -38.2653 -38.2653 -25.7762 -25.7762 -8.7399 -8.7399 -7.6827 -7.6827 -7.5750 -7.5750 -0.9332 -0.9332 -0.7479 -0.7479 4.9413 4.9413 5.1296 5.1296 5.9023 5.9023 6.1893 6.1893 6.3559 6.3559 6.4780 6.4780 7.6644 7.6644 7.7520 7.7520 7.9427 7.9427 8.2445 8.2445 8.6754 8.6754 8.9266 8.9266 9.0809 9.0809 9.3006 9.3006 9.4633 9.4633 10.2846 10.2846 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2929 ( 8680 PWs) bands (ev): -69.7707 -69.7707 -69.7652 -69.7652 -39.5357 -39.5357 -39.5196 -39.5196 -38.3719 -38.3719 -38.3503 -38.3503 -38.2815 -38.2815 -38.2653 -38.2653 -25.7762 -25.7762 -8.7399 -8.7399 -7.6824 -7.6824 -7.5751 -7.5751 -0.9525 -0.9525 -0.7273 -0.7273 4.9424 4.9424 4.9601 4.9601 5.9661 5.9661 6.3359 6.3359 6.3524 6.3524 6.5040 6.5040 7.6674 7.6674 7.8228 7.8228 7.8812 7.8812 8.1952 8.1952 8.6622 8.6622 8.9502 8.9502 9.0658 9.0658 9.4329 9.4329 9.6151 9.6151 10.0955 10.0955 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8667 PWs) bands (ev): -69.7687 -69.7687 -69.7658 -69.7658 -39.5311 -39.5311 -39.5244 -39.5244 -38.3696 -38.3696 -38.3533 -38.3533 -38.2798 -38.2798 -38.2662 -38.2662 -25.7744 -25.7744 -8.7485 -8.7485 -7.6953 -7.6953 -7.5830 -7.5830 -0.7947 -0.7947 -0.7645 -0.7645 5.0580 5.0580 5.1392 5.1392 5.6979 5.6979 6.0889 6.0889 6.3473 6.3473 6.3812 6.3812 7.6288 7.6288 7.6986 7.6986 8.0555 8.0555 8.2336 8.2336 8.7921 8.7921 8.8520 8.8520 9.0203 9.0203 9.0803 9.0803 9.1913 9.1913 10.4811 10.4811 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 0.9018 0.9018 0.1014 0.1014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1464 ( 8661 PWs) bands (ev): -69.7681 -69.7681 -69.7656 -69.7656 -39.5311 -39.5311 -39.5244 -39.5244 -38.3695 -38.3695 -38.3533 -38.3533 -38.2798 -38.2798 -38.2662 -38.2662 -25.7744 -25.7744 -8.7484 -8.7484 -7.6949 -7.6949 -7.5830 -7.5830 -0.8410 -0.8410 -0.7209 -0.7209 4.9758 4.9758 5.1422 5.1422 5.7004 5.7004 6.1592 6.1592 6.3764 6.3764 6.4212 6.4212 7.6550 7.6550 7.7112 7.7112 8.0194 8.0194 8.1530 8.1530 8.7955 8.7955 8.8346 8.8346 9.0040 9.0040 9.2384 9.2384 9.3195 9.3195 10.2939 10.2939 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 0.8777 0.8777 0.2885 0.2885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2929 ( 8674 PWs) bands (ev): -69.7688 -69.7688 -69.7664 -69.7664 -39.5311 -39.5311 -39.5244 -39.5244 -38.3695 -38.3695 -38.3533 -38.3533 -38.2799 -38.2799 -38.2662 -38.2662 -25.7744 -25.7744 -8.7482 -8.7482 -7.6946 -7.6946 -7.5831 -7.5831 -0.8659 -0.8659 -0.6987 -0.6987 4.9067 4.9067 5.1418 5.1418 5.6976 5.6976 6.2240 6.2240 6.4293 6.4293 6.4398 6.4398 7.6730 7.6730 7.7312 7.7312 7.9799 7.9799 8.0783 8.0783 8.7756 8.7756 8.8153 8.8153 9.0007 9.0007 9.3311 9.3311 9.5310 9.5310 10.1172 10.1172 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 0.9688 0.9688 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1464 ( 8657 PWs) bands (ev): -69.7768 -69.7768 -69.7555 -69.7555 -39.5491 -39.5491 -39.5039 -39.5039 -38.3827 -38.3827 -38.3289 -38.3289 -38.2975 -38.2975 -38.2595 -38.2595 -25.7912 -25.7912 -8.6687 -8.6687 -7.5997 -7.5997 -7.4851 -7.4851 -1.6295 -1.6295 -0.9424 -0.9424 4.7164 4.7164 5.7474 5.7474 6.2632 6.2632 6.2840 6.2840 6.5453 6.5453 6.5890 6.5890 7.8049 7.8049 7.8359 7.8359 8.5960 8.5960 8.7958 8.7958 8.8186 8.8186 9.2982 9.2982 9.7296 9.7296 9.8014 9.8014 10.0557 10.0557 10.4041 10.4041 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 0.8747 0.8747 0.5675 0.5675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1464 ( 8650 PWs) bands (ev): -69.7735 -69.7735 -69.7584 -69.7584 -39.5450 -39.5450 -39.5089 -39.5089 -38.3791 -38.3791 -38.3380 -38.3380 -38.2899 -38.2899 -38.2615 -38.2615 -25.7850 -25.7850 -8.6971 -8.6971 -7.6281 -7.6281 -7.5320 -7.5320 -1.3773 -1.3773 -0.8337 -0.8337 4.7939 4.7939 5.3907 5.3907 6.1485 6.1485 6.3756 6.3756 6.3832 6.3832 6.6261 6.6261 7.7240 7.7240 7.7520 7.7520 8.3454 8.3454 8.5756 8.5756 8.6567 8.6567 9.0831 9.0831 9.5077 9.5077 9.6322 9.6322 10.0798 10.0798 10.4018 10.4018 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 0.4330-0.1464 ( 8670 PWs) bands (ev): -69.7722 -69.7722 -69.7625 -69.7625 -39.5393 -39.5393 -39.5156 -39.5156 -38.3741 -38.3741 -38.3469 -38.3469 -38.2834 -38.2834 -38.2643 -38.2643 -25.7788 -25.7788 -8.7309 -8.7309 -7.6829 -7.6829 -7.5405 -7.5405 -1.1445 -1.1445 -0.6828 -0.6828 4.7165 4.7165 4.9860 4.9860 6.2251 6.2251 6.2752 6.2752 6.3811 6.3811 6.7581 6.7581 7.6865 7.6865 7.7524 7.7524 8.1802 8.1802 8.3163 8.3163 8.5866 8.5866 8.8868 8.8868 9.3188 9.3188 9.3409 9.3409 9.7512 9.7512 10.3759 10.3759 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1464 ( 8653 PWs) bands (ev): -69.7725 -69.7725 -69.7602 -69.7602 -39.5413 -39.5413 -39.5133 -39.5133 -38.3759 -38.3759 -38.3440 -38.3440 -38.2855 -38.2855 -38.2633 -38.2633 -25.7806 -25.7806 -8.7189 -8.7189 -7.6562 -7.6562 -7.5527 -7.5527 -1.1793 -1.1793 -0.7704 -0.7704 4.8803 4.8803 5.1418 5.1418 6.1528 6.1528 6.2563 6.2563 6.3900 6.3900 6.5877 6.5877 7.6596 7.6596 7.8021 7.8021 8.0943 8.0943 8.4014 8.4014 8.6267 8.6267 9.0038 9.0038 9.2881 9.2881 9.4796 9.4796 9.8427 9.8427 10.3281 10.3281 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 0.5052-0.1464 ( 8658 PWs) bands (ev): -69.7700 -69.7700 -69.7633 -69.7633 -39.5357 -39.5357 -39.5196 -39.5196 -38.3715 -38.3715 -38.3508 -38.3508 -38.2810 -38.2810 -38.2655 -38.2655 -25.7762 -25.7762 -8.7432 -8.7432 -7.6968 -7.6968 -7.5552 -7.5552 -1.0081 -1.0081 -0.6624 -0.6624 4.7293 4.7293 4.9990 4.9990 6.1414 6.1414 6.2445 6.2445 6.3729 6.3729 6.6192 6.6192 7.6719 7.6719 7.8035 7.8035 7.9570 7.9570 8.2412 8.2412 8.6805 8.6805 8.8788 8.8788 9.1054 9.1054 9.2690 9.2690 9.4890 9.4890 10.3247 10.3247 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 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8223 ev ! total energy = -508.02151862 Ry Harris-Foulkes estimate = -508.02151862 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.37827145 Ry hartree contribution = 183.16397236 Ry xc contribution = -72.16281295 Ry ewald contribution = -281.64402178 Ry smearing contrib. (-TS) = -0.00038480 Ry convergence has been achieved in 10 iterations Writing output data file SrxMnPx2.save init_run : 2.50s CPU 2.58s WALL ( 1 calls) electrons : 74.96s CPU 75.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 64.28s CPU 65.01s WALL ( 10 calls) sum_band : 9.75s CPU 9.88s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.92s CPU 0.94s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.31s WALL ( 735 calls) cegterg : 59.96s CPU 60.63s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.16s WALL ( 350 calls) addusdens : 0.50s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 43.49s CPU 43.84s WALL ( 1384 calls) s_psi : 2.06s CPU 2.17s WALL ( 1384 calls) g_psi : 0.09s CPU 0.11s WALL ( 999 calls) cdiaghg : 9.18s CPU 9.24s WALL ( 1349 calls) cegterg:over : 2.34s CPU 2.26s WALL ( 999 calls) cegterg:upda : 1.98s CPU 2.06s WALL ( 999 calls) cegterg:last : 0.77s CPU 0.84s WALL ( 350 calls) cdiaghg:chol : 0.48s CPU 0.56s WALL ( 1349 calls) cdiaghg:inve : 0.32s CPU 0.33s WALL ( 1349 calls) cdiaghg:para : 0.54s CPU 0.58s WALL ( 2698 calls) Called by h_psi: h_psi:vloc : 37.74s CPU 38.20s WALL ( 1384 calls) h_psi:vnl : 5.64s CPU 5.49s WALL ( 1384 calls) add_vuspsi : 2.99s CPU 2.93s WALL ( 1384 calls) General routines calbec : 3.49s CPU 3.41s WALL ( 1734 calls) fft : 0.06s CPU 0.07s WALL ( 205 calls) fftw : 42.16s CPU 42.74s WALL ( 281796 calls) Parallel routines fft_scatter : 13.78s CPU 13.79s WALL ( 282001 calls) PWSCF : 1m22.21s CPU 1m24.48s WALL This run was terminated on: 20:23:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=