Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:33 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 35 10 842 842 133 Max 36 36 11 847 847 137 Sum 1285 1285 379 30395 30395 4813 bravais-lattice index = 14 lattice parameter (alat) = 7.6166 a.u. unit-cell volume = 312.4360 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.616557 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 30395 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 222, 52) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 846) G-vector shells 0.00 Mb ( 262) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 222, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99570, renormalised to 44.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 13.2 secs total energy = -496.38854286 Ry Harris-Foulkes estimate = -498.54101482 Ry estimated scf accuracy < 2.52815132 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.3 secs total energy = -496.34702898 Ry Harris-Foulkes estimate = -507.19272822 Ry estimated scf accuracy < 48.45058244 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-03, avg # of iterations = 3.4 total cpu time spent up to now is 33.6 secs total energy = -497.91334249 Ry Harris-Foulkes estimate = -498.66813851 Ry estimated scf accuracy < 6.54909378 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.8 secs total energy = -498.30047218 Ry Harris-Foulkes estimate = -498.30917257 Ry estimated scf accuracy < 0.03305607 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -498.30948794 Ry Harris-Foulkes estimate = -498.31335109 Ry estimated scf accuracy < 0.02375704 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 55.5 secs total energy = -498.30932976 Ry Harris-Foulkes estimate = -498.31219055 Ry estimated scf accuracy < 0.00815501 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 3.5 total cpu time spent up to now is 63.4 secs total energy = -498.30421246 Ry Harris-Foulkes estimate = -498.31762268 Ry estimated scf accuracy < 0.20137043 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 3.4 total cpu time spent up to now is 71.0 secs total energy = -498.31184353 Ry Harris-Foulkes estimate = -498.31191359 Ry estimated scf accuracy < 0.00072688 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.8 total cpu time spent up to now is 77.0 secs total energy = -498.31186680 Ry Harris-Foulkes estimate = -498.31188525 Ry estimated scf accuracy < 0.00003840 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 4.1 total cpu time spent up to now is 86.6 secs total energy = -498.31177182 Ry Harris-Foulkes estimate = -498.31197837 Ry estimated scf accuracy < 0.00230179 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 3.5 total cpu time spent up to now is 95.1 secs total energy = -498.31188067 Ry Harris-Foulkes estimate = -498.31188660 Ry estimated scf accuracy < 0.00003714 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.2 secs total energy = -498.31188411 Ry Harris-Foulkes estimate = -498.31188563 Ry estimated scf accuracy < 0.00002217 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.8 secs total energy = -498.31188473 Ry Harris-Foulkes estimate = -498.31188476 Ry estimated scf accuracy < 0.00000160 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 2.5 total cpu time spent up to now is 113.1 secs total energy = -498.31188473 Ry Harris-Foulkes estimate = -498.31188479 Ry estimated scf accuracy < 0.00000085 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.9 total cpu time spent up to now is 119.1 secs total energy = -498.31188476 Ry Harris-Foulkes estimate = -498.31188477 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 4.3 total cpu time spent up to now is 128.3 secs total energy = -498.31188476 Ry Harris-Foulkes estimate = -498.31188479 Ry estimated scf accuracy < 0.00000028 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 3.2 total cpu time spent up to now is 135.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3767 PWs) bands (ev): -63.3241 -63.3241 -33.0901 -33.0901 -31.8846 -31.8846 -31.8846 -31.8846 0.8810 0.8810 0.8810 0.8810 1.3191 1.3191 1.3422 1.3422 1.3422 1.3422 5.1102 5.1102 12.2075 12.2075 12.2241 12.2241 12.2241 12.2241 12.2509 12.2509 12.2509 12.2509 13.5112 13.5112 13.5112 13.5112 13.5402 13.5402 15.6193 15.6193 15.6193 15.6193 15.7001 15.7001 15.8982 15.8982 15.8982 15.8982 15.9901 15.9901 15.9901 15.9901 21.0192 21.0193 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 0.9999 0.9999 0.9999 0.9999 0.9794 0.9794 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 0.1531 ( 3773 PWs) bands (ev): -63.3250 -63.3250 -33.0902 -33.0902 -31.8849 -31.8849 -31.8847 -31.8847 0.8823 0.8823 0.8830 0.8830 1.3204 1.3204 1.3430 1.3430 1.3459 1.3459 5.3333 5.3333 11.9939 11.9939 12.0037 12.0037 12.0284 12.0284 12.6021 12.6021 12.6022 12.6022 13.4735 13.4735 13.4755 13.4755 13.5004 13.5004 15.3094 15.3094 15.4281 15.4281 15.4574 15.4574 15.9450 15.9450 15.9604 15.9604 15.9989 15.9989 16.0072 16.0072 19.8421 19.8421 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 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 0.3062 ( 3756 PWs) bands (ev): -63.3221 -63.3221 -33.0905 -33.0905 -31.8855 -31.8855 -31.8847 -31.8847 0.8852 0.8852 0.8875 0.8875 1.3234 1.3234 1.3450 1.3450 1.3550 1.3550 5.9787 5.9787 11.4087 11.4087 11.9141 11.9141 11.9221 11.9221 12.9765 12.9765 12.9789 12.9789 13.2577 13.2577 13.4625 13.4625 13.4868 13.4868 14.8449 14.8449 15.0684 15.0684 15.0732 15.0732 15.8762 15.8762 15.9107 15.9107 16.0638 16.0638 16.0671 16.0671 18.2901 18.2901 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 3768 PWs) bands (ev): -63.3234 -63.3234 -33.0908 -33.0908 -31.8863 -31.8863 -31.8847 -31.8847 0.8881 0.8881 0.8918 0.8918 1.3263 1.3263 1.3471 1.3471 1.3640 1.3640 6.9437 6.9437 10.2790 10.2790 11.9326 11.9326 11.9392 11.9392 13.1006 13.1006 13.1166 13.1166 13.1262 13.1262 13.6430 13.6430 13.6904 13.6904 14.6357 14.6357 14.7185 14.7185 14.7438 14.7438 15.8126 15.8126 15.8576 15.8576 16.0385 16.0385 16.0644 16.0644 16.9586 16.9586 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 0.0121 0.0121 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3798 PWs) bands (ev): -63.3272 -63.3272 -33.0909 -33.0909 -31.8866 -31.8866 -31.8848 -31.8848 0.8892 0.8892 0.8935 0.8935 1.3276 1.3276 1.3480 1.3480 1.3678 1.3678 7.6811 7.6811 9.4265 9.4265 11.9540 11.9540 11.9597 11.9597 13.1084 13.1084 13.1208 13.1208 13.1479 13.1479 13.7766 13.7766 13.8365 13.8365 14.4944 14.4944 14.5599 14.5599 14.6903 14.6903 15.7812 15.7812 15.8226 15.8226 16.0019 16.0019 16.0367 16.0367 16.4219 16.4219 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 0.1092 0.1092 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 3773 PWs) bands (ev): -63.3250 -63.3250 -33.0902 -33.0902 -31.8849 -31.8849 -31.8847 -31.8847 0.8823 0.8823 0.8830 0.8830 1.3204 1.3204 1.3430 1.3430 1.3459 1.3459 5.3333 5.3333 11.9939 11.9939 12.0037 12.0037 12.0284 12.0284 12.6021 12.6021 12.6022 12.6022 13.4735 13.4735 13.4755 13.4755 13.5004 13.5004 15.3094 15.3094 15.4281 15.4281 15.4574 15.4574 15.9450 15.9450 15.9604 15.9604 15.9989 15.9989 16.0072 16.0072 19.8421 19.8421 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 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 0.1021 ( 3775 PWs) bands (ev): -63.3249 -63.3249 -33.0903 -33.0903 -31.8850 -31.8850 -31.8847 -31.8847 0.8818 0.8818 0.8843 0.8843 1.3206 1.3206 1.3450 1.3450 1.3453 1.3453 5.4067 5.4067 11.5825 11.5825 12.3401 12.3401 12.3499 12.3499 12.3692 12.3692 12.6422 12.6422 13.3140 13.3140 13.5514 13.5514 13.5717 13.5717 15.3219 15.3219 15.3484 15.3484 15.4105 15.4105 15.8706 15.8706 15.8910 15.8910 16.0195 16.0195 16.0502 16.0502 19.9442 19.9442 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 3762 PWs) bands (ev): -63.3228 -63.3228 -33.0905 -33.0905 -31.8854 -31.8854 -31.8848 -31.8848 0.8836 0.8836 0.8878 0.8878 1.3225 1.3225 1.3462 1.3462 1.3523 1.3523 5.9081 5.9081 11.2139 11.2139 12.2156 12.2156 12.2398 12.2398 12.7775 12.7775 12.9709 12.9709 13.0830 13.0830 13.5212 13.5212 13.6161 13.6161 14.9199 14.9199 15.0428 15.0428 15.1653 15.1653 15.7699 15.7699 15.9050 15.9050 16.0042 16.0042 16.1140 16.1140 18.7528 18.7528 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 0.2196 0.2196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 3777 PWs) bands (ev): -63.3244 -63.3244 -33.0908 -33.0908 -31.8861 -31.8861 -31.8848 -31.8848 0.8868 0.8868 0.8912 0.8912 1.3254 1.3254 1.3477 1.3477 1.3605 1.3605 6.7630 6.7630 10.6242 10.6242 11.8489 11.8489 12.1923 12.1923 12.9438 12.9438 13.0315 13.0315 13.2336 13.2336 13.5206 13.5206 13.7779 13.7779 14.5778 14.5778 14.6650 14.6650 14.9830 14.9830 15.7367 15.7367 15.9104 15.9104 15.9367 15.9367 16.0927 16.0927 17.2922 17.2922 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 0.7637 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 3768 PWs) bands (ev): -63.3231 -63.3231 -33.0909 -33.0909 -31.8865 -31.8865 -31.8849 -31.8849 0.8892 0.8892 0.8929 0.8929 1.3275 1.3275 1.3486 1.3486 1.3655 1.3655 7.6666 7.6666 9.7221 9.7221 11.7472 11.7472 12.1140 12.1140 12.9658 12.9658 13.0937 13.0937 13.2207 13.2207 13.8183 13.8183 13.9217 13.9217 14.4166 14.4166 14.4928 14.4928 14.7943 14.7943 15.7608 15.7608 15.8848 15.8848 15.9522 15.9522 16.0084 16.0084 16.4628 16.4628 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 0.3547 0.3547 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 3781 PWs) bands (ev): -63.3248 -63.3248 -33.0909 -33.0909 -31.8864 -31.8864 -31.8849 -31.8849 0.8889 0.8889 0.8925 0.8925 1.3274 1.3274 1.3483 1.3483 1.3644 1.3644 7.4094 7.4094 10.0099 10.0099 11.8572 11.8572 11.9611 11.9611 12.9200 12.9200 13.1156 13.1156 13.2187 13.2187 13.7549 13.7549 13.9045 13.9045 14.4216 14.4216 14.5733 14.5733 14.7690 14.7690 15.7923 15.7923 15.8334 15.8334 15.8848 15.8848 16.1496 16.1496 16.6554 16.6554 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 0.0517 0.0517 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 3774 PWs) bands (ev): -63.3242 -63.3242 -33.0907 -33.0907 -31.8859 -31.8859 -31.8848 -31.8848 0.8864 0.8864 0.8899 0.8899 1.3250 1.3250 1.3469 1.3469 1.3581 1.3581 6.4481 6.4481 10.9844 10.9844 11.8245 11.8245 12.1677 12.1677 12.8376 12.8376 13.1330 13.1330 13.1862 13.1862 13.4060 13.4060 13.7174 13.7174 14.6156 14.6156 14.8884 14.8884 14.9208 14.9208 15.7892 15.7892 15.8723 15.8723 15.9180 15.9180 16.2239 16.2239 17.7916 17.7916 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 0.0641 0.0641 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 3757 PWs) bands (ev): -63.3223 -63.3223 -33.0904 -33.0904 -31.8852 -31.8852 -31.8847 -31.8847 0.8836 0.8836 0.8860 0.8860 1.3221 1.3221 1.3448 1.3448 1.3505 1.3505 5.6964 5.6964 11.5804 11.5804 11.8184 11.8184 12.4294 12.4294 12.5632 12.5632 12.9567 12.9567 13.3014 13.3014 13.3600 13.3600 13.6047 13.6047 15.0537 15.0537 15.1235 15.1235 15.2352 15.2352 15.8763 15.8763 15.8952 15.8952 15.9771 15.9771 16.1593 16.1593 19.2732 19.2732 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 3756 PWs) bands (ev): -63.3221 -63.3221 -33.0905 -33.0905 -31.8855 -31.8855 -31.8847 -31.8847 0.8852 0.8852 0.8875 0.8875 1.3234 1.3234 1.3450 1.3450 1.3550 1.3550 5.9787 5.9787 11.4087 11.4087 11.9141 11.9141 11.9221 11.9221 12.9765 12.9765 12.9789 12.9789 13.2577 13.2577 13.4625 13.4625 13.4868 13.4868 14.8449 14.8449 15.0684 15.0684 15.0732 15.0732 15.8762 15.8762 15.9107 15.9107 16.0638 16.0638 16.0671 16.0671 18.2901 18.2901 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 3762 PWs) bands (ev): -63.3228 -63.3228 -33.0905 -33.0905 -31.8854 -31.8854 -31.8848 -31.8848 0.8836 0.8836 0.8878 0.8878 1.3225 1.3225 1.3462 1.3462 1.3523 1.3523 5.9081 5.9081 11.2139 11.2139 12.2156 12.2156 12.2398 12.2398 12.7775 12.7775 12.9709 12.9709 13.0830 13.0830 13.5212 13.5212 13.6161 13.6161 14.9199 14.9199 15.0428 15.0428 15.1653 15.1653 15.7699 15.7699 15.9050 15.9050 16.0042 16.0042 16.1140 16.1140 18.7528 18.7528 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 0.2196 0.2196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 3767 PWs) bands (ev): -63.3229 -63.3229 -33.0906 -33.0906 -31.8857 -31.8857 -31.8849 -31.8849 0.8829 0.8829 0.8899 0.8899 1.3222 1.3222 1.3480 1.3480 1.3543 1.3543 6.2486 6.2486 10.7976 10.7976 12.6812 12.6812 12.6861 12.6861 12.7005 12.7005 12.7624 12.7624 12.8666 12.8666 13.7088 13.7088 13.7297 13.7297 14.8048 14.8048 14.8579 14.8579 15.1312 15.1312 15.5226 15.5226 15.8753 15.8753 16.0216 16.0216 16.0467 16.0467 18.4523 18.4523 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 3772 PWs) bands (ev): -63.3233 -63.3233 -33.0908 -33.0908 -31.8862 -31.8862 -31.8850 -31.8850 0.8844 0.8844 0.8918 0.8918 1.3236 1.3236 1.3481 1.3481 1.3600 1.3600 6.9378 6.9378 10.4802 10.4802 12.1650 12.1650 12.6745 12.6745 12.7356 12.7356 13.0157 13.0157 13.1976 13.1976 13.6327 13.6327 13.8834 13.8834 14.5129 14.5129 14.5816 14.5816 15.1297 15.1297 15.4232 15.4232 15.8763 15.8763 15.9795 15.9795 16.0176 16.0176 17.4711 17.4711 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 3775 PWs) bands (ev): -63.3236 -63.3236 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8875 0.8875 0.8924 0.8924 1.3261 1.3261 1.3487 1.3487 1.3632 1.3632 7.7496 7.7496 10.1932 10.1932 11.4924 11.4924 12.5548 12.5548 12.6632 12.6632 13.0822 13.0822 13.4885 13.4885 13.6131 13.6131 14.0403 14.0403 14.3135 14.3135 14.4656 14.4656 15.0355 15.0355 15.5314 15.5314 15.8100 15.8100 15.9888 15.9888 16.0144 16.0144 16.5197 16.5197 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 3769 PWs) bands (ev): -63.3229 -63.3229 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8897 0.8897 0.8919 0.8919 1.3278 1.3278 1.3494 1.3494 1.3628 1.3628 7.9312 7.9312 10.2179 10.2179 11.2628 11.2628 12.2654 12.2654 12.6101 12.6101 13.0697 13.0697 13.5098 13.5098 13.8825 13.8825 14.0442 14.0442 14.2850 14.2850 14.4347 14.4347 14.7730 14.7730 15.6239 15.6239 15.6879 15.6879 16.0431 16.0431 16.2624 16.2624 16.4279 16.4279 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 0.9999 0.9999 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 3775 PWs) bands (ev): -63.3240 -63.3240 -33.0909 -33.0909 -31.8862 -31.8862 -31.8851 -31.8851 0.8884 0.8884 0.8916 0.8916 1.3271 1.3271 1.3490 1.3490 1.3606 1.3606 7.2147 7.2147 10.6409 10.6409 11.7043 11.7043 11.9645 11.9645 12.6642 12.6642 13.1117 13.1117 13.3995 13.3995 13.7085 13.7085 13.8749 13.8749 14.3492 14.3492 14.6115 14.6115 14.7865 14.7865 15.6423 15.6423 15.8170 15.8170 15.9374 15.9374 16.3159 16.3159 17.3263 17.3263 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 0.9997 0.9997 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 3774 PWs) bands (ev): -63.3242 -63.3242 -33.0907 -33.0907 -31.8859 -31.8859 -31.8848 -31.8848 0.8864 0.8864 0.8899 0.8899 1.3250 1.3250 1.3469 1.3469 1.3581 1.3581 6.4481 6.4481 10.9844 10.9844 11.8245 11.8245 12.1677 12.1677 12.8376 12.8376 13.1330 13.1330 13.1862 13.1862 13.4060 13.4060 13.7174 13.7174 14.6156 14.6156 14.8884 14.8884 14.9208 14.9208 15.7892 15.7892 15.8723 15.8723 15.9180 15.9180 16.2239 16.2239 17.7916 17.7916 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 0.0641 0.0641 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 3768 PWs) bands (ev): -63.3234 -63.3234 -33.0908 -33.0908 -31.8863 -31.8863 -31.8847 -31.8847 0.8881 0.8881 0.8918 0.8918 1.3263 1.3263 1.3471 1.3471 1.3640 1.3640 6.9437 6.9437 10.2790 10.2790 11.9326 11.9326 11.9392 11.9392 13.1006 13.1006 13.1166 13.1166 13.1262 13.1262 13.6430 13.6430 13.6904 13.6904 14.6357 14.6357 14.7185 14.7185 14.7438 14.7438 15.8126 15.8126 15.8576 15.8576 16.0385 16.0385 16.0644 16.0644 16.9586 16.9586 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 0.0121 0.0121 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 3777 PWs) bands (ev): -63.3244 -63.3244 -33.0908 -33.0908 -31.8861 -31.8861 -31.8849 -31.8849 0.8868 0.8868 0.8912 0.8912 1.3254 1.3254 1.3477 1.3477 1.3605 1.3605 6.7630 6.7630 10.6242 10.6242 11.8489 11.8489 12.1923 12.1923 12.9438 12.9438 13.0315 13.0315 13.2336 13.2336 13.5206 13.5206 13.7779 13.7779 14.5778 14.5778 14.6650 14.6650 14.9830 14.9830 15.7367 15.7367 15.9104 15.9104 15.9367 15.9367 16.0927 16.0927 17.2922 17.2922 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 0.7637 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 3772 PWs) bands (ev): -63.3233 -63.3233 -33.0908 -33.0908 -31.8862 -31.8862 -31.8850 -31.8850 0.8844 0.8844 0.8918 0.8918 1.3236 1.3236 1.3481 1.3481 1.3600 1.3600 6.9378 6.9378 10.4802 10.4802 12.1650 12.1650 12.6745 12.6745 12.7356 12.7356 13.0157 13.0157 13.1976 13.1976 13.6327 13.6327 13.8834 13.8834 14.5129 14.5129 14.5816 14.5816 15.1297 15.1297 15.4232 15.4232 15.8763 15.8763 15.9795 15.9795 16.0176 16.0176 17.4711 17.4711 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 3792 PWs) bands (ev): -63.3256 -63.3256 -33.0910 -33.0910 -31.8865 -31.8865 -31.8851 -31.8851 0.8831 0.8831 0.8923 0.8923 1.3225 1.3225 1.3461 1.3461 1.3644 1.3644 7.4158 7.4158 10.1958 10.1958 12.1886 12.1886 12.6462 12.6462 13.0908 13.0908 13.0948 13.0948 13.1559 13.1559 13.8606 13.8606 13.8913 13.8913 14.5098 14.5098 14.5584 14.5584 15.0265 15.0265 15.1955 15.1955 15.8366 15.8366 15.8602 15.8602 16.0385 16.0385 16.9016 16.9016 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 0.0021 0.0021 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 3783 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8866 -31.8866 -31.8852 -31.8852 0.8844 0.8844 0.8924 0.8924 1.3237 1.3237 1.3457 1.3457 1.3665 1.3665 7.9771 7.9771 10.1201 10.1201 11.7773 11.7773 12.3597 12.3597 13.1703 13.1703 13.1938 13.1938 13.3681 13.3681 13.7665 13.7665 13.8037 13.8037 14.5275 14.5275 14.5816 14.5816 15.1116 15.1116 15.2039 15.2039 15.7419 15.7419 15.9830 15.9830 16.0158 16.0158 16.4611 16.4611 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 0.6889 0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 3779 PWs) bands (ev): -63.3241 -63.3241 -33.0911 -33.0911 -31.8865 -31.8865 -31.8854 -31.8854 0.8876 0.8876 0.8920 0.8920 1.3262 1.3262 1.3477 1.3477 1.3645 1.3645 8.1959 8.1959 10.4511 10.4511 11.0295 11.0295 12.3544 12.3544 12.7668 12.7668 13.0871 13.0871 13.5629 13.5629 13.8249 13.8249 13.9433 13.9433 14.3746 14.3746 14.4919 14.4919 14.9329 14.9329 15.4408 15.4408 15.6114 15.6114 16.1258 16.1258 16.2426 16.2426 16.3439 16.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 3769 PWs) bands (ev): -63.3229 -63.3229 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8897 0.8897 0.8919 0.8919 1.3278 1.3278 1.3494 1.3494 1.3628 1.3628 7.9312 7.9312 10.2179 10.2179 11.2628 11.2628 12.2654 12.2654 12.6101 12.6101 13.0697 13.0697 13.5098 13.5098 13.8825 13.8825 14.0442 14.0442 14.2850 14.2850 14.4347 14.4347 14.7730 14.7730 15.6239 15.6239 15.6879 15.6879 16.0431 16.0431 16.2624 16.2624 16.4279 16.4279 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 0.9999 0.9999 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 3781 PWs) bands (ev): -63.3248 -63.3248 -33.0909 -33.0909 -31.8864 -31.8864 -31.8849 -31.8849 0.8889 0.8889 0.8925 0.8925 1.3274 1.3274 1.3483 1.3483 1.3644 1.3644 7.4094 7.4094 10.0099 10.0099 11.8572 11.8572 11.9611 11.9611 12.9200 12.9200 13.1156 13.1156 13.2187 13.2187 13.7549 13.7549 13.9045 13.9045 14.4216 14.4216 14.5733 14.5733 14.7690 14.7690 15.7923 15.7923 15.8334 15.8334 15.8848 15.8848 16.1496 16.1496 16.6554 16.6554 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 0.0517 0.0517 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3798 PWs) bands (ev): -63.3272 -63.3272 -33.0909 -33.0909 -31.8866 -31.8866 -31.8848 -31.8848 0.8892 0.8892 0.8935 0.8935 1.3276 1.3276 1.3480 1.3480 1.3678 1.3678 7.6811 7.6811 9.4265 9.4265 11.9540 11.9540 11.9597 11.9597 13.1084 13.1084 13.1208 13.1208 13.1479 13.1479 13.7766 13.7766 13.8365 13.8365 14.4944 14.4944 14.5599 14.5599 14.6903 14.6903 15.7812 15.7812 15.8226 15.8226 16.0019 16.0019 16.0367 16.0367 16.4219 16.4219 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 0.1092 0.1092 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 3768 PWs) bands (ev): -63.3231 -63.3231 -33.0909 -33.0909 -31.8865 -31.8865 -31.8849 -31.8849 0.8892 0.8892 0.8929 0.8929 1.3275 1.3275 1.3486 1.3486 1.3655 1.3655 7.6666 7.6666 9.7221 9.7221 11.7472 11.7472 12.1140 12.1140 12.9658 12.9658 13.0937 13.0937 13.2207 13.2207 13.8183 13.8183 13.9217 13.9217 14.4166 14.4166 14.4928 14.4928 14.7943 14.7943 15.7608 15.7608 15.8848 15.8848 15.9522 15.9522 16.0084 16.0084 16.4628 16.4628 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 0.3547 0.3547 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 3775 PWs) bands (ev): -63.3236 -63.3236 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8875 0.8875 0.8924 0.8924 1.3261 1.3261 1.3487 1.3487 1.3632 1.3632 7.7496 7.7496 10.1932 10.1932 11.4924 11.4924 12.5548 12.5548 12.6632 12.6632 13.0822 13.0822 13.4885 13.4885 13.6131 13.6131 14.0403 14.0403 14.3135 14.3135 14.4656 14.4656 15.0355 15.0355 15.5314 15.5314 15.8100 15.8100 15.9888 15.9888 16.0144 16.0144 16.5197 16.5197 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 3783 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8866 -31.8866 -31.8852 -31.8852 0.8844 0.8844 0.8924 0.8924 1.3237 1.3237 1.3457 1.3457 1.3665 1.3665 7.9771 7.9771 10.1201 10.1201 11.7773 11.7773 12.3597 12.3597 13.1703 13.1703 13.1938 13.1938 13.3681 13.3681 13.7665 13.7665 13.8037 13.8037 14.5275 14.5275 14.5816 14.5816 15.1116 15.1116 15.2039 15.2039 15.7419 15.7419 15.9830 15.9830 16.0158 16.0158 16.4611 16.4611 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 0.6889 0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3812 PWs) bands (ev): -63.3281 -63.3281 -33.0912 -33.0912 -31.8869 -31.8869 -31.8852 -31.8852 0.8829 0.8829 0.8923 0.8923 1.3225 1.3225 1.3440 1.3440 1.3687 1.3687 8.1255 8.1255 9.9707 9.9707 11.9598 11.9598 12.2199 12.2199 13.3299 13.3299 13.3356 13.3356 13.4411 13.4411 13.7192 13.7192 13.7730 13.7730 14.7293 14.7293 14.7599 14.7599 14.8016 14.8016 15.2863 15.2863 15.6970 15.6970 15.8523 15.8523 15.9760 15.9760 16.3348 16.3348 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 0.9835 0.9835 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 3762 PWs) bands (ev): -63.3228 -63.3228 -33.0905 -33.0905 -31.8854 -31.8854 -31.8848 -31.8848 0.8836 0.8836 0.8878 0.8878 1.3225 1.3225 1.3462 1.3462 1.3523 1.3523 5.9081 5.9081 11.2139 11.2139 12.2156 12.2156 12.2398 12.2398 12.7775 12.7775 12.9709 12.9709 13.0830 13.0830 13.5212 13.5212 13.6161 13.6161 14.9199 14.9199 15.0428 15.0428 15.1653 15.1653 15.7699 15.7699 15.9050 15.9050 16.0042 16.0042 16.1140 16.1140 18.7528 18.7528 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 0.2196 0.2196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3757 PWs) bands (ev): -63.3223 -63.3223 -33.0904 -33.0904 -31.8852 -31.8852 -31.8847 -31.8847 0.8836 0.8836 0.8860 0.8860 1.3221 1.3221 1.3448 1.3448 1.3505 1.3505 5.6964 5.6964 11.5804 11.5804 11.8184 11.8184 12.4294 12.4294 12.5632 12.5632 12.9567 12.9567 13.3014 13.3014 13.3600 13.3600 13.6047 13.6047 15.0537 15.0537 15.1235 15.1235 15.2352 15.2352 15.8763 15.8763 15.8952 15.8952 15.9771 15.9771 16.1593 16.1593 19.2732 19.2732 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 3770 PWs) bands (ev): -63.3234 -63.3234 -33.0907 -33.0907 -31.8859 -31.8859 -31.8849 -31.8849 0.8852 0.8852 0.8905 0.8905 1.3241 1.3241 1.3481 1.3481 1.3569 1.3569 6.5109 6.5109 10.8339 10.8339 12.1234 12.1234 12.3410 12.3410 12.7278 12.7278 13.0503 13.0503 13.2531 13.2531 13.4036 13.4036 13.7878 13.7878 14.5926 14.5926 14.7767 14.7767 15.0468 15.0468 15.6320 15.6320 15.8691 15.8691 15.9800 15.9800 16.1653 16.1653 18.1705 18.1705 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 3783 PWs) bands (ev): -63.3249 -63.3249 -33.0909 -33.0909 -31.8863 -31.8863 -31.8851 -31.8851 0.8879 0.8879 0.8921 0.8921 1.3264 1.3264 1.3493 1.3493 1.3614 1.3614 7.3678 7.3678 10.3962 10.3962 11.6777 11.6777 12.1996 12.1996 12.7360 12.7360 13.2375 13.2375 13.2625 13.2625 13.5924 13.5924 14.0310 14.0310 14.3345 14.3345 14.5202 14.5202 14.9179 14.9179 15.6049 15.6049 15.8568 15.8568 15.9343 15.9343 16.1600 16.1600 16.8922 16.8922 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 3782 PWs) bands (ev): -63.3246 -63.3246 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8896 0.8896 0.8922 0.8922 1.3275 1.3275 1.3497 1.3497 1.3633 1.3633 7.9356 7.9356 9.9649 9.9649 11.4418 11.4418 12.2460 12.2460 12.7138 12.7138 13.2098 13.2098 13.2577 13.2577 13.8522 13.8522 14.0988 14.0988 14.3029 14.3029 14.3990 14.3990 14.8398 14.8398 15.7206 15.7206 15.7438 15.7438 15.9798 15.9798 16.0542 16.0542 16.3950 16.3950 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 0.9134 0.9134 0.6578 0.6578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 3777 PWs) bands (ev): -63.3244 -63.3244 -33.0908 -33.0908 -31.8861 -31.8861 -31.8848 -31.8848 0.8868 0.8868 0.8912 0.8912 1.3254 1.3254 1.3477 1.3477 1.3605 1.3605 6.7630 6.7630 10.6242 10.6242 11.8489 11.8489 12.1923 12.1923 12.9438 12.9438 13.0315 13.0315 13.2336 13.2336 13.5206 13.5206 13.7779 13.7779 14.5778 14.5778 14.6650 14.6650 14.9830 14.9830 15.7367 15.7367 15.9104 15.9104 15.9367 15.9367 16.0927 16.0927 17.2922 17.2922 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 0.7637 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 3774 PWs) bands (ev): -63.3242 -63.3242 -33.0907 -33.0907 -31.8859 -31.8859 -31.8848 -31.8848 0.8864 0.8864 0.8899 0.8899 1.3250 1.3250 1.3469 1.3469 1.3581 1.3581 6.4481 6.4481 10.9844 10.9844 11.8245 11.8245 12.1677 12.1677 12.8376 12.8376 13.1330 13.1330 13.1862 13.1862 13.4060 13.4060 13.7174 13.7174 14.6156 14.6156 14.8884 14.8884 14.9208 14.9208 15.7892 15.7892 15.8723 15.8723 15.9180 15.9180 16.2239 16.2239 17.7916 17.7916 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 0.0641 0.0641 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 3770 PWs) bands (ev): -63.3234 -63.3234 -33.0907 -33.0907 -31.8859 -31.8859 -31.8849 -31.8849 0.8852 0.8852 0.8905 0.8905 1.3241 1.3241 1.3481 1.3481 1.3569 1.3569 6.5109 6.5109 10.8339 10.8339 12.1234 12.1234 12.3410 12.3410 12.7278 12.7278 13.0503 13.0503 13.2531 13.2531 13.4036 13.4036 13.7878 13.7878 14.5926 14.5926 14.7767 14.7767 15.0468 15.0468 15.6320 15.6320 15.8691 15.8691 15.9800 15.9800 16.1653 16.1653 18.1705 18.1705 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 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 3772 PWs) bands (ev): -63.3233 -63.3233 -33.0908 -33.0908 -31.8862 -31.8862 -31.8850 -31.8850 0.8844 0.8844 0.8918 0.8918 1.3236 1.3236 1.3481 1.3481 1.3600 1.3600 6.9378 6.9378 10.4802 10.4802 12.1650 12.1650 12.6745 12.6745 12.7356 12.7356 13.0157 13.0157 13.1976 13.1976 13.6327 13.6327 13.8834 13.8834 14.5129 14.5129 14.5816 14.5816 15.1297 15.1297 15.4232 15.4232 15.8763 15.8763 15.9795 15.9795 16.0176 16.0176 17.4711 17.4711 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 3765 PWs) bands (ev): -63.3223 -63.3223 -33.0910 -33.0910 -31.8864 -31.8864 -31.8851 -31.8851 0.8856 0.8856 0.8923 0.8923 1.3245 1.3245 1.3481 1.3481 1.3630 1.3630 7.6003 7.6003 10.2984 10.2984 11.8156 11.8156 12.4276 12.4276 12.8577 12.8577 13.2528 13.2528 13.2928 13.2928 13.5895 13.5895 14.0076 14.0076 14.4168 14.4168 14.4667 14.4667 15.0910 15.0910 15.3416 15.3416 15.8688 15.8688 15.9793 15.9793 16.0327 16.0327 16.9043 16.9043 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 3781 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8883 0.8883 0.8918 0.8918 1.3260 1.3260 1.3496 1.3496 1.3629 1.3629 8.1289 8.1289 10.4045 10.4045 11.1798 11.1798 12.2673 12.2673 12.7638 12.7638 13.2008 13.2008 13.4588 13.4588 13.6342 13.6342 14.0647 14.0647 14.3184 14.3184 14.5070 14.5070 14.9743 14.9743 15.5395 15.5395 15.7340 15.7340 15.9876 15.9876 16.1176 16.1176 16.3900 16.3900 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 0.7983 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 3780 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8895 0.8895 0.8915 0.8915 1.3269 1.3269 1.3506 1.3506 1.3615 1.3615 7.9944 7.9944 10.5201 10.5201 11.0824 11.0824 12.2483 12.2483 12.6174 12.6174 13.1729 13.1729 13.5635 13.5635 13.5818 13.5818 14.2388 14.2388 14.2971 14.2971 14.3724 14.3724 14.8235 14.8235 15.5585 15.5585 15.7506 15.7506 16.0226 16.0226 16.2826 16.2826 16.4794 16.4794 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 0.5383 0.5383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 3783 PWs) bands (ev): -63.3249 -63.3249 -33.0909 -33.0909 -31.8863 -31.8863 -31.8851 -31.8851 0.8879 0.8879 0.8921 0.8921 1.3264 1.3264 1.3493 1.3493 1.3614 1.3614 7.3678 7.3678 10.3962 10.3962 11.6777 11.6777 12.1996 12.1996 12.7360 12.7360 13.2375 13.2375 13.2625 13.2625 13.5924 13.5924 14.0310 14.0310 14.3345 14.3345 14.5202 14.5202 14.9179 14.9179 15.6049 15.6049 15.8568 15.8568 15.9343 15.9343 16.1600 16.1600 16.8922 16.8922 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 3768 PWs) bands (ev): -63.3231 -63.3231 -33.0909 -33.0909 -31.8865 -31.8865 -31.8849 -31.8849 0.8892 0.8892 0.8929 0.8929 1.3275 1.3275 1.3486 1.3486 1.3655 1.3655 7.6666 7.6666 9.7221 9.7221 11.7472 11.7472 12.1140 12.1140 12.9658 12.9658 13.0937 13.0937 13.2207 13.2207 13.8183 13.8183 13.9217 13.9217 14.4166 14.4166 14.4928 14.4928 14.7943 14.7943 15.7608 15.7608 15.8848 15.8848 15.9522 15.9522 16.0084 16.0084 16.4628 16.4628 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 0.3547 0.3547 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 3781 PWs) bands (ev): -63.3248 -63.3248 -33.0909 -33.0909 -31.8864 -31.8864 -31.8849 -31.8849 0.8889 0.8889 0.8925 0.8925 1.3274 1.3274 1.3483 1.3483 1.3644 1.3644 7.4094 7.4094 10.0099 10.0099 11.8572 11.8572 11.9611 11.9611 12.9200 12.9200 13.1156 13.1156 13.2187 13.2187 13.7549 13.7549 13.9045 13.9045 14.4216 14.4216 14.5733 14.5733 14.7690 14.7690 15.7923 15.7923 15.8334 15.8334 15.8848 15.8848 16.1496 16.1496 16.6554 16.6554 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 0.0517 0.0517 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 3783 PWs) bands (ev): -63.3249 -63.3249 -33.0909 -33.0909 -31.8863 -31.8863 -31.8851 -31.8851 0.8879 0.8879 0.8921 0.8921 1.3264 1.3264 1.3493 1.3493 1.3614 1.3614 7.3678 7.3678 10.3962 10.3962 11.6777 11.6777 12.1996 12.1996 12.7360 12.7360 13.2375 13.2375 13.2625 13.2625 13.5924 13.5924 14.0310 14.0310 14.3345 14.3345 14.5202 14.5202 14.9179 14.9179 15.6049 15.6049 15.8568 15.8568 15.9343 15.9343 16.1600 16.1600 16.8922 16.8922 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 3765 PWs) bands (ev): -63.3223 -63.3223 -33.0910 -33.0910 -31.8864 -31.8864 -31.8851 -31.8851 0.8856 0.8856 0.8923 0.8923 1.3245 1.3245 1.3481 1.3481 1.3630 1.3630 7.6003 7.6003 10.2984 10.2984 11.8156 11.8156 12.4276 12.4276 12.8577 12.8577 13.2528 13.2528 13.2928 13.2928 13.5895 13.5895 14.0076 14.0076 14.4168 14.4168 14.4667 14.4667 15.0910 15.0910 15.3416 15.3416 15.8688 15.8688 15.9793 15.9793 16.0327 16.0327 16.9043 16.9043 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 3783 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8866 -31.8866 -31.8852 -31.8852 0.8844 0.8844 0.8924 0.8924 1.3237 1.3237 1.3457 1.3457 1.3665 1.3665 7.9771 7.9771 10.1201 10.1201 11.7773 11.7773 12.3597 12.3597 13.1703 13.1703 13.1938 13.1938 13.3681 13.3681 13.7665 13.7665 13.8037 13.8037 14.5275 14.5275 14.5816 14.5816 15.1116 15.1116 15.2039 15.2039 15.7419 15.7419 15.9830 15.9830 16.0158 16.0158 16.4611 16.4611 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 0.6889 0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 3794 PWs) bands (ev): -63.3259 -63.3259 -33.0911 -33.0911 -31.8867 -31.8867 -31.8853 -31.8853 0.8856 0.8856 0.8922 0.8922 1.3243 1.3243 1.3465 1.3465 1.3660 1.3660 8.1987 8.1987 10.2101 10.2101 11.5859 11.5859 12.1354 12.1354 13.1826 13.1826 13.2118 13.2118 13.3787 13.3787 13.7458 13.7458 13.7808 13.7808 14.3825 14.3825 14.7321 14.7321 15.1280 15.1280 15.2947 15.2947 15.7222 15.7222 15.9633 15.9633 16.1565 16.1565 16.2213 16.2213 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 0.9041 0.9041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 3781 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8883 0.8883 0.8918 0.8918 1.3260 1.3260 1.3496 1.3496 1.3629 1.3629 8.1289 8.1289 10.4045 10.4045 11.1798 11.1798 12.2673 12.2673 12.7638 12.7638 13.2008 13.2008 13.4588 13.4588 13.6342 13.6342 14.0647 14.0647 14.3184 14.3184 14.5070 14.5070 14.9743 14.9743 15.5395 15.5395 15.7340 15.7340 15.9876 15.9876 16.1176 16.1176 16.3900 16.3900 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 0.7983 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 3782 PWs) bands (ev): -63.3246 -63.3246 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8896 0.8896 0.8922 0.8922 1.3275 1.3275 1.3497 1.3497 1.3633 1.3633 7.9356 7.9356 9.9649 9.9649 11.4418 11.4418 12.2460 12.2460 12.7138 12.7138 13.2098 13.2098 13.2577 13.2577 13.8522 13.8522 14.0988 14.0988 14.3029 14.3029 14.3990 14.3990 14.8398 14.8398 15.7206 15.7206 15.7438 15.7438 15.9798 15.9798 16.0542 16.0542 16.3950 16.3950 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 0.9134 0.9134 0.6578 0.6578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 3775 PWs) bands (ev): -63.3236 -63.3236 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8875 0.8875 0.8924 0.8924 1.3261 1.3261 1.3487 1.3487 1.3632 1.3632 7.7496 7.7496 10.1932 10.1932 11.4924 11.4924 12.5548 12.5548 12.6632 12.6632 13.0822 13.0822 13.4885 13.4885 13.6131 13.6131 14.0403 14.0403 14.3135 14.3135 14.4656 14.4656 15.0355 15.0355 15.5314 15.5314 15.8100 15.8100 15.9888 15.9888 16.0144 16.0144 16.5197 16.5197 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 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 3783 PWs) bands (ev): -63.3249 -63.3249 -33.0909 -33.0909 -31.8863 -31.8863 -31.8851 -31.8851 0.8879 0.8879 0.8921 0.8921 1.3264 1.3264 1.3493 1.3493 1.3614 1.3614 7.3678 7.3678 10.3962 10.3962 11.6777 11.6777 12.1996 12.1996 12.7360 12.7360 13.2375 13.2375 13.2625 13.2625 13.5924 13.5924 14.0310 14.0310 14.3345 14.3345 14.5202 14.5202 14.9179 14.9179 15.6049 15.6049 15.8568 15.8568 15.9343 15.9343 16.1600 16.1600 16.8922 16.8922 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 3775 PWs) bands (ev): -63.3240 -63.3240 -33.0909 -33.0909 -31.8862 -31.8862 -31.8851 -31.8851 0.8884 0.8884 0.8916 0.8916 1.3271 1.3271 1.3490 1.3490 1.3606 1.3606 7.2147 7.2147 10.6409 10.6409 11.7043 11.7043 11.9645 11.9645 12.6642 12.6642 13.1117 13.1117 13.3995 13.3995 13.7085 13.7085 13.8749 13.8749 14.3492 14.3492 14.6115 14.6115 14.7865 14.7865 15.6423 15.6423 15.8170 15.8170 15.9374 15.9374 16.3159 16.3159 17.3263 17.3263 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 0.9997 0.9997 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 3781 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8883 0.8883 0.8918 0.8918 1.3260 1.3260 1.3496 1.3496 1.3629 1.3629 8.1289 8.1289 10.4045 10.4045 11.1798 11.1798 12.2673 12.2673 12.7638 12.7638 13.2008 13.2008 13.4588 13.4588 13.6342 13.6342 14.0647 14.0647 14.3184 14.3184 14.5070 14.5070 14.9743 14.9743 15.5395 15.5395 15.7340 15.7340 15.9876 15.9876 16.1176 16.1176 16.3900 16.3900 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 0.7983 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 3736 PWs) bands (ev): -63.3184 -63.3184 -33.0910 -33.0910 -31.8862 -31.8862 -31.8854 -31.8854 0.8895 0.8895 0.8909 0.8909 1.3256 1.3256 1.3515 1.3515 1.3615 1.3615 8.2790 8.2790 10.8377 10.8377 10.8477 10.8477 11.9982 11.9982 12.8938 12.8938 13.3779 13.3779 13.3889 13.3889 13.4438 13.4438 14.1117 14.1117 14.1824 14.1824 14.7132 14.7132 14.9879 14.9879 15.6939 15.6939 15.8805 15.8805 15.8993 15.8993 15.9357 15.9357 16.4046 16.4046 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 0.9869 0.9869 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 3769 PWs) bands (ev): -63.3229 -63.3229 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8897 0.8897 0.8919 0.8919 1.3278 1.3278 1.3494 1.3494 1.3628 1.3628 7.9312 7.9312 10.2179 10.2179 11.2628 11.2628 12.2654 12.2654 12.6101 12.6101 13.0697 13.0697 13.5098 13.5098 13.8825 13.8825 14.0442 14.0442 14.2850 14.2850 14.4347 14.4347 14.7730 14.7730 15.6239 15.6239 15.6879 15.6879 16.0431 16.0431 16.2624 16.2624 16.4279 16.4279 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 0.9999 0.9999 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 3782 PWs) bands (ev): -63.3246 -63.3246 -33.0910 -33.0910 -31.8864 -31.8864 -31.8852 -31.8852 0.8896 0.8896 0.8922 0.8922 1.3275 1.3275 1.3497 1.3497 1.3633 1.3633 7.9356 7.9356 9.9649 9.9649 11.4418 11.4418 12.2460 12.2460 12.7138 12.7138 13.2098 13.2098 13.2577 13.2577 13.8522 13.8522 14.0988 14.0988 14.3029 14.3029 14.3990 14.3990 14.8398 14.8398 15.7206 15.7206 15.7438 15.7438 15.9798 15.9798 16.0542 16.0542 16.3950 16.3950 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 0.9134 0.9134 0.6578 0.6578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 3780 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8895 0.8895 0.8915 0.8915 1.3269 1.3269 1.3506 1.3506 1.3615 1.3615 7.9944 7.9944 10.5201 10.5201 11.0824 11.0824 12.2483 12.2483 12.6174 12.6174 13.1729 13.1729 13.5635 13.5635 13.5818 13.5818 14.2388 14.2388 14.2971 14.2971 14.3724 14.3724 14.8235 14.8235 15.5585 15.5585 15.7506 15.7506 16.0226 16.0226 16.2826 16.2826 16.4794 16.4794 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 0.5383 0.5383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 3781 PWs) bands (ev): -63.3244 -63.3244 -33.0911 -33.0911 -31.8864 -31.8864 -31.8854 -31.8854 0.8883 0.8883 0.8918 0.8918 1.3260 1.3260 1.3496 1.3496 1.3629 1.3629 8.1289 8.1289 10.4045 10.4045 11.1798 11.1798 12.2673 12.2673 12.7638 12.7638 13.2008 13.2008 13.4588 13.4588 13.6342 13.6342 14.0647 14.0647 14.3184 14.3184 14.5070 14.5070 14.9743 14.9743 15.5395 15.5395 15.7340 15.7340 15.9876 15.9876 16.1176 16.1176 16.3900 16.3900 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 0.7983 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 3779 PWs) bands (ev): -63.3241 -63.3241 -33.0911 -33.0911 -31.8865 -31.8865 -31.8854 -31.8854 0.8876 0.8876 0.8920 0.8920 1.3262 1.3262 1.3477 1.3477 1.3645 1.3645 8.1959 8.1959 10.4511 10.4511 11.0295 11.0295 12.3544 12.3544 12.7668 12.7668 13.0871 13.0871 13.5629 13.5629 13.8249 13.8249 13.9433 13.9433 14.3746 14.3746 14.4919 14.4919 14.9329 14.9329 15.4408 15.4408 15.6114 15.6114 16.1258 16.1258 16.2426 16.2426 16.3439 16.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7527 ev ! total energy = -498.31188477 Ry Harris-Foulkes estimate = -498.31188477 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.58943668 Ry hartree contribution = 122.52023686 Ry xc contribution = -127.94005029 Ry ewald contribution = -341.30208235 Ry smearing contrib. (-TS) = -0.00055231 Ry convergence has been achieved in 17 iterations Writing output data file MnGaFe2.save init_run : 3.21s CPU 3.35s WALL ( 1 calls) electrons : 126.81s CPU 130.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 107.90s CPU 110.77s WALL ( 17 calls) sum_band : 17.89s CPU 18.15s WALL ( 17 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 18 calls) v_h : 0.01s CPU 0.00s WALL ( 18 calls) v_xc : 0.04s CPU 0.05s WALL ( 18 calls) newd : 0.97s CPU 0.98s WALL ( 18 calls) mix_rho : 0.04s CPU 0.03s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 2275 calls) cegterg : 103.12s CPU 104.60s WALL ( 1105 calls) Called by sum_band: sum_band:bec : 3.26s CPU 3.49s WALL ( 1105 calls) addusdens : 0.38s CPU 0.37s WALL ( 17 calls) Called by *egterg: h_psi : 71.76s CPU 72.95s WALL ( 4362 calls) s_psi : 3.19s CPU 3.16s WALL ( 4362 calls) g_psi : 0.08s CPU 0.12s WALL ( 3192 calls) cdiaghg : 22.72s CPU 22.99s WALL ( 4297 calls) cegterg:over : 2.51s CPU 2.51s WALL ( 3192 calls) cegterg:upda : 2.05s CPU 2.03s WALL ( 3192 calls) cegterg:last : 0.70s CPU 0.76s WALL ( 1105 calls) cdiaghg:chol : 1.35s CPU 1.34s WALL ( 4297 calls) cdiaghg:inve : 0.75s CPU 0.80s WALL ( 4297 calls) cdiaghg:para : 1.26s CPU 1.33s WALL ( 8594 calls) Called by h_psi: h_psi:vloc : 63.35s CPU 64.31s WALL ( 4362 calls) h_psi:vnl : 8.26s CPU 8.48s WALL ( 4362 calls) add_vuspsi : 4.17s CPU 4.40s WALL ( 4362 calls) General routines calbec : 5.60s CPU 5.32s WALL ( 5467 calls) fft : 0.06s CPU 0.07s WALL ( 338 calls) fftw : 71.68s CPU 72.83s WALL ( 716344 calls) Parallel routines fft_scatter : 23.59s CPU 24.08s WALL ( 716682 calls) PWSCF : 2m14.66s CPU 2m20.93s WALL This run was terminated on: 18: 6:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=