Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:29 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 73 21 6 2482 388 66 Max 74 22 7 2485 408 69 Sum 2647 769 241 89385 14361 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.6981 a.u. unit-cell volume = 322.5746 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 7.698067 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 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) V 13.00 50.94150 V( 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: 89385 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 112, 40) NL pseudopotentials 0.12 Mb ( 56, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2483) G-vector shells 0.00 Mb ( 584) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 112, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 31.99576, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.1 secs total energy = -273.04072551 Ry Harris-Foulkes estimate = -273.25360048 Ry estimated scf accuracy < 0.30870034 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-04, avg # of iterations = 4.1 total cpu time spent up to now is 16.6 secs total energy = -272.94833038 Ry Harris-Foulkes estimate = -273.34811900 Ry estimated scf accuracy < 1.04772120 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.9 secs total energy = -273.08429563 Ry Harris-Foulkes estimate = -273.26250177 Ry estimated scf accuracy < 1.23980319 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.7 secs total energy = -273.16716985 Ry Harris-Foulkes estimate = -273.17928681 Ry estimated scf accuracy < 0.04677143 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.2 total cpu time spent up to now is 29.6 secs total energy = -273.17444198 Ry Harris-Foulkes estimate = -273.17459619 Ry estimated scf accuracy < 0.00048257 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 6.0 total cpu time spent up to now is 35.8 secs total energy = -273.17513934 Ry Harris-Foulkes estimate = -273.17522975 Ry estimated scf accuracy < 0.00029750 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-07, avg # of iterations = 2.2 total cpu time spent up to now is 39.1 secs total energy = -273.17515030 Ry Harris-Foulkes estimate = -273.17516529 Ry estimated scf accuracy < 0.00005000 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 4.0 total cpu time spent up to now is 43.7 secs total energy = -273.17516722 Ry Harris-Foulkes estimate = -273.17517287 Ry estimated scf accuracy < 0.00003329 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 46.5 secs total energy = -273.17516669 Ry Harris-Foulkes estimate = -273.17516841 Ry estimated scf accuracy < 0.00000780 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 3.7 total cpu time spent up to now is 50.6 secs total energy = -273.17516852 Ry Harris-Foulkes estimate = -273.17516855 Ry estimated scf accuracy < 0.00000059 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 3.1 total cpu time spent up to now is 54.1 secs total energy = -273.17516847 Ry Harris-Foulkes estimate = -273.17516858 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.2 total cpu time spent up to now is 57.3 secs total energy = -273.17516852 Ry Harris-Foulkes estimate = -273.17516852 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 4.7 total cpu time spent up to now is 62.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -50.7884 -50.7884 -25.1669 -25.1669 -24.3359 -24.3359 -24.3359 -24.3359 4.3778 4.3778 10.4560 10.4560 10.4560 10.4560 10.8049 10.8049 10.8049 10.8049 10.8322 10.8322 12.1391 12.1391 12.1391 12.1391 12.1414 12.1414 13.7864 13.7864 13.7864 13.7864 13.8431 13.8431 14.1789 14.1789 14.1789 14.1789 15.0855 15.0855 15.0855 15.0855 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 0.0643 0.0643 0.0642 0.0642 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1829 PWs) bands (ev): -50.7882 -50.7882 -25.1673 -25.1673 -24.3369 -24.3369 -24.3360 -24.3360 4.6037 4.6037 10.3914 10.3914 10.3966 10.3966 10.6812 10.6812 11.0046 11.0046 11.0195 11.0195 12.0666 12.0666 12.0970 12.0970 12.0989 12.0989 13.5098 13.5098 13.5805 13.5805 13.6077 13.6077 14.3432 14.3432 14.3518 14.3518 15.0338 15.0338 15.0394 15.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1820 PWs) bands (ev): -50.7880 -50.7880 -25.1683 -25.1683 -24.3391 -24.3391 -24.3362 -24.3362 5.2573 5.2573 10.2123 10.2123 10.3778 10.3778 10.3895 10.3895 11.3551 11.3551 11.3653 11.3653 11.6925 11.6925 12.0170 12.0170 12.0255 12.0255 13.1685 13.1685 13.2333 13.2333 13.2534 13.2534 14.5102 14.5102 14.5207 14.5207 14.9828 14.9828 14.9951 14.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1832 PWs) bands (ev): -50.7877 -50.7877 -25.1693 -25.1693 -24.3414 -24.3414 -24.3364 -24.3364 6.2581 6.2581 9.1300 9.1300 10.4425 10.4425 10.4598 10.4598 11.5724 11.5724 11.6164 11.6164 11.6245 11.6245 12.0105 12.0105 12.0439 12.0439 12.8487 12.8487 12.8923 12.8923 13.0074 13.0074 14.5288 14.5288 14.5482 14.5482 15.0553 15.0553 15.0561 15.0561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1802 PWs) bands (ev): -50.7876 -50.7876 -25.1698 -25.1698 -24.3423 -24.3423 -24.3365 -24.3365 7.1688 7.1688 8.1223 8.1223 10.4859 10.4859 10.5064 10.5064 11.6612 11.6612 11.6878 11.6878 11.7431 11.7431 12.0555 12.0555 12.1022 12.1022 12.6708 12.6708 12.7348 12.7348 12.8110 12.8110 14.5153 14.5153 14.5383 14.5383 15.1045 15.1045 15.1125 15.1125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1829 PWs) bands (ev): -50.7882 -50.7882 -25.1673 -25.1673 -24.3369 -24.3369 -24.3360 -24.3360 4.6037 4.6037 10.3914 10.3914 10.3966 10.3966 10.6812 10.6812 11.0046 11.0046 11.0195 11.0195 12.0666 12.0666 12.0970 12.0970 12.0989 12.0989 13.5098 13.5098 13.5805 13.5805 13.6077 13.6077 14.3432 14.3432 14.3518 14.3518 15.0338 15.0338 15.0394 15.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1828 PWs) bands (ev): -50.7882 -50.7882 -25.1674 -25.1674 -24.3370 -24.3370 -24.3362 -24.3362 4.6781 4.6781 10.1202 10.1202 10.5949 10.5949 10.9190 10.9190 10.9371 10.9371 10.9793 10.9793 11.8274 11.8274 12.2078 12.2078 12.2092 12.2092 13.4799 13.4799 13.5618 13.5618 13.6036 13.6036 14.1726 14.1726 14.4594 14.4594 14.9427 14.9427 15.0719 15.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1815 PWs) bands (ev): -50.7880 -50.7880 -25.1682 -25.1682 -24.3387 -24.3387 -24.3365 -24.3365 5.1857 5.1857 9.8718 9.8718 10.6505 10.6505 10.7708 10.7708 11.1992 11.1992 11.3157 11.3157 11.4776 11.4776 12.1518 12.1518 12.2461 12.2461 13.1977 13.1977 13.2653 13.2653 13.3736 13.3736 14.2639 14.2639 14.6242 14.6242 14.8174 14.8174 15.0227 15.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1824 PWs) bands (ev): -50.7877 -50.7877 -25.1693 -25.1693 -24.3408 -24.3408 -24.3368 -24.3368 6.0624 6.0624 9.4315 9.4315 10.3554 10.3554 10.6817 10.6817 11.3229 11.3229 11.4867 11.4867 11.6922 11.6922 12.0018 12.0018 12.2638 12.2638 12.8464 12.8464 12.9018 12.9018 13.2505 13.2505 14.3829 14.3829 14.6717 14.6717 14.8466 14.8466 15.0107 15.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1809 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3421 -24.3421 -24.3370 -24.3370 7.0945 7.0945 8.4447 8.4447 10.2650 10.2650 10.6491 10.6491 11.4463 11.4463 11.6176 11.6176 11.7854 11.7854 12.1958 12.1958 12.2503 12.2503 12.6337 12.6337 12.6983 12.6983 12.9667 12.9667 14.4826 14.4826 14.5799 14.5799 15.0061 15.0061 15.0186 15.0186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1811 PWs) bands (ev): -50.7876 -50.7876 -25.1697 -25.1697 -24.3418 -24.3418 -24.3370 -24.3370 6.7678 6.7678 8.8004 8.8004 10.3679 10.3679 10.4974 10.4974 11.3745 11.3745 11.6562 11.6562 11.7532 11.7532 12.0530 12.0530 12.3496 12.3496 12.6519 12.6519 12.7673 12.7673 13.0026 13.0026 14.4584 14.4584 14.6164 14.6164 14.9248 14.9248 15.0847 15.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1829 PWs) bands (ev): -50.7878 -50.7878 -25.1689 -25.1689 -24.3401 -24.3401 -24.3367 -24.3367 5.7355 5.7355 9.7889 9.7889 10.3278 10.3278 10.6613 10.6613 11.2223 11.2223 11.5520 11.5520 11.6389 11.6389 11.8172 11.8172 12.3182 12.3182 12.9055 12.9055 13.0687 13.0687 13.2291 13.2291 14.3324 14.3324 14.7573 14.7573 14.8768 14.8768 14.9868 14.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1807 PWs) bands (ev): -50.7880 -50.7880 -25.1679 -25.1679 -24.3381 -24.3381 -24.3363 -24.3363 4.9709 4.9709 10.2322 10.2322 10.2766 10.2766 10.8806 10.8806 11.0188 11.0188 11.3026 11.3026 11.7608 11.7608 11.9345 11.9345 12.2546 12.2546 13.3104 13.3104 13.3589 13.3589 13.3875 13.3875 14.2508 14.2508 14.6519 14.6519 14.9359 14.9359 14.9951 14.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1820 PWs) bands (ev): -50.7880 -50.7880 -25.1683 -25.1683 -24.3391 -24.3391 -24.3362 -24.3362 5.2573 5.2573 10.2123 10.2123 10.3778 10.3778 10.3895 10.3895 11.3551 11.3551 11.3653 11.3653 11.6925 11.6925 12.0170 12.0170 12.0255 12.0255 13.1685 13.1685 13.2333 13.2333 13.2534 13.2534 14.5102 14.5102 14.5207 14.5207 14.9828 14.9828 14.9951 14.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1815 PWs) bands (ev): -50.7880 -50.7880 -25.1682 -25.1682 -24.3387 -24.3387 -24.3365 -24.3365 5.1857 5.1857 9.8718 9.8718 10.6505 10.6505 10.7708 10.7708 11.1992 11.1992 11.3157 11.3157 11.4776 11.4776 12.1518 12.1518 12.2461 12.2461 13.1977 13.1977 13.2653 13.2653 13.3736 13.3736 14.2639 14.2639 14.6242 14.6242 14.8174 14.8174 15.0227 15.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1812 PWs) bands (ev): -50.7878 -50.7878 -25.1688 -25.1688 -24.3396 -24.3396 -24.3369 -24.3369 5.5322 5.5322 9.4921 9.4921 10.9813 10.9813 11.0427 11.0427 11.1680 11.1680 11.2235 11.2235 11.2433 11.2433 12.4237 12.4237 12.4281 12.4281 13.0854 13.0854 13.1239 13.1239 13.3976 13.3976 14.1575 14.1575 14.5445 14.5445 14.5679 14.5679 15.0174 15.0174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1805 PWs) bands (ev): -50.7876 -50.7876 -25.1696 -25.1696 -24.3410 -24.3410 -24.3374 -24.3374 6.2413 6.2413 9.2198 9.2198 10.4991 10.4991 11.1083 11.1083 11.1129 11.1129 11.4706 11.4706 11.6056 11.6056 12.3170 12.3170 12.4997 12.4997 12.8294 12.8294 12.8863 12.8863 13.4368 13.4368 14.2290 14.2290 14.4365 14.4365 14.6145 14.6145 14.9461 14.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1804 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3380 -24.3380 7.1367 7.1367 8.8930 8.8930 9.9330 9.9330 11.0780 11.0780 11.0877 11.0877 11.5839 11.5839 12.0226 12.0226 12.1149 12.1149 12.3921 12.3921 12.6703 12.6703 12.7545 12.7545 13.2695 13.2695 14.3325 14.3325 14.5933 14.5933 14.7887 14.7887 14.8542 14.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1812 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3418 -24.3418 -24.3382 -24.3382 7.3642 7.3642 8.8666 8.8666 9.7936 9.7936 10.8161 10.8161 11.0491 11.0491 11.5868 11.5868 12.0816 12.0816 12.3474 12.3474 12.4000 12.4000 12.5383 12.5383 12.7406 12.7406 12.9766 12.9766 14.4915 14.4915 14.5307 14.5307 14.7232 14.7232 15.0968 15.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1697 -25.1697 -24.3411 -24.3411 -24.3377 -24.3377 6.5323 6.5323 9.4446 9.4446 10.1853 10.1853 10.4975 10.4975 11.0648 11.0648 11.6399 11.6399 11.8768 11.8768 12.0252 12.0252 12.4461 12.4461 12.7022 12.7022 12.8201 12.8201 13.0988 13.0988 14.3775 14.3775 14.7168 14.7168 14.7582 14.7582 15.0519 15.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1829 PWs) bands (ev): -50.7878 -50.7878 -25.1689 -25.1689 -24.3401 -24.3401 -24.3367 -24.3367 5.7355 5.7355 9.7889 9.7889 10.3278 10.3278 10.6613 10.6613 11.2223 11.2223 11.5520 11.5520 11.6389 11.6389 11.8172 11.8172 12.3182 12.3182 12.9055 12.9055 13.0687 13.0687 13.2291 13.2291 14.3324 14.3324 14.7573 14.7573 14.8768 14.8768 14.9868 14.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1832 PWs) bands (ev): -50.7877 -50.7877 -25.1693 -25.1693 -24.3414 -24.3414 -24.3364 -24.3364 6.2581 6.2581 9.1300 9.1300 10.4425 10.4425 10.4598 10.4598 11.5724 11.5724 11.6164 11.6164 11.6245 11.6245 12.0105 12.0105 12.0439 12.0439 12.8487 12.8487 12.8923 12.8923 13.0074 13.0074 14.5288 14.5288 14.5482 14.5482 15.0553 15.0553 15.0561 15.0561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1824 PWs) bands (ev): -50.7877 -50.7877 -25.1693 -25.1693 -24.3408 -24.3408 -24.3368 -24.3368 6.0624 6.0624 9.4315 9.4315 10.3554 10.3554 10.6817 10.6817 11.3229 11.3229 11.4867 11.4867 11.6922 11.6922 12.0018 12.0018 12.2638 12.2638 12.8464 12.8464 12.9018 12.9018 13.2505 13.2505 14.3829 14.3829 14.6717 14.6717 14.8466 14.8466 15.0107 15.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1805 PWs) bands (ev): -50.7876 -50.7876 -25.1696 -25.1696 -24.3410 -24.3410 -24.3374 -24.3374 6.2413 6.2413 9.2198 9.2198 10.4991 10.4991 11.1083 11.1083 11.1129 11.1129 11.4706 11.4706 11.6056 11.6056 12.3170 12.3170 12.4997 12.4997 12.8294 12.8294 12.8863 12.8863 13.4368 13.4368 14.2290 14.2290 14.4365 14.4365 14.6145 14.6145 14.9461 14.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1796 PWs) bands (ev): -50.7875 -50.7875 -25.1701 -25.1701 -24.3420 -24.3420 -24.3376 -24.3376 6.7457 6.7457 8.9258 8.9258 10.3467 10.3467 11.0070 11.0070 11.4941 11.4941 11.5912 11.5912 11.6119 11.6119 12.4905 12.4905 12.4931 12.4931 12.9787 12.9787 13.0125 13.0125 13.5013 13.5013 14.0146 14.0146 14.1427 14.1427 14.4925 14.4925 14.8786 14.8786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1796 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3425 -24.3425 -24.3380 -24.3380 7.3816 7.3816 8.7999 8.7999 10.0122 10.0122 10.7732 10.7732 11.6123 11.6123 11.7192 11.7192 11.8640 11.8640 12.2040 12.2040 12.3244 12.3244 12.9967 12.9967 13.0497 13.0497 13.4776 13.4776 14.0221 14.0221 14.4459 14.4459 14.4848 14.4848 14.7631 14.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1790 PWs) bands (ev): -50.7873 -50.7873 -25.1705 -25.1705 -24.3421 -24.3421 -24.3386 -24.3386 7.6671 7.6671 9.0413 9.0413 9.4867 9.4867 10.7746 10.7746 11.3343 11.3343 11.5893 11.5893 12.1288 12.1288 12.2477 12.2477 12.3137 12.3137 12.7671 12.7671 12.8801 12.8801 13.1234 13.1234 14.2582 14.2582 14.5124 14.5124 14.6492 14.6492 15.1759 15.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1812 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3418 -24.3418 -24.3382 -24.3382 7.3642 7.3642 8.8666 8.8666 9.7936 9.7936 10.8161 10.8161 11.0491 11.0491 11.5868 11.5868 12.0816 12.0816 12.3474 12.3474 12.4000 12.4000 12.5383 12.5383 12.7406 12.7406 12.9766 12.9766 14.4915 14.4915 14.5307 14.5307 14.7232 14.7232 15.0968 15.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1811 PWs) bands (ev): -50.7876 -50.7876 -25.1697 -25.1697 -24.3418 -24.3418 -24.3370 -24.3370 6.7678 6.7678 8.8004 8.8004 10.3679 10.3679 10.4974 10.4974 11.3745 11.3745 11.6562 11.6562 11.7532 11.7532 12.0530 12.0530 12.3496 12.3496 12.6519 12.6519 12.7673 12.7673 13.0026 13.0026 14.4584 14.4584 14.6164 14.6164 14.9248 14.9248 15.0847 15.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1802 PWs) bands (ev): -50.7876 -50.7876 -25.1698 -25.1698 -24.3423 -24.3423 -24.3365 -24.3365 7.1688 7.1688 8.1223 8.1223 10.4859 10.4859 10.5064 10.5064 11.6612 11.6612 11.6878 11.6878 11.7431 11.7431 12.0555 12.0555 12.1022 12.1022 12.6708 12.6708 12.7348 12.7348 12.8110 12.8110 14.5153 14.5153 14.5383 14.5383 15.1045 15.1045 15.1124 15.1124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1809 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3421 -24.3421 -24.3370 -24.3370 7.0945 7.0945 8.4447 8.4447 10.2650 10.2650 10.6491 10.6491 11.4463 11.4463 11.6176 11.6176 11.7854 11.7854 12.1958 12.1958 12.2503 12.2503 12.6337 12.6337 12.6983 12.6983 12.9666 12.9666 14.4826 14.4826 14.5799 14.5799 15.0061 15.0061 15.0186 15.0186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1804 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3380 -24.3380 7.1367 7.1367 8.8930 8.8930 9.9330 9.9330 11.0780 11.0780 11.0877 11.0877 11.5839 11.5839 12.0226 12.0226 12.1149 12.1149 12.3921 12.3921 12.6703 12.6703 12.7545 12.7545 13.2695 13.2695 14.3325 14.3325 14.5933 14.5933 14.7887 14.7887 14.8542 14.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1796 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3425 -24.3425 -24.3380 -24.3380 7.3816 7.3816 8.7999 8.7999 10.0122 10.0122 10.7732 10.7732 11.6123 11.6123 11.7192 11.7192 11.8640 11.8640 12.2040 12.2040 12.3244 12.3244 12.9967 12.9967 13.0497 13.0497 13.4776 13.4776 14.0221 14.0221 14.4459 14.4459 14.4848 14.4848 14.7631 14.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1772 PWs) bands (ev): -50.7873 -50.7873 -25.1706 -25.1706 -24.3430 -24.3430 -24.3378 -24.3378 7.5652 7.5652 8.6343 8.6343 10.0835 10.0835 10.6328 10.6328 11.7905 11.7905 11.8267 11.8267 11.8527 11.8527 12.2379 12.2379 12.2545 12.2545 13.3270 13.3270 13.3434 13.3434 13.5787 13.5787 13.7078 13.7078 14.1368 14.1368 14.4270 14.4270 14.7237 14.7237 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 0.9569 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1815 PWs) bands (ev): -50.7880 -50.7880 -25.1682 -25.1682 -24.3387 -24.3387 -24.3365 -24.3365 5.1857 5.1857 9.8718 9.8718 10.6505 10.6505 10.7708 10.7708 11.1992 11.1992 11.3157 11.3157 11.4776 11.4776 12.1518 12.1518 12.2461 12.2461 13.1977 13.1977 13.2653 13.2653 13.3736 13.3736 14.2639 14.2639 14.6242 14.6242 14.8174 14.8174 15.0227 15.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1807 PWs) bands (ev): -50.7880 -50.7880 -25.1679 -25.1679 -24.3381 -24.3381 -24.3363 -24.3363 4.9709 4.9709 10.2322 10.2322 10.2766 10.2766 10.8806 10.8806 11.0188 11.0188 11.3026 11.3026 11.7608 11.7608 11.9345 11.9345 12.2546 12.2546 13.3104 13.3104 13.3589 13.3589 13.3875 13.3875 14.2508 14.2508 14.6519 14.6519 14.9359 14.9359 14.9951 14.9951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1816 PWs) bands (ev): -50.7878 -50.7878 -25.1691 -25.1691 -24.3401 -24.3401 -24.3370 -24.3370 5.7995 5.7995 9.5709 9.5709 10.6444 10.6444 10.7830 10.7830 11.0708 11.0708 11.4824 11.4824 11.5968 11.5968 11.9983 11.9983 12.4487 12.4487 12.8958 12.8958 13.0294 13.0294 13.3260 13.3260 14.2590 14.2590 14.6655 14.6655 14.7829 14.7829 14.9510 14.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3414 -24.3414 -24.3377 -24.3377 6.7020 6.7020 9.1645 9.1645 10.1359 10.1359 10.7414 10.7414 11.1415 11.1415 11.7295 11.7295 11.8039 11.8039 11.9827 11.9827 12.5523 12.5523 12.6237 12.6237 12.7715 12.7715 13.1916 13.1916 14.3853 14.3853 14.6114 14.6114 14.8253 14.8253 14.9600 14.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1808 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3379 -24.3379 7.4045 7.4045 8.5948 8.5948 9.9519 9.9519 10.8099 10.8099 11.1610 11.1610 11.7560 11.7560 11.7774 11.7774 12.3285 12.3285 12.4608 12.4608 12.5527 12.5527 12.6483 12.6483 13.0256 13.0256 14.4940 14.4940 14.5508 14.5508 14.8716 14.8716 14.9473 14.9473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1824 PWs) bands (ev): -50.7877 -50.7877 -25.1693 -25.1693 -24.3408 -24.3408 -24.3368 -24.3368 6.0624 6.0624 9.4315 9.4315 10.3554 10.3554 10.6817 10.6817 11.3229 11.3229 11.4867 11.4867 11.6922 11.6922 12.0018 12.0018 12.2638 12.2638 12.8464 12.8464 12.9018 12.9018 13.2505 13.2505 14.3829 14.3829 14.6717 14.6717 14.8466 14.8466 15.0107 15.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1829 PWs) bands (ev): -50.7878 -50.7878 -25.1689 -25.1689 -24.3401 -24.3401 -24.3367 -24.3367 5.7355 5.7355 9.7889 9.7889 10.3278 10.3278 10.6613 10.6613 11.2223 11.2223 11.5520 11.5520 11.6389 11.6389 11.8172 11.8172 12.3182 12.3182 12.9055 12.9055 13.0687 13.0687 13.2291 13.2291 14.3324 14.3324 14.7573 14.7573 14.8768 14.8768 14.9868 14.9868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1816 PWs) bands (ev): -50.7878 -50.7878 -25.1691 -25.1691 -24.3401 -24.3401 -24.3370 -24.3370 5.7995 5.7995 9.5709 9.5709 10.6444 10.6444 10.7830 10.7830 11.0708 11.0708 11.4824 11.4824 11.5968 11.5968 11.9983 11.9983 12.4487 12.4487 12.8958 12.8958 13.0294 13.0294 13.3260 13.3260 14.2590 14.2590 14.6655 14.6655 14.7829 14.7829 14.9510 14.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1805 PWs) bands (ev): -50.7876 -50.7876 -25.1696 -25.1696 -24.3410 -24.3410 -24.3374 -24.3374 6.2413 6.2413 9.2198 9.2198 10.4991 10.4991 11.1083 11.1083 11.1129 11.1129 11.4706 11.4706 11.6056 11.6056 12.3170 12.3170 12.4997 12.4997 12.8294 12.8294 12.8863 12.8863 13.4368 13.4368 14.2290 14.2290 14.4365 14.4365 14.6145 14.6145 14.9461 14.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1807 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3418 -24.3418 -24.3380 -24.3380 6.9497 6.9497 9.0189 9.0189 10.1135 10.1135 10.9234 10.9234 11.2886 11.2886 11.6980 11.6980 11.7799 11.7799 12.1718 12.1718 12.4581 12.4581 12.7666 12.7666 12.9180 12.9180 13.3672 13.3672 14.3261 14.3261 14.3498 14.3498 14.6767 14.6767 14.8573 14.8574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3419 -24.3419 -24.3387 -24.3387 7.5843 7.5843 9.0010 9.0010 9.6241 9.6241 10.7864 10.7864 11.2661 11.2661 11.7042 11.7042 12.0141 12.0141 12.1200 12.1200 12.3796 12.3796 12.6365 12.6365 12.9257 12.9257 13.1774 13.1774 14.3983 14.3983 14.5514 14.5514 14.7402 14.7402 14.9114 14.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1704 -25.1704 -24.3416 -24.3416 -24.3386 -24.3386 7.4149 7.4149 9.1672 9.1672 9.5689 9.5689 10.8181 10.8181 11.0585 11.0585 11.7008 11.7008 12.0263 12.0263 12.1230 12.1230 12.5223 12.5223 12.5905 12.5905 12.8434 12.8434 13.0206 13.0206 14.4810 14.4810 14.5317 14.5317 14.7324 14.7324 15.0320 15.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3414 -24.3414 -24.3377 -24.3377 6.7020 6.7020 9.1645 9.1645 10.1359 10.1359 10.7414 10.7414 11.1415 11.1415 11.7295 11.7295 11.8039 11.8039 11.9827 11.9827 12.5523 12.5523 12.6237 12.6237 12.7715 12.7715 13.1916 13.1916 14.3853 14.3853 14.6114 14.6114 14.8253 14.8253 14.9600 14.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1809 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3421 -24.3421 -24.3370 -24.3370 7.0945 7.0945 8.4447 8.4447 10.2650 10.2650 10.6491 10.6491 11.4463 11.4463 11.6176 11.6176 11.7854 11.7854 12.1958 12.1958 12.2503 12.2503 12.6337 12.6337 12.6983 12.6983 12.9666 12.9666 14.4826 14.4826 14.5799 14.5799 15.0061 15.0061 15.0186 15.0186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1811 PWs) bands (ev): -50.7876 -50.7876 -25.1697 -25.1697 -24.3418 -24.3418 -24.3370 -24.3370 6.7678 6.7678 8.8004 8.8004 10.3679 10.3679 10.4974 10.4974 11.3745 11.3745 11.6562 11.6562 11.7532 11.7532 12.0530 12.0530 12.3496 12.3496 12.6519 12.6519 12.7673 12.7673 13.0026 13.0026 14.4584 14.4584 14.6164 14.6164 14.9248 14.9248 15.0847 15.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3414 -24.3414 -24.3377 -24.3377 6.7020 6.7020 9.1645 9.1645 10.1359 10.1359 10.7414 10.7414 11.1415 11.1415 11.7295 11.7295 11.8039 11.8039 11.9827 11.9827 12.5523 12.5523 12.6237 12.6237 12.7715 12.7715 13.1916 13.1916 14.3853 14.3853 14.6114 14.6114 14.8253 14.8253 14.9600 14.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1807 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3418 -24.3418 -24.3380 -24.3380 6.9497 6.9497 9.0189 9.0189 10.1135 10.1135 10.9234 10.9234 11.2886 11.2886 11.6980 11.6980 11.7799 11.7799 12.1718 12.1718 12.4581 12.4581 12.7666 12.7666 12.9180 12.9180 13.3672 13.3672 14.3261 14.3261 14.3498 14.3498 14.6767 14.6767 14.8573 14.8574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1796 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3425 -24.3425 -24.3380 -24.3380 7.3816 7.3816 8.7999 8.7999 10.0122 10.0122 10.7732 10.7732 11.6123 11.6123 11.7192 11.7192 11.8640 11.8640 12.2040 12.2040 12.3244 12.3244 12.9967 12.9967 13.0497 13.0497 13.4776 13.4776 14.0221 14.0221 14.4459 14.4459 14.4848 14.4848 14.7631 14.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1798 PWs) bands (ev): -50.7873 -50.7873 -25.1706 -25.1706 -24.3425 -24.3425 -24.3384 -24.3384 7.6577 7.6577 8.8316 8.8316 9.8537 9.8537 10.6209 10.6209 11.6815 11.6815 11.7541 11.7541 11.9256 11.9256 12.1235 12.1235 12.2072 12.2072 12.8060 12.8060 13.2190 13.2190 13.3519 13.3519 14.2851 14.2851 14.4180 14.4180 14.6137 14.6137 14.6894 14.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3419 -24.3419 -24.3387 -24.3387 7.5843 7.5843 9.0010 9.0010 9.6241 9.6241 10.7864 10.7864 11.2661 11.2661 11.7042 11.7042 12.0141 12.0141 12.1200 12.1200 12.3796 12.3796 12.6365 12.6365 12.9257 12.9257 13.1774 13.1774 14.3983 14.3983 14.5514 14.5514 14.7402 14.7402 14.9114 14.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1808 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3379 -24.3379 7.4045 7.4045 8.5948 8.5948 9.9519 9.9519 10.8099 10.8099 11.1610 11.1610 11.7560 11.7560 11.7774 11.7774 12.3285 12.3285 12.4608 12.4608 12.5527 12.5527 12.6483 12.6483 13.0256 13.0256 14.4940 14.4940 14.5508 14.5508 14.8716 14.8716 14.9473 14.9473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1804 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3380 -24.3380 7.1367 7.1367 8.8930 8.8930 9.9331 9.9331 11.0780 11.0780 11.0877 11.0877 11.5839 11.5839 12.0226 12.0226 12.1149 12.1149 12.3921 12.3921 12.6703 12.6703 12.7545 12.7545 13.2695 13.2695 14.3325 14.3325 14.5933 14.5933 14.7887 14.7887 14.8542 14.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1699 -25.1699 -24.3414 -24.3414 -24.3377 -24.3377 6.7020 6.7020 9.1645 9.1645 10.1359 10.1359 10.7414 10.7414 11.1415 11.1415 11.7295 11.7295 11.8039 11.8039 11.9827 11.9827 12.5523 12.5523 12.6237 12.6237 12.7715 12.7715 13.1916 13.1916 14.3853 14.3853 14.6114 14.6114 14.8253 14.8253 14.9600 14.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1812 PWs) bands (ev): -50.7876 -50.7876 -25.1697 -25.1697 -24.3411 -24.3411 -24.3377 -24.3377 6.5323 6.5323 9.4446 9.4446 10.1853 10.1853 10.4975 10.4975 11.0648 11.0648 11.6399 11.6399 11.8768 11.8768 12.0252 12.0252 12.4461 12.4461 12.7022 12.7022 12.8201 12.8201 13.0988 13.0988 14.3775 14.3775 14.7168 14.7168 14.7582 14.7582 15.0519 15.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3419 -24.3419 -24.3387 -24.3387 7.5843 7.5843 9.0010 9.0010 9.6241 9.6241 10.7864 10.7864 11.2661 11.2661 11.7042 11.7042 12.0141 12.0141 12.1200 12.1200 12.3796 12.3796 12.6365 12.6365 12.9257 12.9257 13.1774 13.1774 14.3983 14.3983 14.5514 14.5514 14.7402 14.7402 14.9114 14.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1800 PWs) bands (ev): -50.7873 -50.7873 -25.1706 -25.1706 -24.3417 -24.3417 -24.3392 -24.3392 7.7609 7.7609 9.3197 9.3197 9.3371 9.3371 10.5843 10.5843 11.4060 11.4060 11.8546 11.8546 11.8723 11.8723 12.0415 12.0415 12.4131 12.4131 12.4721 12.4721 13.1262 13.1262 13.1512 13.1512 14.5311 14.5311 14.5883 14.5883 14.8747 14.8747 14.9188 14.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1812 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3418 -24.3418 -24.3382 -24.3382 7.3642 7.3642 8.8666 8.8666 9.7936 9.7936 10.8161 10.8161 11.0491 11.0491 11.5868 11.5868 12.0816 12.0816 12.3474 12.3474 12.4000 12.4000 12.5383 12.5383 12.7406 12.7406 12.9766 12.9766 14.4915 14.4915 14.5307 14.5307 14.7232 14.7232 15.0968 15.0968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1808 PWs) bands (ev): -50.7875 -50.7875 -25.1702 -25.1702 -24.3419 -24.3419 -24.3379 -24.3379 7.4045 7.4045 8.5948 8.5948 9.9519 9.9519 10.8099 10.8099 11.1610 11.1610 11.7560 11.7560 11.7774 11.7774 12.3285 12.3285 12.4608 12.4608 12.5527 12.5527 12.6483 12.6483 13.0256 13.0256 14.4940 14.4940 14.5508 14.5508 14.8716 14.8716 14.9473 14.9473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1704 -25.1704 -24.3416 -24.3416 -24.3386 -24.3386 7.4149 7.4149 9.1672 9.1672 9.5689 9.5689 10.8181 10.8181 11.0585 11.0585 11.7008 11.7008 12.0263 12.0263 12.1230 12.1230 12.5223 12.5223 12.5905 12.5905 12.8434 12.8434 13.0206 13.0206 14.4810 14.4810 14.5317 14.5317 14.7324 14.7324 15.0320 15.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1807 PWs) bands (ev): -50.7874 -50.7874 -25.1705 -25.1705 -24.3419 -24.3419 -24.3387 -24.3387 7.5843 7.5843 9.0010 9.0010 9.6241 9.6241 10.7864 10.7864 11.2661 11.2661 11.7042 11.7042 12.0141 12.0141 12.1200 12.1200 12.3796 12.3796 12.6365 12.6365 12.9257 12.9257 13.1774 13.1774 14.3983 14.3983 14.5514 14.5514 14.7402 14.7402 14.9114 14.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1790 PWs) bands (ev): -50.7873 -50.7873 -25.1705 -25.1705 -24.3421 -24.3421 -24.3386 -24.3386 7.6671 7.6671 9.0413 9.0413 9.4867 9.4867 10.7746 10.7746 11.3343 11.3343 11.5893 11.5893 12.1288 12.1288 12.2477 12.2477 12.3137 12.3137 12.7671 12.7671 12.8801 12.8801 13.1234 13.1234 14.2582 14.2582 14.5124 14.5124 14.6492 14.6492 15.1759 15.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7500 ev ! total energy = -273.17516853 Ry Harris-Foulkes estimate = -273.17516853 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.35141882 Ry hartree contribution = 57.98740026 Ry xc contribution = -84.60640558 Ry ewald contribution = -187.20474039 Ry smearing contrib. (-TS) = -0.00000400 Ry convergence has been achieved in 13 iterations Writing output data file AlVFe2.save init_run : 1.63s CPU 1.74s WALL ( 1 calls) electrons : 56.27s CPU 57.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 1.33s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.01s CPU 46.33s WALL ( 14 calls) sum_band : 9.77s CPU 9.90s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.42s CPU 1.46s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 1885 calls) cegterg : 43.02s CPU 43.88s WALL ( 910 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.69s WALL ( 910 calls) addusdens : 1.23s CPU 1.23s WALL ( 14 calls) Called by *egterg: h_psi : 23.58s CPU 24.29s WALL ( 3962 calls) s_psi : 2.25s CPU 2.24s WALL ( 3962 calls) g_psi : 0.05s CPU 0.05s WALL ( 2987 calls) cdiaghg : 15.21s CPU 15.29s WALL ( 3832 calls) cegterg:over : 1.02s CPU 1.05s WALL ( 2987 calls) cegterg:upda : 0.62s CPU 0.73s WALL ( 2987 calls) cegterg:last : 0.40s CPU 0.35s WALL ( 956 calls) cdiaghg:chol : 0.88s CPU 0.84s WALL ( 3832 calls) cdiaghg:inve : 0.34s CPU 0.40s WALL ( 3832 calls) cdiaghg:para : 0.91s CPU 0.94s WALL ( 7664 calls) Called by h_psi: h_psi:vloc : 19.29s CPU 19.78s WALL ( 3962 calls) h_psi:vnl : 4.24s CPU 4.47s WALL ( 3962 calls) add_vuspsi : 2.38s CPU 2.56s WALL ( 3962 calls) General routines calbec : 2.40s CPU 2.49s WALL ( 4872 calls) fft : 0.16s CPU 0.15s WALL ( 428 calls) ffts : 0.00s CPU 0.01s WALL ( 112 calls) fftw : 20.28s CPU 20.80s WALL ( 489788 calls) interpolate : 0.05s CPU 0.05s WALL ( 112 calls) Parallel routines fft_scatter : 10.07s CPU 10.58s WALL ( 490328 calls) PWSCF : 1m 2.02s CPU 1m 6.54s WALL This run was terminated on: 19:25:35 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=