Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:42: 3 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 20 12 4 452 213 38 Max 21 13 5 457 229 44 Sum 745 451 151 16353 7831 1473 bravais-lattice index = 14 lattice parameter (alat) = 5.7429 a.u. unit-cell volume = 164.8921 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 5.742877 celldm(2)= 1.000000 celldm(3)= 1.005265 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.005265 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.994763 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) B 3.00 10.81100 B( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1243453), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2486907), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3730360), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.4973813), wk = 0.0015432 k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1283001 0.1243453), wk = 0.0185185 k( 8) = ( 0.0000000 0.1283001 0.2486907), wk = 0.0185185 k( 9) = ( 0.0000000 0.1283001 0.3730360), wk = 0.0185185 k( 10) = ( 0.0000000 0.1283001 -0.4973813), wk = 0.0092593 k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2566001 0.1243453), wk = 0.0185185 k( 13) = ( 0.0000000 0.2566001 0.2486907), wk = 0.0185185 k( 14) = ( 0.0000000 0.2566001 0.3730360), wk = 0.0185185 k( 15) = ( 0.0000000 0.2566001 -0.4973813), wk = 0.0092593 k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3849002 0.1243453), wk = 0.0185185 k( 18) = ( 0.0000000 0.3849002 0.2486907), wk = 0.0185185 k( 19) = ( 0.0000000 0.3849002 0.3730360), wk = 0.0185185 k( 20) = ( 0.0000000 0.3849002 -0.4973813), wk = 0.0092593 k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.5132002 0.1243453), wk = 0.0185185 k( 23) = ( 0.0000000 0.5132002 0.2486907), wk = 0.0185185 k( 24) = ( 0.0000000 0.5132002 0.3730360), wk = 0.0185185 k( 25) = ( 0.0000000 0.5132002 -0.4973813), wk = 0.0092593 k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1924501 0.1243453), wk = 0.0185185 k( 28) = ( 0.1111111 0.1924501 0.2486907), wk = 0.0185185 k( 29) = ( 0.1111111 0.1924501 0.3730360), wk = 0.0185185 k( 30) = ( 0.1111111 0.1924501 -0.4973813), wk = 0.0092593 k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.3207501 0.1243453), wk = 0.0370370 k( 33) = ( 0.1111111 0.3207501 0.2486907), wk = 0.0370370 k( 34) = ( 0.1111111 0.3207501 0.3730360), wk = 0.0370370 k( 35) = ( 0.1111111 0.3207501 -0.4973813), wk = 0.0185185 k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.4490502 0.1243453), wk = 0.0370370 k( 38) = ( 0.1111111 0.4490502 0.2486907), wk = 0.0370370 k( 39) = ( 0.1111111 0.4490502 0.3730360), wk = 0.0370370 k( 40) = ( 0.1111111 0.4490502 -0.4973813), wk = 0.0185185 k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.5773503 0.1243453), wk = 0.0185185 k( 43) = ( 0.1111111 0.5773503 0.2486907), wk = 0.0185185 k( 44) = ( 0.1111111 0.5773503 0.3730360), wk = 0.0185185 k( 45) = ( 0.1111111 0.5773503 -0.4973813), wk = 0.0092593 k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.3849002 0.1243453), wk = 0.0185185 k( 48) = ( 0.2222222 0.3849002 0.2486907), wk = 0.0185185 k( 49) = ( 0.2222222 0.3849002 0.3730360), wk = 0.0185185 k( 50) = ( 0.2222222 0.3849002 -0.4973813), wk = 0.0092593 k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.5132002 0.1243453), wk = 0.0370370 k( 53) = ( 0.2222222 0.5132002 0.2486907), wk = 0.0370370 k( 54) = ( 0.2222222 0.5132002 0.3730360), wk = 0.0370370 k( 55) = ( 0.2222222 0.5132002 -0.4973813), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.5773503 0.1243453), wk = 0.0061728 k( 58) = ( 0.3333333 0.5773503 0.2486907), wk = 0.0061728 k( 59) = ( 0.3333333 0.5773503 0.3730360), wk = 0.0061728 k( 60) = ( 0.3333333 0.5773503 -0.4973813), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432 k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0185185 k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0185185 k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0092593 k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0185185 k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0185185 k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0185185 k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0185185 k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0185185 k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0092593 k( 26) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0185185 k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0185185 k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0185185 k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0370370 k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0370370 k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0185185 k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0370370 k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0370370 k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0185185 k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0185185 k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0185185 k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0185185 k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0092593 k( 46) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0185185 k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0185185 k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0185185 k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0092593 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0370370 k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0370370 k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0185185 k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728 k( 58) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728 k( 59) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864 Dense grid: 16353 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7831 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 66, 28) NL pseudopotentials 0.03 Mb ( 33, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 457) G-vector shells 0.00 Mb ( 215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 66, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99854, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 3.3 secs total energy = -152.03091887 Ry Harris-Foulkes estimate = -152.33254440 Ry estimated scf accuracy < 0.38498103 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.8 total cpu time spent up to now is 5.0 secs total energy = -152.03384880 Ry Harris-Foulkes estimate = -152.45629495 Ry estimated scf accuracy < 1.02383255 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.1 total cpu time spent up to now is 6.4 secs total energy = -152.23783237 Ry Harris-Foulkes estimate = -152.23887036 Ry estimated scf accuracy < 0.00402255 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 3.0 total cpu time spent up to now is 8.0 secs total energy = -152.23872531 Ry Harris-Foulkes estimate = -152.23873580 Ry estimated scf accuracy < 0.00019459 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 2.7 total cpu time spent up to now is 9.5 secs total energy = -152.23876721 Ry Harris-Foulkes estimate = -152.23878148 Ry estimated scf accuracy < 0.00003610 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.9 total cpu time spent up to now is 10.7 secs total energy = -152.23877285 Ry Harris-Foulkes estimate = -152.23877295 Ry estimated scf accuracy < 0.00000028 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.5 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 997 PWs) bands (ev): -40.7197 -40.7197 -16.4141 -16.4141 -14.0016 -14.0016 -13.8088 -13.8088 5.8459 5.8459 15.4906 15.4906 15.5544 15.5544 15.8090 15.8090 18.1966 18.1966 21.1868 21.1868 21.2910 21.2910 24.2948 24.2948 24.4257 24.4257 25.1679 25.1679 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 0.9981 0.9981 0.2015 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1243 ( 979 PWs) bands (ev): -40.7138 -40.7138 -16.4347 -16.4347 -14.0466 -14.0466 -13.8016 -13.8016 6.1369 6.1369 15.2109 15.2109 15.7007 15.7007 15.7654 15.7654 18.6338 18.6338 20.3042 20.3042 20.3950 20.3950 23.6531 23.6531 23.7748 23.7748 25.3266 25.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2487 ( 973 PWs) bands (ev): -40.7006 -40.7006 -16.4884 -16.4884 -14.1486 -14.1486 -13.7846 -13.7846 6.9356 6.9356 13.8530 13.8530 16.3256 16.3256 16.3927 16.3927 18.9928 18.9928 19.0813 19.0813 19.7525 19.7525 22.1415 22.1415 22.2448 22.2448 25.2223 25.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3730 ( 1009 PWs) bands (ev): -40.6888 -40.6888 -16.5478 -16.5478 -14.2413 -14.2413 -13.7679 -13.7679 8.0175 8.0175 12.3415 12.3415 17.3449 17.3449 17.4175 17.4175 18.1115 18.1115 18.1825 18.1825 20.3802 20.3802 20.4687 20.4687 21.1236 21.1236 25.1198 25.1198 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 0.0000 0.0000 k = 0.0000 0.0000-0.4974 ( 996 PWs) bands (ev): -40.6830 -40.6830 -16.5734 -16.5734 -14.2766 -14.2766 -13.7608 -13.7608 8.7123 8.7123 11.4929 11.4929 17.8037 17.8037 17.8625 17.8625 18.7162 18.7162 18.7369 18.7369 18.7401 18.7401 18.8696 18.8696 21.8580 21.8580 25.0779 25.0779 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1001 PWs) bands (ev): -40.7116 -40.7116 -16.4350 -16.4350 -14.0149 -14.0149 -13.8568 -13.8568 6.1080 6.1080 14.9792 14.9792 15.6543 15.6543 15.9488 15.9488 17.5679 17.5679 21.1346 21.1346 22.1085 22.1085 22.8874 22.8874 23.1512 23.1512 26.2447 26.2447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1243 ( 987 PWs) bands (ev): -40.7058 -40.7058 -16.4544 -16.4544 -14.0595 -14.0595 -13.8497 -13.8497 6.3860 6.3860 15.1228 15.1228 15.3565 15.3565 15.8049 15.8049 17.8364 17.8364 20.1797 20.1797 21.1318 21.1318 23.3607 23.3607 23.5516 23.5516 26.1918 26.1918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2487 ( 984 PWs) bands (ev): -40.6928 -40.6928 -16.5052 -16.5052 -14.1613 -14.1613 -13.8322 -13.8322 7.1406 7.1406 13.9957 13.9957 15.5963 15.5963 16.1775 16.1775 18.1792 18.1792 19.0519 19.0519 20.5479 20.5479 22.4474 22.4474 22.7688 22.7688 26.1238 26.1238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3730 ( 999 PWs) bands (ev): -40.6803 -40.6803 -16.5612 -16.5612 -14.2540 -14.2540 -13.8144 -13.8144 8.1288 8.1288 12.5928 12.5928 16.1293 16.1293 16.4563 16.4563 18.0909 18.0909 18.7510 18.7510 20.6990 20.6990 21.3281 21.3281 21.5748 21.5748 26.0627 26.0627 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 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4974 ( 988 PWs) bands (ev): -40.6746 -40.6746 -16.5856 -16.5856 -14.2896 -14.2896 -13.8069 -13.8069 8.7179 8.7179 11.8610 11.8610 16.3584 16.3584 16.4765 16.4765 18.1256 18.1256 19.1142 19.1142 20.1407 20.1407 20.4056 20.4056 21.9589 21.9589 26.0371 26.0371 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 995 PWs) bands (ev): -40.6903 -40.6903 -16.4909 -16.4909 -14.0794 -14.0794 -13.9394 -13.9394 6.8468 6.8468 13.7612 13.7612 15.9450 15.9450 16.1450 16.1450 16.6038 16.6038 20.8901 20.8901 21.7180 21.7180 22.2249 22.2249 23.4628 23.4628 27.5426 27.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1243 ( 990 PWs) bands (ev): -40.6848 -40.6848 -16.5074 -16.5074 -14.1127 -14.1127 -13.9429 -13.9429 7.0853 7.0853 13.7777 13.7777 15.6270 15.6270 15.8855 15.8855 16.8649 16.8649 20.1022 20.1022 21.3045 21.3045 23.1340 23.1340 23.9605 23.9605 26.5284 26.5284 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 0.0858 0.0858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2487 ( 992 PWs) bands (ev): -40.6721 -40.6721 -16.5507 -16.5507 -14.2031 -14.2031 -13.9351 -13.9351 7.7008 7.7008 13.6483 13.6483 14.9084 14.9084 15.6392 15.6392 17.1863 17.1863 19.5782 19.5782 20.7502 20.7502 23.6147 23.6147 23.9239 23.9239 26.7385 26.7385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3730 ( 989 PWs) bands (ev): -40.6592 -40.6592 -16.5988 -16.5988 -14.2921 -14.2921 -13.9195 -13.9195 8.4065 8.4065 13.1376 13.1376 14.6926 14.6926 15.2925 15.2925 17.1299 17.1299 19.7489 19.7489 21.0808 21.0808 22.8933 22.8933 23.0697 23.0697 27.6137 27.6137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4974 ( 986 PWs) bands (ev): -40.6538 -40.6538 -16.6201 -16.6201 -14.3271 -14.3271 -13.9121 -13.9121 8.7454 8.7454 12.8360 12.8360 14.6760 14.6760 15.1337 15.1337 17.0122 17.0122 20.0137 20.0137 21.7195 21.7195 22.2139 22.2139 22.5829 22.5829 27.7552 27.7552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 991 PWs) bands (ev): -40.6661 -40.6661 -16.5606 -16.5606 -14.2009 -14.2009 -13.9725 -13.9725 7.9420 7.9420 12.3554 12.3554 15.8794 15.8794 15.9480 15.9480 16.1860 16.1860 20.6288 20.6288 21.8356 21.8356 22.0005 22.0005 23.7276 23.7276 28.0099 28.0099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1243 ( 985 PWs) bands (ev): -40.6607 -40.6607 -16.5737 -16.5737 -14.2165 -14.2165 -13.9926 -13.9926 8.1200 8.1200 12.2652 12.2652 15.7548 15.7548 15.8208 15.8208 16.1237 16.1237 20.5303 20.5303 21.5109 21.5109 22.7059 22.7059 24.0324 24.0324 27.2488 27.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2487 ( 991 PWs) bands (ev): -40.6482 -40.6482 -16.6087 -16.6087 -14.2754 -14.2754 -14.0145 -14.0145 8.4973 8.4973 12.2161 12.2161 15.0604 15.0604 15.4786 15.4786 16.3587 16.3587 20.6985 20.6985 21.0069 21.0069 23.8518 23.8518 25.1574 25.1574 25.8525 25.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3730 ( 979 PWs) bands (ev): -40.6351 -40.6351 -16.6481 -16.6481 -14.3495 -14.3495 -14.0122 -14.0122 8.7509 8.7509 12.6327 12.6327 14.4415 14.4415 14.7610 14.7610 16.4280 16.4280 21.0823 21.0823 21.4978 21.4978 24.3278 24.3278 24.4791 24.4791 26.7469 26.7469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4974 ( 976 PWs) bands (ev): -40.6298 -40.6298 -16.6658 -16.6658 -14.3812 -14.3812 -14.0077 -14.0077 8.8073 8.8073 13.3559 13.3559 13.8973 13.8973 14.2130 14.2130 16.4401 16.4401 21.2974 21.2974 22.5142 22.5142 23.1999 23.1999 24.5359 24.5359 28.0554 28.0554 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 0.1362 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 990 PWs) bands (ev): -40.6503 -40.6503 -16.6095 -16.6095 -14.2856 -14.2856 -13.9816 -13.9816 9.1970 9.1970 10.9780 10.9780 15.5074 15.5074 15.5924 15.5924 16.2760 16.2760 20.4674 20.4674 22.1008 22.1008 22.8502 22.8502 23.3807 23.3807 27.8319 27.8319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1243 ( 987 PWs) bands (ev): -40.6450 -40.6450 -16.6205 -16.6205 -14.2952 -14.2952 -14.0072 -14.0072 9.3584 9.3584 10.8067 10.8067 15.6796 15.6796 15.6932 15.6932 15.7696 15.7696 21.1730 21.1730 21.9272 21.9272 22.3029 22.3029 24.0527 24.0527 27.4275 27.4275 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2487 ( 984 PWs) bands (ev): -40.6323 -40.6323 -16.6502 -16.6502 -14.3363 -14.3363 -14.0454 -14.0454 9.3822 9.3822 10.9602 10.9602 14.7231 14.7231 15.6448 15.6448 16.2544 16.2544 21.2572 21.2572 21.9952 21.9952 23.3499 23.3499 24.7542 24.7542 26.6113 26.6113 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 0.7517 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3730 ( 971 PWs) bands (ev): -40.6193 -40.6193 -16.6840 -16.6840 -14.3965 -14.3965 -14.0559 -14.0559 9.0399 9.0399 11.8727 11.8727 14.0025 14.0025 14.9451 14.9451 16.6622 16.6622 21.8205 21.8205 22.3101 22.3101 24.9249 24.9249 25.0741 25.0741 26.1426 26.1426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4974 ( 962 PWs) bands (ev): -40.6138 -40.6138 -16.6992 -16.6992 -14.4242 -14.4242 -14.0551 -14.0551 8.8749 8.8749 12.6198 12.6198 13.7449 13.7449 14.2293 14.2293 16.8123 16.8123 22.4177 22.4177 22.7015 22.7015 24.5780 24.5780 25.7317 25.7317 26.5678 26.5679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 987 PWs) bands (ev): -40.6964 -40.6964 -16.4732 -16.4732 -14.0508 -14.0508 -13.9248 -13.9248 6.6095 6.6095 14.1892 14.1892 15.5826 15.5826 16.3262 16.3262 16.8698 16.8698 20.8037 20.8037 21.9000 21.9000 22.4065 22.4065 23.3589 23.3589 27.6929 27.6937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1243 ( 992 PWs) bands (ev): -40.6913 -40.6913 -16.4907 -16.4907 -14.0901 -14.0901 -13.9228 -13.9228 6.8609 6.8609 14.2989 14.2989 15.4225 15.4225 15.6669 15.6669 17.5160 17.5160 19.5179 19.5179 21.8973 21.8973 22.9185 22.9185 23.8679 23.8679 26.9793 26.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2487 ( 994 PWs) bands (ev): -40.6785 -40.6785 -16.5363 -16.5363 -14.1871 -14.1871 -13.9089 -13.9089 7.5231 7.5231 14.1769 14.1769 14.5753 14.5753 15.7099 15.7099 18.1775 18.1775 18.4529 18.4529 21.3337 21.3337 22.7015 22.7015 23.9293 23.9293 27.1820 27.1820 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 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3730 ( 991 PWs) bands (ev): -40.6656 -40.6656 -16.5867 -16.5867 -14.2783 -14.2783 -13.8913 -13.8913 8.3232 8.3232 13.0523 13.0523 14.8496 14.8496 15.6669 15.6669 17.4503 17.4503 19.3313 19.3313 21.4582 21.4582 21.7199 21.7199 23.0073 23.0073 27.3131 27.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.4974 ( 986 PWs) bands (ev): -40.6601 -40.6601 -16.6090 -16.6090 -14.3138 -14.3138 -13.8836 -13.8836 8.7381 8.7381 12.5441 12.5441 14.9479 14.9479 15.6120 15.6120 17.2632 17.2632 19.7476 19.7476 21.2491 21.2491 22.0309 22.0309 22.1669 22.1669 27.3304 27.3304 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 0.8463 0.8463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 994 PWs) bands (ev): -40.6741 -40.6741 -16.5358 -16.5358 -14.1466 -14.1466 -13.9802 -13.9802 7.5343 7.5343 13.0385 13.0385 15.1579 15.1579 16.1846 16.1846 16.9405 16.9405 20.1947 20.1947 21.0633 21.0633 22.4120 22.4120 24.6777 24.6777 27.3261 27.3261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1243 ( 990 PWs) bands (ev): -40.6687 -40.6687 -16.5501 -16.5501 -14.1664 -14.1664 -13.9965 -13.9965 7.7320 7.7320 13.0411 13.0411 14.9343 14.9343 15.7672 15.7672 17.4032 17.4032 19.1802 19.1802 22.1393 22.1393 22.6354 22.6354 24.6453 24.6453 26.6967 26.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2487 ( 987 PWs) bands (ev): -40.6559 -40.6559 -16.5879 -16.5879 -14.2383 -14.2383 -14.0056 -14.0056 8.2011 8.2011 13.0437 13.0437 14.3742 14.3742 15.4937 15.4937 17.0800 17.0800 19.4249 19.4249 21.8084 21.8084 23.4856 23.4856 25.0429 25.0429 26.4241 26.4241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3730 ( 986 PWs) bands (ev): -40.6431 -40.6431 -16.6303 -16.6303 -14.3209 -14.3209 -13.9952 -13.9952 8.6423 8.6423 13.1669 13.1669 13.9519 13.9519 15.0801 15.0801 16.5502 16.5502 20.4567 20.4567 21.8020 21.8020 23.0834 23.0834 24.6589 24.6589 27.6263 27.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4974 ( 986 PWs) bands (ev): -40.6379 -40.6379 -16.6492 -16.6492 -14.3548 -14.3548 -13.9888 -13.9888 8.8085 8.8085 13.4426 13.4426 13.6672 13.6672 14.7865 14.7865 16.3834 16.3834 20.9199 20.9199 22.3947 22.3947 22.5887 22.5887 24.0683 24.0683 28.3607 28.3607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 986 PWs) bands (ev): -40.6538 -40.6538 -16.5946 -16.5946 -14.2500 -14.2500 -14.0013 -14.0013 8.7491 8.7491 11.7267 11.7267 14.6403 14.6403 15.7612 15.7612 17.3053 17.3053 19.6437 19.6437 21.2098 21.2098 22.7577 22.7577 24.7572 24.7572 28.4661 28.4661 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 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1243 ( 987 PWs) bands (ev): -40.6487 -40.6487 -16.6063 -16.6063 -14.2585 -14.2585 -14.0280 -14.0280 8.8815 8.8815 11.6289 11.6289 14.5446 14.5446 15.8143 15.8143 16.8618 16.8618 19.8943 19.8943 22.0994 22.0994 22.5574 22.5574 24.6548 24.6548 27.5657 27.5657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2487 ( 980 PWs) bands (ev): -40.6359 -40.6359 -16.6374 -16.6374 -14.3016 -14.3016 -14.0640 -14.0640 9.0579 9.0579 11.6387 11.6387 14.2549 14.2549 15.7305 15.7305 16.3530 16.3530 20.6480 20.6480 22.2146 22.2146 23.5670 23.5670 25.0846 25.0846 26.4597 26.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3730 ( 978 PWs) bands (ev): -40.6232 -40.6232 -16.6729 -16.6729 -14.3676 -14.3676 -14.0689 -14.0689 9.0074 9.0074 12.0542 12.0542 13.9991 13.9991 15.1448 15.1448 16.2911 16.2911 21.6623 21.6623 22.3050 22.3050 24.1907 24.1907 25.7533 25.7533 26.2790 26.2790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.4974 ( 970 PWs) bands (ev): -40.6177 -40.6177 -16.6888 -16.6888 -14.3975 -14.3975 -14.0658 -14.0658 8.9358 8.9358 12.3337 12.3337 14.2367 14.2367 14.4554 14.4554 16.3080 16.3080 22.2796 22.2796 22.6499 22.6499 23.8769 23.8769 25.6812 25.6812 27.5618 27.5618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 986 PWs) bands (ev): -40.6459 -40.6459 -16.6188 -16.6188 -14.2915 -14.2915 -14.0069 -14.0069 9.8041 9.8041 10.6467 10.6467 14.4161 14.4161 15.6237 15.6237 17.3620 17.3620 19.4236 19.4236 21.7308 21.7308 22.7411 22.7411 24.6259 24.6259 28.4069 28.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1243 ( 987 PWs) bands (ev): -40.6408 -40.6408 -16.6294 -16.6294 -14.2974 -14.2974 -14.0359 -14.0359 10.0721 10.0721 10.3530 10.3530 14.4039 14.4039 15.8370 15.8370 16.5796 16.5796 20.4360 20.4360 21.9118 21.9118 22.6356 22.6356 24.6238 24.6238 27.6986 27.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2487 ( 979 PWs) bands (ev): -40.6280 -40.6280 -16.6580 -16.6580 -14.3312 -14.3312 -14.0804 -14.0804 9.7351 9.7351 10.7727 10.7727 14.1748 14.1748 15.7537 15.7537 16.2559 16.2559 21.4135 21.4135 22.3595 22.3595 23.2392 23.2392 24.8379 24.8379 26.8842 26.8842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3730 ( 972 PWs) bands (ev): -40.6152 -40.6152 -16.6908 -16.6908 -14.3891 -14.3891 -14.0927 -14.0927 9.2135 9.2135 11.5603 11.5603 13.8956 13.8956 15.0972 15.0972 16.5820 16.5820 22.0661 22.0661 22.8253 22.8253 24.4613 24.4613 25.5694 25.5694 26.3242 26.3242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.4974 ( 964 PWs) bands (ev): -40.6098 -40.6098 -16.7056 -16.7056 -14.4168 -14.4168 -14.0916 -14.0916 9.0164 9.0164 11.9063 11.9063 14.0586 14.0586 14.5107 14.5107 16.6997 16.6997 22.6837 22.6837 23.0288 23.0288 24.7273 24.7273 26.1042 26.1042 26.8466 26.8466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 985 PWs) bands (ev): -40.6553 -40.6553 -16.5870 -16.5870 -14.2222 -14.2222 -14.0258 -14.0258 8.5997 8.5997 12.3100 12.3100 13.9046 13.9046 16.0003 16.0003 18.0695 18.0695 19.0112 19.0112 20.3454 20.3454 22.8326 22.8326 26.6637 26.6637 27.1094 27.1094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1243 ( 984 PWs) bands (ev): -40.6500 -40.6500 -16.5990 -16.5990 -14.2276 -14.2276 -14.0555 -14.0555 8.7257 8.7257 12.2983 12.2983 13.7329 13.7329 15.8667 15.8667 17.7856 17.7856 18.7592 18.7592 21.8710 21.8710 22.7859 22.7859 26.1034 26.1034 26.6477 26.6477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2487 ( 984 PWs) bands (ev): -40.6375 -40.6375 -16.6309 -16.6309 -14.2710 -14.2710 -14.0911 -14.0911 8.9433 8.9433 12.2407 12.2407 13.5872 13.5872 15.7270 15.7270 16.6027 16.6027 20.1072 20.1072 22.6365 22.6365 23.5646 23.5646 25.7476 25.7476 26.2025 26.2025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3730 ( 979 PWs) bands (ev): -40.6247 -40.6247 -16.6672 -16.6672 -14.3435 -14.3435 -14.0891 -14.0891 9.0184 9.0184 12.1356 12.1356 13.9385 13.9385 15.3810 15.3810 15.9716 15.9716 21.5297 21.5297 22.5812 22.5812 23.7437 23.7437 25.8379 25.8379 27.2589 27.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.4974 ( 978 PWs) bands (ev): -40.6194 -40.6194 -16.6835 -16.6835 -14.3758 -14.3758 -14.0836 -14.0836 9.0084 9.0084 12.0771 12.0771 14.5370 14.5370 14.8283 14.8283 15.7916 15.7916 22.2930 22.2930 22.6490 22.6490 23.5725 23.5725 25.7017 25.7017 28.0983 28.0983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 976 PWs) bands (ev): -40.6429 -40.6429 -16.6203 -16.6203 -14.2742 -14.2742 -14.0521 -14.0521 9.9108 9.9108 11.3296 11.3296 13.0365 13.0365 16.0699 16.0699 18.1149 18.1149 18.8038 18.8038 20.6285 20.6285 22.2142 22.2142 26.7900 26.7900 28.6836 28.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1243 ( 976 PWs) bands (ev): -40.6377 -40.6377 -16.6308 -16.6308 -14.2714 -14.2714 -14.0892 -14.0892 9.9517 9.9517 11.2471 11.2471 13.0774 13.0774 16.0424 16.0424 17.0297 17.0297 19.9086 19.9086 21.4464 21.4464 22.3655 22.3655 26.3678 26.3678 27.8997 27.8997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2487 ( 982 PWs) bands (ev): -40.6254 -40.6254 -16.6593 -16.6593 -14.2897 -14.2897 -14.1485 -14.1485 9.8041 9.8041 11.1949 11.1949 13.3439 13.3439 15.9371 15.9371 16.1825 16.1825 21.1535 21.1535 22.6052 22.6052 23.3276 23.3276 25.7823 25.7823 26.9133 26.9133 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3730 ( 981 PWs) bands (ev): -40.6128 -40.6128 -16.6919 -16.6919 -14.3512 -14.3512 -14.1562 -14.1562 9.4777 9.4777 11.1428 11.1428 13.9551 13.9551 15.4919 15.4919 16.0832 16.0832 22.1578 22.1578 23.3355 23.3355 24.4522 24.4522 26.0109 26.0109 26.3071 26.3071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.4974 ( 972 PWs) bands (ev): -40.6073 -40.6073 -16.7066 -16.7066 -14.3823 -14.3823 -14.1513 -14.1513 9.3277 9.3277 11.0905 11.0905 14.4161 14.4161 15.2091 15.2091 16.0590 16.0590 22.5900 22.5900 23.7961 23.7961 24.5916 24.5916 26.0129 26.0129 26.8761 26.8761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 996 PWs) bands (ev): -40.6393 -40.6393 -16.6295 -16.6295 -14.2797 -14.2797 -14.0785 -14.0785 11.0823 11.0823 11.2178 11.2178 11.6839 11.6839 16.8436 16.8436 16.8914 16.8914 20.3165 20.3165 20.4539 20.4539 20.7638 20.7638 28.2709 28.2709 28.3417 28.3417 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1243 ( 981 PWs) bands (ev): -40.6337 -40.6337 -16.6396 -16.6396 -14.2685 -14.2685 -14.1233 -14.1233 10.9278 10.9278 11.0431 11.0431 12.0401 12.0401 16.4970 16.4970 16.5384 16.5384 20.9520 20.9520 21.1252 21.1252 21.2398 21.2398 27.7990 27.7990 27.8782 27.8782 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 0.9157 0.9157 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2487 ( 993 PWs) bands (ev): -40.6216 -40.6216 -16.6672 -16.6672 -14.2416 -14.2416 -14.2270 -14.2270 10.5563 10.5563 10.6250 10.6250 12.9611 12.9611 16.0300 16.0300 16.0848 16.0848 21.4867 21.4867 22.7473 22.7473 22.8245 22.8245 26.9031 26.9031 26.9825 26.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3730 ( 975 PWs) bands (ev): -40.6085 -40.6085 -16.6985 -16.6985 -14.3223 -14.3223 -14.2144 -14.2144 10.1915 10.1915 10.2195 10.2195 14.0022 14.0022 15.7950 15.7950 15.8665 15.8665 22.1543 22.1543 24.3265 24.3265 24.3727 24.3727 26.1119 26.1119 26.1671 26.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4974 ( 960 PWs) bands (ev): -40.6028 -40.6028 -16.7127 -16.7127 -14.3594 -14.3594 -14.2030 -14.2030 10.0436 10.0436 10.0565 10.0565 14.4817 14.4817 15.7371 15.7371 15.8122 15.8122 22.4931 22.4931 25.3257 25.3257 25.3295 25.3295 25.5217 25.5217 25.5222 25.5222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.2723 ev ! total energy = -152.23877295 Ry Harris-Foulkes estimate = -152.23877295 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.05416250 Ry hartree contribution = 20.11018037 Ry xc contribution = -25.79265892 Ry ewald contribution = -134.50207209 Ry smearing contrib. (-TS) = -0.00005982 Ry convergence has been achieved in 7 iterations Writing output data file B2Mo.save init_run : 0.54s CPU 0.61s WALL ( 1 calls) electrons : 9.88s CPU 10.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.48s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.39s CPU 8.78s WALL ( 7 calls) sum_band : 1.35s CPU 1.42s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.12s CPU 0.13s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 900 calls) cegterg : 8.21s CPU 8.46s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.48s WALL ( 420 calls) addusdens : 0.05s CPU 0.05s WALL ( 7 calls) Called by *egterg: h_psi : 4.59s CPU 4.74s WALL ( 1509 calls) s_psi : 0.16s CPU 0.19s WALL ( 1509 calls) g_psi : 0.00s CPU 0.01s WALL ( 1029 calls) cdiaghg : 3.28s CPU 3.34s WALL ( 1449 calls) cegterg:over : 0.20s CPU 0.21s WALL ( 1029 calls) cegterg:upda : 0.13s CPU 0.14s WALL ( 1029 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 420 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1449 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1449 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 2898 calls) Called by h_psi: h_psi:vloc : 4.14s CPU 4.24s WALL ( 1509 calls) h_psi:vnl : 0.45s CPU 0.49s WALL ( 1509 calls) add_vuspsi : 0.26s CPU 0.26s WALL ( 1509 calls) General routines calbec : 0.24s CPU 0.29s WALL ( 1929 calls) fft : 0.01s CPU 0.02s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 4.60s CPU 4.77s WALL ( 152180 calls) interpolate : 0.00s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 2.60s CPU 2.75s WALL ( 152472 calls) PWSCF : 12.57s CPU 14.43s WALL This run was terminated on: 13:42:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=