Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:47 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 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 39 12 3 4951 792 125 Max 40 13 4 4976 824 150 Sum 1417 433 121 178543 29059 4869 bravais-lattice index = 14 lattice parameter (alat) = 5.6711 a.u. unit-cell volume = 644.7557 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 5.671068 celldm(2)= 1.000000 celldm(3)= 4.081973 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 4.081973 ) 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 0.244980 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 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 Ge 4.00 72.64000 Ge( 1.00) C 4.00 12.01070 C( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -2.0409863 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0409863 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0816599), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0816599), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0816599), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0816599), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0816599), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0816599), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0816599), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0816599), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0816599), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0816599), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0816599), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0816599), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 178543 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 29059 G-vectors FFT dimensions: ( 25, 25, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 228, 82) NL pseudopotentials 0.33 Mb ( 114, 192) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 4953) G-vector shells 0.02 Mb ( 2242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 228, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.48 Mb ( 12150, 8) Initial potential from superposition of free atoms starting charge 67.99488, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.9 secs total energy = -629.22435023 Ry Harris-Foulkes estimate = -631.37944743 Ry estimated scf accuracy < 2.60323870 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 4.2 total cpu time spent up to now is 14.2 secs total energy = -628.36603219 Ry Harris-Foulkes estimate = -633.63241235 Ry estimated scf accuracy < 15.60811313 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.9 secs total energy = -630.74245330 Ry Harris-Foulkes estimate = -630.99532463 Ry estimated scf accuracy < 0.87654256 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.8 total cpu time spent up to now is 23.8 secs total energy = -630.85782806 Ry Harris-Foulkes estimate = -630.86308424 Ry estimated scf accuracy < 0.01639948 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 5.9 total cpu time spent up to now is 31.1 secs total energy = -630.86548784 Ry Harris-Foulkes estimate = -630.87091836 Ry estimated scf accuracy < 0.01144172 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 3.7 total cpu time spent up to now is 36.3 secs total energy = -630.86835514 Ry Harris-Foulkes estimate = -630.86966805 Ry estimated scf accuracy < 0.00510575 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 2.4 total cpu time spent up to now is 40.1 secs total energy = -630.86850548 Ry Harris-Foulkes estimate = -630.86874444 Ry estimated scf accuracy < 0.00080746 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.5 total cpu time spent up to now is 45.2 secs total energy = -630.86867920 Ry Harris-Foulkes estimate = -630.86868115 Ry estimated scf accuracy < 0.00000553 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 4.6 total cpu time spent up to now is 51.8 secs total energy = -630.86868261 Ry Harris-Foulkes estimate = -630.86868273 Ry estimated scf accuracy < 0.00000112 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 1.5 total cpu time spent up to now is 55.1 secs total energy = -630.86868240 Ry Harris-Foulkes estimate = -630.86868264 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 59.4 secs total energy = -630.86868253 Ry Harris-Foulkes estimate = -630.86868254 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 3.5 total cpu time spent up to now is 63.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3675 PWs) bands (ev): -49.8945 -49.8945 -49.8943 -49.8943 -49.8160 -49.8160 -49.8158 -49.8158 -24.3094 -24.3094 -24.3067 -24.3067 -24.1186 -24.1186 -24.1168 -24.1168 -23.5349 -23.5349 -23.5322 -23.5322 -23.3421 -23.3421 -23.3418 -23.3418 -23.2902 -23.2902 -23.2861 -23.2861 -23.2772 -23.2772 -23.2769 -23.2769 1.5368 1.5368 2.1241 2.1241 2.7229 2.7229 3.7545 3.7545 7.6726 7.6726 8.9483 8.9483 10.8167 10.8167 10.8231 10.8231 10.8457 10.8457 10.8535 10.8535 11.0143 11.0143 12.2250 12.2250 13.9565 13.9565 13.9789 13.9789 13.9973 13.9973 14.0185 14.0185 14.1442 14.1442 14.4040 14.4040 14.8175 14.8175 14.8276 14.8276 15.0062 15.0062 15.0073 15.0073 15.8591 15.8591 15.8647 15.8647 15.9553 15.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0817 ( 3621 PWs) bands (ev): -49.8944 -49.8944 -49.8943 -49.8943 -49.8159 -49.8159 -49.8158 -49.8158 -24.3087 -24.3087 -24.3074 -24.3074 -24.1181 -24.1181 -24.1173 -24.1173 -23.5342 -23.5342 -23.5329 -23.5329 -23.3420 -23.3420 -23.3419 -23.3419 -23.2892 -23.2892 -23.2871 -23.2871 -23.2771 -23.2771 -23.2770 -23.2770 1.6302 1.6302 1.8880 1.8880 3.0555 3.0555 3.5330 3.5330 7.9553 7.9553 8.5692 8.5692 10.8239 10.8239 10.8306 10.8306 10.8384 10.8384 10.8457 10.8457 11.3779 11.3779 11.9584 11.9584 13.9665 13.9665 13.9869 13.9869 13.9890 13.9890 14.0091 14.0091 14.2249 14.2249 14.3519 14.3519 14.8619 14.8619 14.8701 14.8701 14.9560 14.9560 14.9597 14.9597 15.8850 15.8850 15.8903 15.8903 15.9328 15.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3633 PWs) bands (ev): -49.8885 -49.8885 -49.8883 -49.8883 -49.8142 -49.8142 -49.8140 -49.8140 -24.3115 -24.3115 -24.3090 -24.3090 -24.1353 -24.1353 -24.1337 -24.1337 -23.5384 -23.5384 -23.5357 -23.5357 -23.3679 -23.3679 -23.3672 -23.3672 -23.3010 -23.3010 -23.3001 -23.3001 -23.2849 -23.2849 -23.2826 -23.2826 1.7804 1.7804 2.3037 2.3037 2.9801 2.9801 3.8904 3.8904 7.9578 7.9578 9.1796 9.1796 10.1201 10.1201 10.5695 10.5695 10.8702 10.8702 10.8961 10.8961 11.6054 11.6054 12.1898 12.1898 13.6618 13.6618 13.7454 13.7454 14.0102 14.0102 14.0678 14.0678 14.1400 14.1400 14.3992 14.3992 14.4457 14.4457 14.7696 14.7696 14.9293 14.9293 14.9917 14.9917 15.9039 15.9039 15.9716 15.9716 16.0301 16.0301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0817 ( 3623 PWs) bands (ev): -49.8884 -49.8884 -49.8884 -49.8884 -49.8142 -49.8142 -49.8141 -49.8141 -24.3109 -24.3109 -24.3097 -24.3097 -24.1349 -24.1349 -24.1341 -24.1341 -23.5377 -23.5377 -23.5364 -23.5364 -23.3677 -23.3677 -23.3674 -23.3674 -23.3007 -23.3007 -23.3003 -23.3003 -23.2843 -23.2843 -23.2832 -23.2832 1.8675 1.8675 2.1032 2.1032 3.2662 3.2662 3.6938 3.6938 8.2117 8.2117 8.7847 8.7847 10.3364 10.3364 10.5218 10.5218 10.8766 10.8766 10.8895 10.8895 11.7410 11.7410 12.0350 12.0350 13.6804 13.6804 13.7214 13.7214 14.0794 14.0794 14.0856 14.0856 14.1240 14.1240 14.2433 14.2433 14.6296 14.6296 14.8216 14.8216 14.8358 14.8358 14.9335 14.9335 15.9391 15.9391 16.0015 16.0015 16.0129 16.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6700 0.6700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3613 PWs) bands (ev): -49.8728 -49.8728 -49.8726 -49.8726 -49.8103 -49.8103 -49.8102 -49.8102 -24.3185 -24.3185 -24.3165 -24.3165 -24.1811 -24.1811 -24.1798 -24.1798 -23.5462 -23.5462 -23.5437 -23.5437 -23.4219 -23.4219 -23.4208 -23.4208 -23.3491 -23.3491 -23.3485 -23.3485 -23.2904 -23.2904 -23.2881 -23.2881 2.4372 2.4372 2.7685 2.7685 3.7368 3.7368 4.3071 4.3071 8.6781 8.6781 9.4924 9.4924 9.7552 9.7552 10.0452 10.0452 10.9466 10.9466 10.9691 10.9691 11.7577 11.7577 12.2384 12.2384 12.8390 12.8390 13.0706 13.0706 13.4445 13.4445 13.5616 13.5616 14.2358 14.2358 14.4519 14.4519 14.6399 14.6399 14.9894 14.9894 15.0039 15.0039 15.2088 15.2088 15.8664 15.8664 16.1131 16.1131 16.1228 16.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4867 0.4867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0817 ( 3620 PWs) bands (ev): -49.8728 -49.8728 -49.8727 -49.8727 -49.8103 -49.8103 -49.8102 -49.8102 -24.3180 -24.3180 -24.3170 -24.3170 -24.1808 -24.1808 -24.1801 -24.1801 -23.5456 -23.5456 -23.5443 -23.5443 -23.4216 -23.4216 -23.4210 -23.4210 -23.3489 -23.3489 -23.3486 -23.3486 -23.2899 -23.2899 -23.2887 -23.2887 2.5013 2.5013 2.6606 2.6606 3.9002 3.9002 4.1785 4.1785 8.8358 8.8358 9.2029 9.2029 9.9128 9.9128 10.0186 10.0186 10.9522 10.9522 10.9634 10.9634 11.8751 11.8751 12.1139 12.1139 12.8893 12.8893 13.0008 13.0008 13.4893 13.4893 13.5463 13.5463 14.2824 14.2824 14.3884 14.3884 14.7128 14.7128 14.8893 14.8893 15.0485 15.0485 15.1526 15.1526 15.9377 15.9377 16.0595 16.0595 16.2524 16.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3623 PWs) bands (ev): -49.8531 -49.8531 -49.8529 -49.8529 -49.8078 -49.8078 -49.8076 -49.8076 -24.3275 -24.3275 -24.3261 -24.3261 -24.2409 -24.2409 -24.2399 -24.2399 -23.5532 -23.5532 -23.5511 -23.5511 -23.4778 -23.4778 -23.4765 -23.4765 -23.3941 -23.3941 -23.3929 -23.3929 -23.3028 -23.3028 -23.3007 -23.3007 3.2055 3.2055 3.3106 3.3106 4.9178 4.9178 5.1442 5.1442 8.7575 8.7575 9.4176 9.4176 10.0271 10.0271 10.4134 10.4134 10.9392 10.9392 10.9734 10.9734 11.6227 11.6227 11.6713 11.6713 11.7837 11.7837 12.1363 12.1363 12.5356 12.5356 12.6223 12.6223 14.5301 14.5301 14.9265 14.9265 15.1119 15.1119 15.2168 15.2168 15.5471 15.5471 15.7342 15.7342 15.7522 15.7522 16.0290 16.0290 16.1304 16.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0817 ( 3626 PWs) bands (ev): -49.8531 -49.8531 -49.8530 -49.8530 -49.8077 -49.8077 -49.8077 -49.8077 -24.3271 -24.3271 -24.3264 -24.3264 -24.2406 -24.2406 -24.2401 -24.2401 -23.5526 -23.5526 -23.5516 -23.5516 -23.4775 -23.4775 -23.4768 -23.4768 -23.3938 -23.3938 -23.3932 -23.3932 -23.3023 -23.3023 -23.3013 -23.3013 3.2300 3.2300 3.2824 3.2824 4.9747 4.9747 5.0876 5.0876 8.8835 8.8835 9.1907 9.1907 10.1926 10.1926 10.3628 10.3628 10.9476 10.9476 10.9647 10.9647 11.5710 11.5710 11.6629 11.6629 11.8961 11.8961 12.0968 12.0968 12.5378 12.5378 12.5915 12.5915 14.6071 14.6071 14.7958 14.7958 15.1061 15.1061 15.1603 15.1603 15.6199 15.6199 15.6872 15.6872 15.8584 15.8584 16.0406 16.0406 16.1972 16.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9135 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3636 PWs) bands (ev): -49.8377 -49.8377 -49.8376 -49.8376 -49.8086 -49.8086 -49.8085 -49.8085 -24.3285 -24.3285 -24.3273 -24.3273 -24.2898 -24.2898 -24.2890 -24.2890 -23.5548 -23.5548 -23.5531 -23.5531 -23.5165 -23.5165 -23.5153 -23.5153 -23.4149 -23.4149 -23.4133 -23.4133 -23.3138 -23.3138 -23.3119 -23.3119 3.6385 3.6385 3.6660 3.6660 6.3126 6.3126 6.4874 6.4874 8.5201 8.5201 8.5915 8.5915 9.7849 9.7849 10.2193 10.2193 10.7243 10.7243 10.8870 10.8870 10.9373 10.9373 10.9943 10.9943 11.7007 11.7007 11.9898 11.9898 12.1137 12.1137 12.3163 12.3163 14.8515 14.8515 15.3650 15.3650 15.4783 15.4783 15.6015 15.6015 15.6744 15.6744 15.9026 15.9026 16.1759 16.1759 16.2076 16.2076 16.3654 16.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0817 ( 3622 PWs) bands (ev): -49.8377 -49.8377 -49.8376 -49.8376 -49.8086 -49.8086 -49.8085 -49.8085 -24.3282 -24.3282 -24.3276 -24.3276 -24.2896 -24.2896 -24.2892 -24.2892 -23.5543 -23.5543 -23.5535 -23.5535 -23.5162 -23.5162 -23.5156 -23.5156 -23.4145 -23.4145 -23.4137 -23.4137 -23.3133 -23.3133 -23.3123 -23.3123 3.6452 3.6452 3.6590 3.6590 6.3546 6.3546 6.4418 6.4418 8.5329 8.5329 8.5675 8.5675 9.9084 9.9084 10.1265 10.1265 10.7673 10.7673 10.8920 10.8920 10.9013 10.9013 10.9251 10.9251 11.7801 11.7801 11.9124 11.9124 12.1813 12.1813 12.2758 12.2758 14.9630 14.9630 15.2441 15.2441 15.4242 15.4242 15.5423 15.5423 15.7801 15.7801 15.8658 15.8658 16.2433 16.2433 16.3142 16.3142 16.3350 16.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3609 PWs) bands (ev): -49.8776 -49.8776 -49.8775 -49.8775 -49.8114 -49.8114 -49.8112 -49.8112 -24.3161 -24.3161 -24.3140 -24.3140 -24.1665 -24.1665 -24.1650 -24.1650 -23.5439 -23.5439 -23.5413 -23.5413 -23.4070 -23.4070 -23.4060 -23.4060 -23.3332 -23.3332 -23.3327 -23.3327 -23.2899 -23.2899 -23.2874 -23.2874 2.2326 2.2326 2.6263 2.6263 3.4881 3.4881 4.1643 4.1643 8.4881 8.4881 9.5952 9.5952 9.6103 9.6103 10.2041 10.2041 10.8597 10.8597 10.9020 10.9020 11.8852 11.8852 12.2269 12.2269 13.1108 13.1108 13.3179 13.3179 13.7429 13.7429 13.8611 13.8611 14.0736 14.0736 14.1692 14.1692 14.6588 14.6588 14.7959 14.7959 15.0110 15.0110 15.1232 15.1232 15.7304 15.7304 16.0440 16.0440 16.2348 16.2348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1916 0.1916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0817 ( 3612 PWs) bands (ev): -49.8776 -49.8776 -49.8775 -49.8775 -49.8113 -49.8113 -49.8113 -49.8113 -24.3156 -24.3156 -24.3145 -24.3145 -24.1661 -24.1661 -24.1654 -24.1654 -23.5432 -23.5432 -23.5419 -23.5419 -23.4067 -23.4067 -23.4062 -23.4062 -23.3332 -23.3332 -23.3327 -23.3327 -23.2893 -23.2893 -23.2880 -23.2880 2.3051 2.3051 2.4909 2.4909 3.6883 3.6883 4.0147 4.0147 8.6759 8.6759 9.1203 9.1203 9.9625 9.9625 10.1509 10.1509 10.8674 10.8674 10.8885 10.8885 11.9678 11.9678 12.1378 12.1378 13.1515 13.1515 13.2508 13.2508 13.8169 13.8169 13.9475 13.9475 13.9830 13.9830 14.1052 14.1052 14.7744 14.7744 14.8300 14.8300 14.9507 14.9507 15.0161 15.0161 15.8217 15.8217 15.9750 15.9750 16.3181 16.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3619 PWs) bands (ev): -49.8599 -49.8599 -49.8597 -49.8597 -49.8083 -49.8083 -49.8081 -49.8081 -24.3243 -24.3243 -24.3227 -24.3227 -24.2185 -24.2185 -24.2174 -24.2174 -23.5515 -23.5515 -23.5492 -23.5492 -23.4599 -23.4599 -23.4588 -23.4588 -23.3782 -23.3782 -23.3772 -23.3772 -23.3028 -23.3028 -23.3005 -23.3005 2.9581 2.9581 3.1316 3.1316 4.4713 4.4713 4.7718 4.7718 9.0309 9.0309 9.5238 9.5238 9.7221 9.7221 10.2222 10.2222 10.7515 10.7515 10.8671 10.8671 11.8910 11.8910 12.1891 12.1891 12.2159 12.2159 12.7397 12.7397 12.9701 12.9701 13.1445 13.1445 14.0443 14.0443 14.1040 14.1040 15.0067 15.0067 15.1910 15.1910 15.2794 15.2794 15.3967 15.3967 15.5409 15.5409 16.0032 16.0032 16.4344 16.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0817 ( 3623 PWs) bands (ev): -49.8598 -49.8598 -49.8597 -49.8597 -49.8083 -49.8083 -49.8082 -49.8082 -24.3239 -24.3239 -24.3231 -24.3231 -24.2182 -24.2182 -24.2177 -24.2177 -23.5510 -23.5510 -23.5498 -23.5498 -23.4596 -23.4596 -23.4590 -23.4590 -23.3781 -23.3781 -23.3773 -23.3773 -23.3023 -23.3023 -23.3011 -23.3011 2.9965 2.9965 3.0825 3.0825 4.5510 4.5510 4.7004 4.7004 9.1099 9.1099 9.3166 9.3166 9.9398 9.9398 10.1519 10.1519 10.7659 10.7659 10.8208 10.8208 11.9521 11.9521 12.0912 12.0912 12.3354 12.3354 12.5818 12.5818 13.0545 13.0545 13.1698 13.1698 14.0114 14.0114 14.0899 14.0899 15.0095 15.0095 15.1678 15.1678 15.4142 15.4142 15.4459 15.4459 15.5043 15.5043 15.8152 15.8152 16.5907 16.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3631 PWs) bands (ev): -49.8417 -49.8417 -49.8415 -49.8415 -49.8081 -49.8081 -49.8079 -49.8079 -24.3292 -24.3292 -24.3280 -24.3280 -24.2719 -24.2719 -24.2710 -24.2710 -23.5603 -23.5603 -23.5586 -23.5586 -23.5004 -23.5004 -23.4994 -23.4994 -23.4106 -23.4106 -23.4091 -23.4091 -23.3180 -23.3180 -23.3159 -23.3159 3.5440 3.5440 3.5796 3.5796 5.7872 5.7872 5.9323 5.9323 8.8072 8.8072 9.1566 9.1566 10.4303 10.4303 10.4660 10.4660 10.6960 10.6960 10.7031 10.7031 10.9027 10.9027 11.2062 11.2062 11.7346 11.7346 12.0042 12.0042 12.3832 12.3832 12.7242 12.7242 14.1420 14.1420 14.6069 14.6069 14.9991 14.9991 15.4014 15.4014 15.5989 15.5989 15.7841 15.7841 15.8976 15.8976 16.2018 16.2018 16.3658 16.3658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9147 0.9147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0817 ( 3629 PWs) bands (ev): -49.8416 -49.8416 -49.8416 -49.8416 -49.8080 -49.8080 -49.8079 -49.8079 -24.3289 -24.3289 -24.3283 -24.3283 -24.2717 -24.2717 -24.2712 -24.2712 -23.5601 -23.5601 -23.5589 -23.5589 -23.5003 -23.5003 -23.4995 -23.4995 -23.4103 -23.4103 -23.4093 -23.4093 -23.3175 -23.3175 -23.3164 -23.3164 3.5527 3.5527 3.5705 3.5705 5.8222 5.8222 5.8946 5.8946 8.8882 8.8882 9.0612 9.0612 10.4546 10.4546 10.5025 10.5025 10.6496 10.6496 10.7150 10.7150 10.9566 10.9566 11.0988 11.0988 11.8322 11.8322 11.9725 11.9725 12.4355 12.4355 12.6102 12.6102 14.2859 14.2859 14.5016 14.5016 15.1027 15.1027 15.3280 15.3280 15.5064 15.5064 15.7192 15.7192 15.9361 15.9361 16.0846 16.0846 16.5273 16.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3624 PWs) bands (ev): -49.8327 -49.8327 -49.8326 -49.8326 -49.8097 -49.8097 -49.8096 -49.8096 -24.3256 -24.3256 -24.3245 -24.3245 -24.3000 -24.3000 -24.2992 -24.2992 -23.5657 -23.5657 -23.5642 -23.5642 -23.5147 -23.5147 -23.5137 -23.5137 -23.4203 -23.4203 -23.4185 -23.4185 -23.3252 -23.3252 -23.3232 -23.3232 3.7371 3.7371 3.7545 3.7545 6.8924 6.8924 6.9765 6.9765 8.3229 8.3229 8.7428 8.7428 9.4597 9.4597 10.1324 10.1324 10.6437 10.6437 10.7321 10.7321 10.8082 10.8082 11.0656 11.0656 11.7685 11.7685 11.9756 11.9756 12.1470 12.1470 12.5726 12.5726 14.1574 14.1574 15.1783 15.1783 15.2399 15.2399 15.3141 15.3141 15.6763 15.6763 15.9355 15.9355 15.9926 15.9926 16.3981 16.3981 16.4285 16.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0817 ( 3625 PWs) bands (ev): -49.8327 -49.8327 -49.8326 -49.8326 -49.8097 -49.8097 -49.8096 -49.8096 -24.3253 -24.3253 -24.3248 -24.3248 -24.2998 -24.2998 -24.2994 -24.2994 -23.5656 -23.5656 -23.5644 -23.5644 -23.5146 -23.5146 -23.5138 -23.5138 -23.4200 -23.4200 -23.4189 -23.4189 -23.3247 -23.3247 -23.3237 -23.3237 3.7414 3.7414 3.7501 3.7501 6.9142 6.9142 6.9564 6.9564 8.3906 8.3906 8.5816 8.5816 9.6892 9.6892 10.0076 10.0076 10.6668 10.6668 10.7090 10.7090 10.8574 10.8574 10.9804 10.9804 11.8017 11.8017 11.8891 11.8891 12.2847 12.2847 12.4816 12.4816 14.3466 14.3466 14.7982 14.7982 15.2891 15.2891 15.2995 15.2995 15.7397 15.7397 15.8697 15.8697 16.1414 16.1414 16.3543 16.3543 16.5206 16.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3622 PWs) bands (ev): -49.8432 -49.8432 -49.8430 -49.8430 -49.8079 -49.8079 -49.8077 -49.8077 -24.3286 -24.3286 -24.3274 -24.3274 -24.2630 -24.2630 -24.2620 -24.2620 -23.5640 -23.5640 -23.5622 -23.5622 -23.4922 -23.4922 -23.4913 -23.4913 -23.4078 -23.4078 -23.4062 -23.4062 -23.3244 -23.3244 -23.3223 -23.3223 3.5033 3.5033 3.5437 3.5437 5.6372 5.6372 5.6870 5.6870 9.1055 9.1055 9.4989 9.4989 10.0121 10.0121 10.5008 10.5008 10.5952 10.5952 10.6358 10.6358 11.5677 11.5677 11.7005 11.7005 11.8822 11.8822 11.9478 11.9478 12.6773 12.6773 13.3472 13.3472 13.3824 13.3824 13.7872 13.7872 14.2665 14.2665 15.3134 15.3134 15.5723 15.5723 15.5915 15.5915 16.0226 16.0226 16.0395 16.0395 16.2594 16.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2222 0.3849 0.0817 ( 3616 PWs) bands (ev): -49.8431 -49.8431 -49.8431 -49.8431 -49.8079 -49.8079 -49.8078 -49.8078 -24.3283 -24.3283 -24.3277 -24.3277 -24.2627 -24.2627 -24.2622 -24.2622 -23.5637 -23.5637 -23.5625 -23.5625 -23.4921 -23.4921 -23.4914 -23.4914 -23.4077 -23.4077 -23.4063 -23.4063 -23.3240 -23.3240 -23.3227 -23.3227 3.5132 3.5132 3.5334 3.5334 5.6499 5.6499 5.6749 5.6749 9.1699 9.1699 9.3468 9.3468 10.2216 10.2216 10.5016 10.5016 10.5386 10.5386 10.5733 10.5733 11.5329 11.5329 11.5820 11.5820 12.0227 12.0227 12.0344 12.0344 12.6934 12.6934 12.9373 12.9373 13.6851 13.6851 13.7818 13.7818 14.5129 14.5129 15.0948 15.0948 15.3919 15.3919 15.5659 15.5659 15.9268 15.9268 15.9820 15.9820 16.6486 16.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3602 PWs) bands (ev): -49.8289 -49.8289 -49.8287 -49.8287 -49.8110 -49.8110 -49.8108 -49.8108 -24.3253 -24.3253 -24.3243 -24.3243 -24.2977 -24.2977 -24.2968 -24.2968 -23.5823 -23.5823 -23.5809 -23.5809 -23.5007 -23.5007 -23.5001 -23.5001 -23.4263 -23.4263 -23.4240 -23.4240 -23.3419 -23.3419 -23.3399 -23.3399 3.7994 3.7994 3.8061 3.8061 6.9558 6.9558 6.9979 6.9979 9.0751 9.0751 9.1631 9.1631 9.9927 9.9927 10.1352 10.1352 10.2691 10.2691 10.5947 10.5947 10.8099 10.8099 11.2759 11.2759 11.7924 11.7924 11.9276 11.9276 11.9917 11.9917 12.7701 12.7701 13.0764 13.0764 14.3795 14.3795 14.5703 14.5703 15.3121 15.3121 15.4486 15.4486 15.5616 15.5616 15.7841 15.7841 16.1903 16.1903 16.3668 16.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0817 ( 3611 PWs) bands (ev): -49.8289 -49.8289 -49.8288 -49.8288 -49.8110 -49.8110 -49.8109 -49.8109 -24.3251 -24.3251 -24.3246 -24.3246 -24.2975 -24.2975 -24.2970 -24.2970 -23.5822 -23.5822 -23.5810 -23.5810 -23.5006 -23.5006 -23.5002 -23.5002 -23.4262 -23.4262 -23.4241 -23.4241 -23.3416 -23.3416 -23.3402 -23.3402 3.8011 3.8011 3.8044 3.8044 6.9662 6.9662 6.9876 6.9876 9.0931 9.0931 9.1367 9.1367 10.0241 10.0241 10.0910 10.0910 10.3409 10.3409 10.4796 10.4796 10.9651 10.9651 11.1790 11.1790 11.8166 11.8166 11.8756 11.8756 12.1235 12.1235 12.4220 12.4220 13.5530 13.5530 14.1450 14.1450 14.5813 14.5813 14.8639 14.8639 15.6331 15.6331 15.7342 15.7342 16.0574 16.0574 16.2057 16.2057 16.2805 16.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3618 PWs) bands (ev): -49.8180 -49.8180 -49.8180 -49.8180 -49.8179 -49.8179 -49.8179 -49.8179 -24.3180 -24.3180 -24.3172 -24.3172 -24.3117 -24.3117 -24.3107 -24.3107 -23.5949 -23.5949 -23.5937 -23.5937 -23.4948 -23.4948 -23.4943 -23.4943 -23.4341 -23.4341 -23.4311 -23.4311 -23.3541 -23.3541 -23.3521 -23.3521 3.8908 3.8908 3.8917 3.8917 7.6456 7.6456 7.6529 7.6529 9.4407 9.4407 9.4717 9.4717 9.6502 9.6502 9.6694 9.6694 10.1086 10.1086 10.5412 10.5412 10.8733 10.8733 11.2651 11.2651 11.3585 11.3585 11.8460 11.8460 11.8631 11.8631 11.8945 11.8945 13.2174 13.2174 14.6126 14.6126 14.7185 14.7185 14.7466 14.7466 15.3910 15.3910 15.3916 15.3916 15.6391 15.6391 16.3153 16.3153 16.3406 16.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8761 0.8761 0.0029 0.0029 0.0004 0.0004 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 0.0817 ( 3594 PWs) bands (ev): -49.8180 -49.8180 -49.8180 -49.8180 -49.8178 -49.8178 -49.8178 -49.8178 -24.3180 -24.3180 -24.3172 -24.3172 -24.3117 -24.3117 -24.3107 -24.3107 -23.5949 -23.5949 -23.5938 -23.5938 -23.4948 -23.4948 -23.4943 -23.4943 -23.4341 -23.4341 -23.4311 -23.4311 -23.3540 -23.3540 -23.3522 -23.3522 3.8911 3.8911 3.8915 3.8915 7.6456 7.6456 7.6529 7.6529 9.4376 9.4376 9.4674 9.4674 9.6553 9.6553 9.6759 9.6759 10.1706 10.1706 10.3554 10.3554 11.1599 11.1599 11.2472 11.2472 11.3362 11.3362 11.6056 11.6056 11.8870 11.8870 11.9024 11.9024 13.5501 13.5501 14.1839 14.1839 14.6384 14.6384 14.6659 14.6659 15.5986 15.5986 15.6047 15.6047 15.9845 15.9845 15.9963 15.9963 16.0731 16.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5149 0.5149 0.1231 0.1231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6392 ev ! total energy = -630.86868254 Ry Harris-Foulkes estimate = -630.86868254 Ry estimated scf accuracy < 4.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -323.99633181 Ry hartree contribution = 193.92907338 Ry xc contribution = -104.20842844 Ry ewald contribution = -396.59275363 Ry smearing contrib. (-TS) = -0.00024203 Ry convergence has been achieved in 12 iterations Writing output data file V2GeC.save init_run : 1.92s CPU 2.20s WALL ( 1 calls) electrons : 57.42s CPU 60.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.56s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 48.68s CPU 49.88s WALL ( 12 calls) sum_band : 7.22s CPU 7.83s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.10s WALL ( 13 calls) newd : 1.34s CPU 1.94s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 600 calls) cegterg : 47.10s CPU 47.80s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.45s WALL ( 288 calls) addusdens : 0.91s CPU 1.44s WALL ( 12 calls) Called by *egterg: h_psi : 23.08s CPU 23.61s WALL ( 1328 calls) s_psi : 3.85s CPU 3.86s WALL ( 1328 calls) g_psi : 0.05s CPU 0.06s WALL ( 1016 calls) cdiaghg : 15.82s CPU 15.99s WALL ( 1304 calls) cegterg:over : 1.93s CPU 1.88s WALL ( 1016 calls) cegterg:upda : 1.46s CPU 1.49s WALL ( 1016 calls) cegterg:last : 0.43s CPU 0.49s WALL ( 288 calls) cdiaghg:chol : 0.91s CPU 0.94s WALL ( 1304 calls) cdiaghg:inve : 0.60s CPU 0.66s WALL ( 1304 calls) cdiaghg:para : 1.40s CPU 1.21s WALL ( 2608 calls) Called by h_psi: h_psi:vloc : 18.10s CPU 18.53s WALL ( 1328 calls) h_psi:vnl : 4.92s CPU 4.99s WALL ( 1328 calls) add_vuspsi : 2.64s CPU 2.61s WALL ( 1328 calls) General routines calbec : 3.12s CPU 3.22s WALL ( 1616 calls) fft : 0.24s CPU 0.23s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 19.05s CPU 19.38s WALL ( 313808 calls) interpolate : 0.08s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 8.20s CPU 8.42s WALL ( 314295 calls) PWSCF : 1m 2.42s CPU 1m 7.72s WALL This run was terminated on: 16:56:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=