Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:39:59 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 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 19 19 5 433 415 68 Max 20 20 6 436 427 72 Sum 703 685 211 15651 15189 2509 bravais-lattice index = 14 lattice parameter (alat) = 5.6125 a.u. unit-cell volume = 158.2626 (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 = 80.0000 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)= 5.612486 celldm(2)= 1.000000 celldm(3)= 1.033670 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 1.033670 ) 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 0.967427 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Cr 14.00 51.99610 Cr( 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= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012500 k( 2) = ( 0.0000000 0.0000000 0.1209283), wk = 0.0025000 k( 3) = ( 0.0000000 0.0000000 0.2418567), wk = 0.0025000 k( 4) = ( 0.0000000 0.0000000 0.3627850), wk = 0.0025000 k( 5) = ( 0.0000000 0.0000000 -0.4837134), wk = 0.0012500 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0075000 k( 7) = ( 0.0000000 0.1154701 0.1209283), wk = 0.0150000 k( 8) = ( 0.0000000 0.1154701 0.2418567), wk = 0.0150000 k( 9) = ( 0.0000000 0.1154701 0.3627850), wk = 0.0150000 k( 10) = ( 0.0000000 0.1154701 -0.4837134), wk = 0.0075000 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0075000 k( 12) = ( 0.0000000 0.2309401 0.1209283), wk = 0.0150000 k( 13) = ( 0.0000000 0.2309401 0.2418567), wk = 0.0150000 k( 14) = ( 0.0000000 0.2309401 0.3627850), wk = 0.0150000 k( 15) = ( 0.0000000 0.2309401 -0.4837134), wk = 0.0075000 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0075000 k( 17) = ( 0.0000000 0.3464102 0.1209283), wk = 0.0150000 k( 18) = ( 0.0000000 0.3464102 0.2418567), wk = 0.0150000 k( 19) = ( 0.0000000 0.3464102 0.3627850), wk = 0.0150000 k( 20) = ( 0.0000000 0.3464102 -0.4837134), wk = 0.0075000 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 0.4618802 0.1209283), wk = 0.0150000 k( 23) = ( 0.0000000 0.4618802 0.2418567), wk = 0.0150000 k( 24) = ( 0.0000000 0.4618802 0.3627850), wk = 0.0150000 k( 25) = ( 0.0000000 0.4618802 -0.4837134), wk = 0.0075000 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0037500 k( 27) = ( 0.0000000 -0.5773503 0.1209283), wk = 0.0075000 k( 28) = ( 0.0000000 -0.5773503 0.2418567), wk = 0.0075000 k( 29) = ( 0.0000000 -0.5773503 0.3627850), wk = 0.0075000 k( 30) = ( 0.0000000 -0.5773503 -0.4837134), wk = 0.0037500 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0075000 k( 32) = ( 0.1000000 0.1732051 0.1209283), wk = 0.0150000 k( 33) = ( 0.1000000 0.1732051 0.2418567), wk = 0.0150000 k( 34) = ( 0.1000000 0.1732051 0.3627850), wk = 0.0150000 k( 35) = ( 0.1000000 0.1732051 -0.4837134), wk = 0.0075000 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0150000 k( 37) = ( 0.1000000 0.2886751 0.1209283), wk = 0.0300000 k( 38) = ( 0.1000000 0.2886751 0.2418567), wk = 0.0300000 k( 39) = ( 0.1000000 0.2886751 0.3627850), wk = 0.0300000 k( 40) = ( 0.1000000 0.2886751 -0.4837134), wk = 0.0150000 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0150000 k( 42) = ( 0.1000000 0.4041452 0.1209283), wk = 0.0300000 k( 43) = ( 0.1000000 0.4041452 0.2418567), wk = 0.0300000 k( 44) = ( 0.1000000 0.4041452 0.3627850), wk = 0.0300000 k( 45) = ( 0.1000000 0.4041452 -0.4837134), wk = 0.0150000 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0150000 k( 47) = ( 0.1000000 0.5196152 0.1209283), wk = 0.0300000 k( 48) = ( 0.1000000 0.5196152 0.2418567), wk = 0.0300000 k( 49) = ( 0.1000000 0.5196152 0.3627850), wk = 0.0300000 k( 50) = ( 0.1000000 0.5196152 -0.4837134), wk = 0.0150000 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0075000 k( 52) = ( 0.2000000 0.3464102 0.1209283), wk = 0.0150000 k( 53) = ( 0.2000000 0.3464102 0.2418567), wk = 0.0150000 k( 54) = ( 0.2000000 0.3464102 0.3627850), wk = 0.0150000 k( 55) = ( 0.2000000 0.3464102 -0.4837134), wk = 0.0075000 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0150000 k( 57) = ( 0.2000000 0.4618802 0.1209283), wk = 0.0300000 k( 58) = ( 0.2000000 0.4618802 0.2418567), wk = 0.0300000 k( 59) = ( 0.2000000 0.4618802 0.3627850), wk = 0.0300000 k( 60) = ( 0.2000000 0.4618802 -0.4837134), wk = 0.0150000 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0075000 k( 62) = ( 0.2000000 0.5773503 0.1209283), wk = 0.0150000 k( 63) = ( 0.2000000 0.5773503 0.2418567), wk = 0.0150000 k( 64) = ( 0.2000000 0.5773503 0.3627850), wk = 0.0150000 k( 65) = ( 0.2000000 0.5773503 -0.4837134), wk = 0.0075000 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0075000 k( 67) = ( 0.3000000 0.5196152 0.1209283), wk = 0.0150000 k( 68) = ( 0.3000000 0.5196152 0.2418567), wk = 0.0150000 k( 69) = ( 0.3000000 0.5196152 0.3627850), wk = 0.0150000 k( 70) = ( 0.3000000 0.5196152 -0.4837134), wk = 0.0075000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012500 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0025000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0025000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0012500 k( 6) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0075000 k( 7) = ( 0.0000000 0.1000000 0.1250000), wk = 0.0150000 k( 8) = ( 0.0000000 0.1000000 0.2500000), wk = 0.0150000 k( 9) = ( 0.0000000 0.1000000 0.3750000), wk = 0.0150000 k( 10) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0075000 k( 11) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0075000 k( 12) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0150000 k( 13) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0150000 k( 14) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0150000 k( 15) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0075000 k( 16) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0075000 k( 17) = ( 0.0000000 0.3000000 0.1250000), wk = 0.0150000 k( 18) = ( 0.0000000 0.3000000 0.2500000), wk = 0.0150000 k( 19) = ( 0.0000000 0.3000000 0.3750000), wk = 0.0150000 k( 20) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0075000 k( 21) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0150000 k( 23) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0150000 k( 24) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0150000 k( 25) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0075000 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0037500 k( 27) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0075000 k( 28) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0075000 k( 29) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0075000 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0037500 k( 31) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0075000 k( 32) = ( 0.1000000 0.1000000 0.1250000), wk = 0.0150000 k( 33) = ( 0.1000000 0.1000000 0.2500000), wk = 0.0150000 k( 34) = ( 0.1000000 0.1000000 0.3750000), wk = 0.0150000 k( 35) = ( 0.1000000 0.1000000 -0.5000000), wk = 0.0075000 k( 36) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0150000 k( 37) = ( 0.1000000 0.2000000 0.1250000), wk = 0.0300000 k( 38) = ( 0.1000000 0.2000000 0.2500000), wk = 0.0300000 k( 39) = ( 0.1000000 0.2000000 0.3750000), wk = 0.0300000 k( 40) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0150000 k( 41) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0150000 k( 42) = ( 0.1000000 0.3000000 0.1250000), wk = 0.0300000 k( 43) = ( 0.1000000 0.3000000 0.2500000), wk = 0.0300000 k( 44) = ( 0.1000000 0.3000000 0.3750000), wk = 0.0300000 k( 45) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0150000 k( 46) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0150000 k( 47) = ( 0.1000000 0.4000000 0.1250000), wk = 0.0300000 k( 48) = ( 0.1000000 0.4000000 0.2500000), wk = 0.0300000 k( 49) = ( 0.1000000 0.4000000 0.3750000), wk = 0.0300000 k( 50) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0150000 k( 51) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0075000 k( 52) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0150000 k( 53) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0150000 k( 54) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0150000 k( 55) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0075000 k( 56) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0150000 k( 57) = ( 0.2000000 0.3000000 0.1250000), wk = 0.0300000 k( 58) = ( 0.2000000 0.3000000 0.2500000), wk = 0.0300000 k( 59) = ( 0.2000000 0.3000000 0.3750000), wk = 0.0300000 k( 60) = ( 0.2000000 0.3000000 -0.5000000), wk = 0.0150000 k( 61) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0075000 k( 62) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0150000 k( 63) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0150000 k( 64) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0150000 k( 65) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0075000 k( 66) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0075000 k( 67) = ( 0.3000000 0.3000000 0.1250000), wk = 0.0150000 k( 68) = ( 0.3000000 0.3000000 0.2500000), wk = 0.0150000 k( 69) = ( 0.3000000 0.3000000 0.3750000), wk = 0.0150000 k( 70) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0075000 Dense grid: 15651 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 15189 G-vectors FFT dimensions: ( 32, 32, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 28) NL pseudopotentials 0.05 Mb ( 58, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 116, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99802, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 16.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 3.0 secs total energy = -181.63339067 Ry Harris-Foulkes estimate = -184.71670984 Ry estimated scf accuracy < 3.68886369 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 5.6 secs total energy = -180.20708829 Ry Harris-Foulkes estimate = -189.62987680 Ry estimated scf accuracy < 31.43314830 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.7 secs total energy = -183.98885951 Ry Harris-Foulkes estimate = -184.01244816 Ry estimated scf accuracy < 0.10365121 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.2 secs total energy = -183.98412181 Ry Harris-Foulkes estimate = -183.99387477 Ry estimated scf accuracy < 0.03479510 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 10.6 secs total energy = -183.98613754 Ry Harris-Foulkes estimate = -183.98728609 Ry estimated scf accuracy < 0.00265144 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.7 total cpu time spent up to now is 12.5 secs total energy = -183.98670833 Ry Harris-Foulkes estimate = -183.98682558 Ry estimated scf accuracy < 0.00032125 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.2 total cpu time spent up to now is 14.1 secs total energy = -183.98676233 Ry Harris-Foulkes estimate = -183.98676383 Ry estimated scf accuracy < 0.00000364 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.2 total cpu time spent up to now is 15.8 secs total energy = -183.98676360 Ry Harris-Foulkes estimate = -183.98676373 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 1.8 total cpu time spent up to now is 17.2 secs total energy = -183.98676365 Ry Harris-Foulkes estimate = -183.98676365 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 2.4 total cpu time spent up to now is 19.0 secs total energy = -183.98676365 Ry Harris-Foulkes estimate = -183.98676365 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 1.8 total cpu time spent up to now is 20.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1883 PWs) bands (ev): -55.0706 -55.0706 -27.1039 -27.1039 -26.1679 -26.1679 -26.0635 -26.0635 1.9394 1.9394 12.9677 12.9677 12.9901 12.9901 13.3916 13.3916 13.9090 13.9090 16.5099 16.5099 16.5450 16.5450 19.0674 19.0674 19.1114 19.1114 21.9521 21.9523 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 0.1209 ( 1901 PWs) bands (ev): -55.0734 -55.0734 -27.1098 -27.1098 -26.1774 -26.1774 -26.0627 -26.0627 2.1538 2.1538 11.9806 11.9806 13.1405 13.1405 13.1634 13.1634 14.9068 14.9068 16.1640 16.1640 16.1965 16.1965 18.7429 18.7429 18.7845 18.7845 22.5727 22.5730 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 0.2419 ( 1877 PWs) bands (ev): -55.0664 -55.0664 -27.1225 -27.1225 -26.1967 -26.1967 -26.0590 -26.0590 2.7575 2.7575 10.1594 10.1594 13.6548 13.6548 13.6796 13.6796 15.5243 15.5243 15.5578 15.5578 15.8234 15.8234 17.8920 17.8920 17.9280 17.9280 23.5227 23.9998 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 0.3628 ( 1900 PWs) bands (ev): -55.0684 -55.0684 -27.1374 -27.1374 -26.2173 -26.2173 -26.0562 -26.0562 3.5835 3.5835 8.5203 8.5203 14.4684 14.4684 14.4979 14.4979 15.0134 15.0134 15.0413 15.0413 16.4541 16.4541 16.7501 16.7501 16.7784 16.7784 23.3155 23.3155 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 0.9998 0.9998 0.9980 0.9980 0.0000 0.0000 k = 0.0000 0.0000-0.4837 ( 1888 PWs) bands (ev): -55.0651 -55.0651 -27.1431 -27.1431 -26.2244 -26.2244 -26.0549 -26.0549 4.0792 4.0792 7.7452 7.7452 14.8363 14.8363 14.8610 14.8610 15.3763 15.3763 15.4344 15.4344 15.7087 15.7087 15.7122 15.7122 16.7151 16.7151 23.2353 23.2353 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 0.1155-0.0000 ( 1902 PWs) bands (ev): -55.0720 -55.0720 -27.1095 -27.1095 -26.1715 -26.1715 -26.0754 -26.0754 2.1322 2.1322 12.5027 12.5027 12.9713 12.9713 13.4566 13.4566 13.6656 13.6656 16.4841 16.4841 16.9725 16.9725 18.3835 18.3835 18.4652 18.4652 22.6017 22.6017 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1209 ( 1900 PWs) bands (ev): -55.0708 -55.0708 -27.1146 -27.1146 -26.1802 -26.1802 -26.0739 -26.0739 2.3418 2.3418 12.0463 12.0463 12.6428 12.6428 13.1038 13.1038 14.5869 14.5869 16.1191 16.1191 16.6288 16.6288 18.3850 18.3850 18.4718 18.4718 22.9454 22.9454 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 0.1155 0.2419 ( 1893 PWs) bands (ev): -55.0672 -55.0672 -27.1274 -27.1274 -26.2004 -26.2004 -26.0705 -26.0705 2.9291 2.9291 10.3004 10.3004 13.0274 13.0274 13.4421 13.4421 15.0501 15.0501 15.5429 15.5429 16.3082 16.3082 17.9394 17.9394 18.0813 18.0813 23.6955 23.6955 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 0.1155 0.3628 ( 1890 PWs) bands (ev): -55.0643 -55.0643 -27.1411 -27.1411 -26.2200 -26.2200 -26.0669 -26.0669 3.7238 3.7238 8.7253 8.7253 13.4850 13.4850 13.7559 13.7559 15.0422 15.0422 15.3658 15.3658 16.5311 16.5311 17.1223 17.1223 17.3018 17.3018 23.4322 23.4322 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 0.1155-0.4837 ( 1878 PWs) bands (ev): -55.0609 -55.0609 -27.1467 -27.1467 -26.2275 -26.2275 -26.0650 -26.0650 4.1901 4.1901 7.9880 7.9880 13.6845 13.6845 13.8379 13.8379 15.1090 15.1090 15.5618 15.5618 16.5698 16.5698 16.7505 16.7505 16.7883 16.7883 23.3449 23.3449 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 0.9997 0.9997 0.9959 0.9959 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 1920 PWs) bands (ev): -55.0701 -55.0701 -27.1238 -27.1238 -26.1821 -26.1821 -26.1023 -26.1023 2.6999 2.6999 11.2640 11.2640 12.9252 12.9252 13.2416 13.2416 13.5727 13.5727 16.3790 16.3790 17.4999 17.4999 17.6590 17.6590 17.9671 17.9671 23.2695 23.2695 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 0.2309 0.1209 ( 1919 PWs) bands (ev): -55.0692 -55.0692 -27.1285 -27.1285 -26.1907 -26.1907 -26.1011 -26.1011 2.8948 2.8948 11.3383 11.3383 12.2111 12.2111 12.9245 12.9245 14.1460 14.1460 16.0617 16.0617 17.0433 17.0433 17.9875 17.9875 18.2408 18.2408 23.2814 23.2814 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 0.2309 0.2419 ( 1908 PWs) bands (ev): -55.0648 -55.0648 -27.1400 -27.1400 -26.2104 -26.2104 -26.0977 -26.0977 3.4332 3.4332 10.6564 10.6564 11.6441 11.6441 12.8711 12.8711 14.4823 14.4823 15.7708 15.7708 16.5805 16.5805 18.2496 18.2496 18.2978 18.2978 23.1779 23.1779 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 0.2309 0.3628 ( 1899 PWs) bands (ev): -55.0606 -55.0606 -27.1524 -27.1524 -26.2297 -26.2297 -26.0939 -26.0939 4.1352 4.1352 9.3064 9.3064 11.8979 11.8979 12.7527 12.7527 14.4676 14.4676 15.8364 15.8364 16.6397 16.6397 17.8486 17.8486 18.1596 18.1596 23.2064 23.2064 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 0.2309-0.4837 ( 1910 PWs) bands (ev): -55.0617 -55.0617 -27.1582 -27.1582 -26.2381 -26.2381 -26.0927 -26.0927 4.5229 4.5229 8.6848 8.6848 12.0175 12.0175 12.6882 12.6882 14.3992 14.3992 15.9549 15.9549 16.8637 16.8637 17.4812 17.4812 18.0027 18.0027 23.2361 23.2361 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 0.4919 0.4919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 1906 PWs) bands (ev): -55.0607 -55.0607 -27.1418 -27.1418 -26.1999 -26.1999 -26.1266 -26.1266 3.6127 3.6127 9.6430 9.6430 12.8071 12.8071 12.9161 12.9161 13.5207 13.5207 16.2683 16.2683 17.2306 17.2306 17.2805 17.2805 19.0565 19.0565 23.6473 23.6473 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 0.3464 0.1209 ( 1915 PWs) bands (ev): -55.0616 -55.0616 -27.1462 -27.1462 -26.2076 -26.2076 -26.1268 -26.1268 3.7828 3.7828 9.6943 9.6943 12.3942 12.3942 12.6371 12.6371 13.7221 13.7221 16.2007 16.2007 17.0903 17.0903 17.6179 17.6179 18.9041 18.9041 22.7800 22.7800 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 0.3464 0.2419 ( 1907 PWs) bands (ev): -55.0578 -55.0578 -27.1565 -27.1565 -26.2257 -26.2257 -26.1252 -26.1252 4.2392 4.2392 9.8163 9.8163 11.4308 11.4308 12.2656 12.2656 13.8506 13.8506 16.2625 16.2625 16.7503 16.7503 18.2585 18.2585 18.8413 18.8413 22.0284 22.0284 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3628 ( 1907 PWs) bands (ev): -55.0553 -55.0553 -27.1676 -27.1676 -26.2442 -26.2442 -26.1227 -26.1227 4.7938 4.7938 9.8670 9.8670 10.5830 10.5830 11.9371 11.9371 13.7220 13.7220 16.4355 16.4355 16.8104 16.8104 18.5457 18.5457 18.7307 18.7307 22.0290 22.0290 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 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4837 ( 1902 PWs) bands (ev): -55.0533 -55.0533 -27.1723 -27.1723 -26.2517 -26.2517 -26.1212 -26.1212 5.0715 5.0715 9.7336 9.7336 10.3645 10.3645 11.8121 11.8121 13.6140 13.6140 16.5287 16.5287 17.0108 17.0108 18.2699 18.2699 18.8887 18.8887 22.3138 22.3138 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 0.4619-0.0000 ( 1908 PWs) bands (ev): -55.0561 -55.0561 -27.1578 -27.1578 -26.2202 -26.2202 -26.1399 -26.1399 4.8257 4.8257 7.9273 7.9273 12.6643 12.6643 12.7332 12.7332 13.3227 13.3227 16.1703 16.1703 17.1478 17.1478 17.5263 17.5263 19.8358 19.8358 22.8233 22.8233 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 0.4619 0.1209 ( 1909 PWs) bands (ev): -55.0552 -55.0552 -27.1615 -27.1615 -26.2260 -26.2260 -26.1414 -26.1414 4.9629 4.9629 7.9928 7.9928 12.3779 12.3779 12.5488 12.5488 13.3588 13.3588 16.4774 16.4774 17.2997 17.2997 17.3402 17.3402 19.5933 19.5933 21.8788 21.8788 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 0.4619 0.2419 ( 1912 PWs) bands (ev): -55.0533 -55.0533 -27.1710 -27.1710 -26.2416 -26.2416 -26.1428 -26.1428 5.3014 5.3014 8.2152 8.2152 11.8405 11.8405 12.0632 12.0632 13.2836 13.2836 16.8458 16.8458 16.9392 16.9392 18.0333 18.0333 19.4109 19.4109 20.9170 20.9170 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 0.7826 0.7826 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3628 ( 1913 PWs) bands (ev): -55.0511 -55.0511 -27.1811 -27.1811 -26.2586 -26.2586 -26.1419 -26.1419 5.6423 5.6423 8.6232 8.6232 11.3692 11.3692 11.4214 11.4214 13.0194 13.0194 16.9686 16.9686 17.0140 17.0140 18.9454 18.9454 19.1437 19.1437 20.7580 20.7580 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4837 ( 1898 PWs) bands (ev): -55.0471 -55.0471 -27.1850 -27.1850 -26.2652 -26.2652 -26.1406 -26.1406 5.7808 5.7808 8.9340 8.9340 10.9239 10.9239 11.2708 11.2708 12.8812 12.8812 17.0720 17.0720 17.1305 17.1305 18.9222 18.9222 19.3839 19.3839 21.0322 21.0322 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 = 0.0000-0.5774 0.0000 ( 1882 PWs) bands (ev): -55.0488 -55.0488 -27.1634 -27.1634 -26.2278 -26.2278 -26.1430 -26.1430 6.2243 6.2243 6.3513 6.3513 12.6015 12.6015 12.6843 12.6843 13.2248 13.2248 16.1428 16.1428 17.1612 17.1612 17.7385 17.7385 20.0768 20.0768 22.6718 22.6718 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 = 0.0000-0.5774 0.1209 ( 1902 PWs) bands (ev): -55.0518 -55.0518 -27.1675 -27.1675 -26.2337 -26.2337 -26.1456 -26.1456 6.3387 6.3387 6.4349 6.4349 12.2768 12.2768 12.6215 12.6215 13.2037 13.2037 16.6556 16.6556 17.1700 17.1700 17.4598 17.4598 19.9621 19.9621 21.4071 21.4071 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 = 0.0000-0.5774 0.2419 ( 1924 PWs) bands (ev): -55.0537 -55.0537 -27.1771 -27.1771 -26.2491 -26.2491 -26.1485 -26.1485 6.3075 6.3075 7.0167 7.0167 11.6905 11.6905 12.4764 12.4764 12.9324 12.9324 17.0203 17.0203 17.2155 17.2155 17.7952 17.7952 19.9281 19.9281 20.1668 20.1668 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 = 0.0000-0.5774 0.3628 ( 1922 PWs) bands (ev): -55.0509 -55.0509 -27.1866 -27.1866 -26.2650 -26.2650 -26.1485 -26.1485 6.2755 6.2755 7.7777 7.7777 11.2464 11.2464 12.2339 12.2339 12.3384 12.3384 17.0275 17.0275 17.2636 17.2636 18.9774 18.9774 19.4574 19.4574 20.1543 20.1543 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 = 0.0000-0.5774-0.4837 ( 1924 PWs) bands (ev): -55.0504 -55.0504 -27.1909 -27.1909 -26.2719 -26.2719 -26.1481 -26.1481 6.2613 6.2613 8.2036 8.2036 11.0868 11.0868 11.7727 11.7727 12.2808 12.2808 17.1611 17.1611 17.2853 17.2853 19.2175 19.2175 19.5322 19.5322 20.4219 20.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1924 PWs) bands (ev): -55.0726 -55.0726 -27.1195 -27.1195 -26.1785 -26.1785 -26.0951 -26.0951 2.5125 2.5125 11.7537 11.7537 12.6910 12.6910 13.3582 13.3582 13.6866 13.6866 16.3661 16.3661 17.6906 17.6906 17.7164 17.7164 17.8231 17.8231 23.5528 23.5529 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 = 0.1000 0.1732 0.1209 ( 1915 PWs) bands (ev): -55.0700 -55.0700 -27.1241 -27.1241 -26.1870 -26.1870 -26.0934 -26.0934 2.7123 2.7123 11.8608 11.8608 12.1553 12.1553 12.7428 12.7428 14.4681 14.4681 15.8732 15.8732 17.1488 17.1488 17.9692 17.9692 18.2559 18.2559 23.6957 23.6957 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 = 0.1000 0.1732 0.2419 ( 1893 PWs) bands (ev): -55.0635 -55.0635 -27.1357 -27.1357 -26.2066 -26.2066 -26.0895 -26.0895 3.2671 3.2671 10.5652 10.5652 12.1369 12.1369 12.8276 12.8276 15.1214 15.1214 15.1804 15.1804 16.7149 16.7149 17.9485 17.9485 18.3840 18.3840 23.6999 23.6999 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 = 0.1000 0.1732 0.3628 ( 1898 PWs) bands (ev): -55.0621 -55.0621 -27.1488 -27.1488 -26.2264 -26.2264 -26.0863 -26.0863 3.9996 3.9996 9.1209 9.1209 12.4360 12.4360 12.8691 12.8691 14.7209 14.7209 15.6237 15.6237 16.6928 16.6928 17.4913 17.4913 18.0529 18.0529 23.4219 23.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.4837 ( 1910 PWs) bands (ev): -55.0634 -55.0634 -27.1548 -27.1548 -26.2348 -26.2348 -26.0850 -26.0850 4.4122 4.4122 8.4579 8.4579 12.5654 12.5654 12.8663 12.8663 14.6035 14.6035 15.8301 15.8301 16.8255 16.8255 17.2236 17.2236 17.7356 17.7356 23.3475 23.3475 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 0.9413 0.9413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 1915 PWs) bands (ev): -55.0650 -55.0650 -27.1354 -27.1354 -26.1912 -26.1912 -26.1215 -26.1215 3.2533 3.2533 10.4693 10.4693 12.1598 12.1598 13.0508 13.0508 14.0477 14.0477 16.1477 16.1477 17.0595 17.0595 17.4900 17.4900 18.8278 18.8278 24.0757 24.0757 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 = 0.1000 0.2887 0.1209 ( 1922 PWs) bands (ev): -55.0654 -55.0654 -27.1399 -27.1399 -26.1996 -26.1996 -26.1209 -26.1209 3.4329 3.4329 10.5319 10.5319 12.1021 12.1021 12.3505 12.3505 14.4508 14.4508 15.6667 15.6667 17.3069 17.3069 17.6399 17.6399 18.6968 18.6968 23.4258 23.4258 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 = 0.1000 0.2887 0.2419 ( 1911 PWs) bands (ev): -55.0609 -55.0609 -27.1505 -27.1505 -26.2187 -26.2187 -26.1180 -26.1180 3.9218 3.9218 10.6157 10.6157 11.1512 11.1512 12.0814 12.0814 14.4354 14.4354 15.6550 15.6550 16.9885 16.9885 18.0823 18.0823 18.7318 18.7318 22.8625 22.8625 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3628 ( 1906 PWs) bands (ev): -55.0575 -55.0575 -27.1621 -27.1621 -26.2378 -26.2378 -26.1147 -26.1147 4.5352 4.5352 9.8304 9.8304 10.9947 10.9947 11.9638 11.9638 14.0430 14.0430 16.1424 16.1424 16.8711 16.8711 18.0400 18.0400 18.7563 18.7563 22.7719 22.7719 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 0.3588 0.3588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4837 ( 1910 PWs) bands (ev): -55.0571 -55.0571 -27.1673 -27.1673 -26.2457 -26.2457 -26.1134 -26.1134 4.8556 4.8556 9.3355 9.3355 11.0683 11.0683 11.9088 11.9088 13.8818 13.8818 16.3415 16.3415 16.9576 16.9576 17.8939 17.8939 18.7099 18.7099 22.8255 22.8255 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 1921 PWs) bands (ev): -55.0602 -55.0602 -27.1527 -27.1527 -26.2098 -26.2098 -26.1416 -26.1416 4.3168 4.3168 8.8613 8.8613 11.6919 11.6919 12.8670 12.8670 14.2370 14.2370 15.9065 15.9065 16.8693 16.8693 17.4998 17.4998 19.9025 19.9025 23.0383 23.0383 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 0.3904 0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1209 ( 1918 PWs) bands (ev): -55.0586 -55.0586 -27.1564 -27.1564 -26.2161 -26.2161 -26.1423 -26.1423 4.4669 4.4669 8.9152 8.9152 11.6245 11.6245 12.5324 12.5324 14.1293 14.1293 15.9341 15.9341 17.2999 17.2999 17.4320 17.4320 19.5276 19.5276 22.4169 22.4169 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 = 0.1000 0.4041 0.2419 ( 1918 PWs) bands (ev): -55.0561 -55.0561 -27.1662 -27.1662 -26.2333 -26.2333 -26.1420 -26.1420 4.8567 4.8567 9.0754 9.0754 11.4004 11.4004 11.8509 11.8509 13.7415 13.7415 16.2965 16.2965 17.1595 17.1595 18.0712 18.0712 19.2037 19.2037 21.6619 21.6619 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 = 0.1000 0.4041 0.3628 ( 1912 PWs) bands (ev): -55.0525 -55.0525 -27.1764 -27.1764 -26.2509 -26.2509 -26.1399 -26.1399 5.2982 5.2982 9.3411 9.3411 10.8934 10.8934 11.3538 11.3538 13.3409 13.3409 16.7384 16.7384 17.0577 17.0577 18.5343 18.5343 19.1470 19.1470 21.4911 21.4911 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.4837 ( 1916 PWs) bands (ev): -55.0522 -55.0522 -27.1810 -27.1810 -26.2585 -26.2585 -26.1390 -26.1390 5.5017 5.5017 9.5690 9.5690 10.4675 10.4675 11.2297 11.2297 13.1730 13.1730 16.9388 16.9388 17.0957 17.0957 18.5109 18.5109 19.2540 19.2540 21.6158 21.6158 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 1913 PWs) bands (ev): -55.0550 -55.0550 -27.1635 -27.1635 -26.2234 -26.2234 -26.1504 -26.1504 5.6538 5.6538 7.2018 7.2018 11.4287 11.4287 12.8023 12.8023 14.2373 14.2373 15.7378 15.7378 17.0020 17.0020 17.6031 17.6031 20.5254 20.5254 22.6652 22.6652 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 = 0.1000 0.5196 0.1209 ( 1908 PWs) bands (ev): -55.0529 -55.0529 -27.1669 -27.1669 -26.2286 -26.2286 -26.1521 -26.1521 5.7658 5.7658 7.2820 7.2820 11.3615 11.3615 12.6873 12.6873 13.8176 13.8176 16.3030 16.3030 17.1332 17.1332 17.5010 17.5010 20.2247 20.2247 21.6372 21.6372 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 = 0.1000 0.5196 0.2419 ( 1917 PWs) bands (ev): -55.0523 -55.0523 -27.1762 -27.1762 -26.2439 -26.2439 -26.1541 -26.1541 5.9975 5.9975 7.5752 7.5752 11.1638 11.1638 12.3848 12.3848 13.1895 13.1895 16.8809 16.8809 17.2528 17.2528 17.8609 17.8609 19.8137 19.8137 20.6193 20.6193 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 0.2144 0.2144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3628 ( 1923 PWs) bands (ev): -55.0511 -55.0511 -27.1860 -27.1860 -26.2607 -26.2607 -26.1536 -26.1536 6.1612 6.1612 8.0828 8.0828 10.9531 10.9531 11.9135 11.9135 12.6816 12.6816 17.0461 17.0461 17.3275 17.3275 18.7803 18.7803 19.3981 19.3981 20.4014 20.4014 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 = 0.1000 0.5196-0.4837 ( 1924 PWs) bands (ev): -55.0504 -55.0504 -27.1902 -27.1902 -26.2678 -26.2678 -26.1529 -26.1529 6.2094 6.2094 8.3979 8.3979 10.8818 10.8818 11.5687 11.5687 12.5117 12.5117 17.1476 17.1476 17.4047 17.4047 19.0308 19.0308 19.3363 19.3363 20.5262 20.5262 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 = 0.2000 0.3464-0.0000 ( 1918 PWs) bands (ev): -55.0603 -55.0603 -27.1503 -27.1503 -26.2028 -26.2028 -26.1450 -26.1450 4.1456 4.1456 9.5720 9.5720 10.8817 10.8817 12.9764 12.9764 14.7491 14.7491 15.6575 15.6575 16.5856 16.5856 17.5483 17.5483 20.0509 20.0509 23.1595 23.1595 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 = 0.2000 0.3464 0.1209 ( 1917 PWs) bands (ev): -55.0591 -55.0591 -27.1541 -27.1541 -26.2098 -26.2098 -26.1452 -26.1452 4.2996 4.2996 9.6240 9.6240 10.8569 10.8569 12.5430 12.5430 14.9342 14.9342 15.1875 15.1875 17.2863 17.2863 17.5015 17.5015 19.5790 19.5790 22.8180 22.8180 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 = 0.2000 0.3464 0.2419 ( 1924 PWs) bands (ev): -55.0579 -55.0579 -27.1642 -27.1642 -26.2281 -26.2281 -26.1441 -26.1441 4.7052 4.7052 9.7554 9.7554 10.7499 10.7499 11.7776 11.7776 14.0724 14.0724 15.9548 15.9548 17.3125 17.3125 18.0083 18.0083 19.1460 19.1460 22.2677 22.2677 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 = 0.2000 0.3464 0.3628 ( 1913 PWs) bands (ev): -55.0533 -55.0533 -27.1744 -27.1744 -26.2464 -26.2464 -26.1411 -26.1411 5.1795 5.1795 9.8975 9.8975 10.5019 10.5019 11.1986 11.1986 13.4899 13.4899 16.6320 16.6320 17.1343 17.1343 18.2740 18.2740 19.1707 19.1707 22.0286 22.0286 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 = 0.2000 0.3464-0.4837 ( 1916 PWs) bands (ev): -55.0529 -55.0529 -27.1791 -27.1791 -26.2543 -26.2543 -26.1397 -26.1397 5.4064 5.4064 9.9599 9.9599 10.3056 10.3056 11.0311 11.0311 13.2849 13.2849 16.9080 16.9080 17.0841 17.0841 18.2918 18.2918 19.2350 19.2350 22.0056 22.0056 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 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 1916 PWs) bands (ev): -55.0557 -55.0557 -27.1624 -27.1624 -26.2123 -26.2123 -26.1632 -26.1632 5.3343 5.3343 8.2794 8.2794 10.0624 10.0624 13.0528 13.0528 15.1263 15.1263 15.2359 15.2359 16.5163 16.5163 17.4981 17.4981 21.1872 21.1872 22.6690 22.6690 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 = 0.2000 0.4619 0.1209 ( 1914 PWs) bands (ev): -55.0542 -55.0542 -27.1659 -27.1659 -26.2179 -26.2179 -26.1647 -26.1647 5.4512 5.4512 8.3307 8.3307 10.0935 10.0935 12.8059 12.8059 14.3332 14.3332 15.8600 15.8600 17.0313 17.0313 17.4763 17.4763 20.5619 20.5619 22.1688 22.1688 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 = 0.2000 0.4619 0.2419 ( 1912 PWs) bands (ev): -55.0512 -55.0512 -27.1749 -27.1749 -26.2343 -26.2343 -26.1647 -26.1647 5.7361 5.7361 8.4787 8.4787 10.1812 10.1812 12.2757 12.2757 13.5212 13.5212 16.5518 16.5518 17.3931 17.3931 17.8979 17.8979 19.7469 19.7469 21.4055 21.4055 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 = 0.2000 0.4619 0.3628 ( 1921 PWs) bands (ev): -55.0507 -55.0507 -27.1849 -27.1849 -26.2527 -26.2527 -26.1629 -26.1629 6.0201 6.0201 8.6751 8.6751 10.3360 10.3360 11.6988 11.6988 12.9536 12.9536 17.0368 17.0368 17.4467 17.4467 18.5124 18.5124 19.3579 19.3579 20.9243 20.9243 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 = 0.2000 0.4619-0.4837 ( 1922 PWs) bands (ev): -55.0500 -55.0500 -27.1891 -27.1891 -26.2601 -26.2601 -26.1618 -26.1618 6.1360 6.1360 8.7760 8.7760 10.4797 10.4797 11.3706 11.3706 12.7529 12.7529 17.1278 17.1278 17.5944 17.5944 18.6888 18.6888 19.3085 19.3085 20.8097 20.8097 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 = 0.2000 0.5774-0.0000 ( 1906 PWs) bands (ev): -55.0519 -55.0519 -27.1668 -27.1668 -26.2161 -26.2161 -26.1693 -26.1693 6.7056 6.7056 6.8057 6.8057 9.8370 9.8370 13.1308 13.1308 14.8903 14.8903 15.3194 15.3194 16.7843 16.7843 17.3071 17.3071 21.6404 21.6404 22.5651 22.5651 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1209 ( 1906 PWs) bands (ev): -55.0508 -55.0508 -27.1702 -27.1702 -26.2211 -26.2211 -26.1714 -26.1714 6.7032 6.7032 6.9709 6.9709 9.8824 9.8824 12.9794 12.9794 14.0355 14.0355 16.2254 16.2254 16.9392 16.9392 17.3660 17.3660 21.2573 21.2573 21.6490 21.6490 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2419 ( 1912 PWs) bands (ev): -55.0498 -55.0498 -27.1792 -27.1792 -26.2367 -26.2367 -26.1728 -26.1728 6.6955 6.6955 7.3932 7.3932 10.0062 10.0062 12.6482 12.6482 13.1517 13.1517 16.9595 16.9595 17.3058 17.3058 17.7807 17.7807 20.4372 20.4372 20.6092 20.6092 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3628 ( 1923 PWs) bands (ev): -55.0495 -55.0495 -27.1889 -27.1889 -26.2548 -26.2548 -26.1713 -26.1713 6.6864 6.6864 7.8525 7.8525 10.1833 10.1833 12.3574 12.3574 12.4664 12.4664 17.1042 17.1042 17.7369 17.7369 18.5843 18.5843 19.5466 19.5466 20.2104 20.2104 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 = 0.2000 0.5774-0.4837 ( 1926 PWs) bands (ev): -55.0493 -55.0493 -27.1930 -27.1930 -26.2623 -26.2623 -26.1703 -26.1703 6.6820 6.6820 8.0535 8.0535 10.3002 10.3002 12.1623 12.1623 12.2472 12.2472 17.1461 17.1461 17.9821 17.9821 18.9724 18.9724 19.1550 19.1550 20.0940 20.0940 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 = 0.3000 0.5196-0.0000 ( 1916 PWs) bands (ev): -55.0532 -55.0532 -27.1682 -27.1682 -26.2055 -26.2055 -26.1855 -26.1855 6.5946 6.5946 7.7846 7.7846 8.6373 8.6373 13.4863 13.4863 14.3178 14.3178 16.1339 16.1339 16.3412 16.3412 17.0716 17.0716 22.2637 22.2637 22.4899 22.4899 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 = 0.3000 0.5196 0.1209 ( 1914 PWs) bands (ev): -55.0518 -55.0518 -27.1715 -27.1715 -26.2111 -26.2111 -26.1868 -26.1868 6.6566 6.6566 7.8054 7.8054 8.7846 8.7846 13.2268 13.2268 13.8794 13.8794 16.4143 16.4143 16.8283 16.8283 17.1437 17.1437 21.5511 21.5511 21.9996 21.9996 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 0.9290 0.9290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2419 ( 1916 PWs) bands (ev): -55.0500 -55.0500 -27.1802 -27.1802 -26.2293 -26.2293 -26.1853 -26.1853 6.7852 6.7852 7.8571 7.8571 9.2032 9.2032 12.7201 12.7201 13.1670 13.1670 16.8915 16.8915 17.4255 17.4255 17.6903 17.6903 20.4578 20.4578 21.0657 21.0657 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 0.1111 0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3628 ( 1923 PWs) bands (ev): -55.0491 -55.0491 -27.1898 -27.1898 -26.2494 -26.2494 -26.1815 -26.1815 6.8867 6.8867 7.9107 7.9107 9.7330 9.7330 12.2875 12.2875 12.6456 12.6456 17.0905 17.0905 18.0103 18.0103 18.4643 18.4643 19.5994 19.5994 20.2227 20.2227 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 = 0.3000 0.5196-0.4837 ( 1920 PWs) bands (ev): -55.0476 -55.0476 -27.1937 -27.1937 -26.2573 -26.2573 -26.1796 -26.1796 6.9223 6.9223 7.9334 7.9334 9.9988 9.9988 12.1101 12.1101 12.4597 12.4597 17.1297 17.1297 18.4526 18.4526 18.8934 18.8934 19.1386 19.1386 19.7733 19.7733 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 16.8632 ev ! total energy = -183.98676365 Ry Harris-Foulkes estimate = -183.98676365 Ry estimated scf accuracy < 1.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -65.62532990 Ry hartree contribution = 43.85990288 Ry xc contribution = -25.85519566 Ry ewald contribution = -136.36599377 Ry smearing contrib. (-TS) = -0.00014720 Ry convergence has been achieved in 11 iterations Writing output data file CrB2.save init_run : 0.61s CPU 0.69s WALL ( 1 calls) electrons : 18.41s CPU 19.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.60s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.41s CPU 17.19s WALL ( 11 calls) sum_band : 1.85s CPU 1.91s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.01s WALL ( 12 calls) newd : 0.12s CPU 0.12s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1610 calls) cegterg : 15.72s CPU 16.31s WALL ( 770 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.11s WALL ( 770 calls) addusdens : 0.00s CPU 0.01s WALL ( 11 calls) Called by *egterg: h_psi : 8.67s CPU 9.17s WALL ( 2644 calls) s_psi : 0.21s CPU 0.19s WALL ( 2644 calls) g_psi : 0.01s CPU 0.03s WALL ( 1804 calls) cdiaghg : 6.09s CPU 6.06s WALL ( 2574 calls) cegterg:over : 0.37s CPU 0.48s WALL ( 1804 calls) cegterg:upda : 0.29s CPU 0.34s WALL ( 1804 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 770 calls) cdiaghg:chol : 0.33s CPU 0.32s WALL ( 2574 calls) cdiaghg:inve : 0.09s CPU 0.08s WALL ( 2574 calls) cdiaghg:para : 0.45s CPU 0.43s WALL ( 5148 calls) Called by h_psi: h_psi:vloc : 7.73s CPU 8.17s WALL ( 2644 calls) h_psi:vnl : 0.92s CPU 0.98s WALL ( 2644 calls) add_vuspsi : 0.46s CPU 0.51s WALL ( 2644 calls) General routines calbec : 0.62s CPU 0.62s WALL ( 3414 calls) fft : 0.03s CPU 0.03s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 8.78s CPU 9.17s WALL ( 273368 calls) interpolate : 0.02s CPU 0.01s WALL ( 92 calls) Parallel routines fft_scatter : 5.53s CPU 5.78s WALL ( 273816 calls) PWSCF : 20.71s CPU 22.94s WALL This run was terminated on: 13:40:21 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=