Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:47 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 5 474 458 71 Max 21 21 6 479 471 78 Sum 745 733 211 17123 16763 2749 bravais-lattice index = 14 lattice parameter (alat) = 5.7244 a.u. unit-cell volume = 173.1292 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 5.724358 celldm(2)= 1.000000 celldm(3)= 1.065760 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 1.065760 ) 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 0.938298 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) Ti 12.00 47.86700 Ti( 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 0.1172872), wk = 0.0025000 k( 3) = ( 0.0000000 0.0000000 0.2345744), wk = 0.0025000 k( 4) = ( 0.0000000 0.0000000 0.3518616), wk = 0.0025000 k( 5) = ( 0.0000000 0.0000000 -0.4691488), wk = 0.0012500 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0075000 k( 7) = ( 0.0000000 0.1154701 0.1172872), wk = 0.0150000 k( 8) = ( 0.0000000 0.1154701 0.2345744), wk = 0.0150000 k( 9) = ( 0.0000000 0.1154701 0.3518616), wk = 0.0150000 k( 10) = ( 0.0000000 0.1154701 -0.4691488), wk = 0.0075000 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0075000 k( 12) = ( 0.0000000 0.2309401 0.1172872), wk = 0.0150000 k( 13) = ( 0.0000000 0.2309401 0.2345744), wk = 0.0150000 k( 14) = ( 0.0000000 0.2309401 0.3518616), wk = 0.0150000 k( 15) = ( 0.0000000 0.2309401 -0.4691488), wk = 0.0075000 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0075000 k( 17) = ( 0.0000000 0.3464102 0.1172872), wk = 0.0150000 k( 18) = ( 0.0000000 0.3464102 0.2345744), wk = 0.0150000 k( 19) = ( 0.0000000 0.3464102 0.3518616), wk = 0.0150000 k( 20) = ( 0.0000000 0.3464102 -0.4691488), wk = 0.0075000 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 0.4618802 0.1172872), wk = 0.0150000 k( 23) = ( 0.0000000 0.4618802 0.2345744), wk = 0.0150000 k( 24) = ( 0.0000000 0.4618802 0.3518616), wk = 0.0150000 k( 25) = ( 0.0000000 0.4618802 -0.4691488), wk = 0.0075000 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0037500 k( 27) = ( 0.0000000 -0.5773503 0.1172872), wk = 0.0075000 k( 28) = ( 0.0000000 -0.5773503 0.2345744), wk = 0.0075000 k( 29) = ( 0.0000000 -0.5773503 0.3518616), wk = 0.0075000 k( 30) = ( 0.0000000 -0.5773503 -0.4691488), wk = 0.0037500 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0075000 k( 32) = ( 0.1000000 0.1732051 0.1172872), wk = 0.0150000 k( 33) = ( 0.1000000 0.1732051 0.2345744), wk = 0.0150000 k( 34) = ( 0.1000000 0.1732051 0.3518616), wk = 0.0150000 k( 35) = ( 0.1000000 0.1732051 -0.4691488), wk = 0.0075000 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0150000 k( 37) = ( 0.1000000 0.2886751 0.1172872), wk = 0.0300000 k( 38) = ( 0.1000000 0.2886751 0.2345744), wk = 0.0300000 k( 39) = ( 0.1000000 0.2886751 0.3518616), wk = 0.0300000 k( 40) = ( 0.1000000 0.2886751 -0.4691488), wk = 0.0150000 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0150000 k( 42) = ( 0.1000000 0.4041452 0.1172872), wk = 0.0300000 k( 43) = ( 0.1000000 0.4041452 0.2345744), wk = 0.0300000 k( 44) = ( 0.1000000 0.4041452 0.3518616), wk = 0.0300000 k( 45) = ( 0.1000000 0.4041452 -0.4691488), wk = 0.0150000 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0150000 k( 47) = ( 0.1000000 0.5196152 0.1172872), wk = 0.0300000 k( 48) = ( 0.1000000 0.5196152 0.2345744), wk = 0.0300000 k( 49) = ( 0.1000000 0.5196152 0.3518616), wk = 0.0300000 k( 50) = ( 0.1000000 0.5196152 -0.4691488), wk = 0.0150000 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0075000 k( 52) = ( 0.2000000 0.3464102 0.1172872), wk = 0.0150000 k( 53) = ( 0.2000000 0.3464102 0.2345744), wk = 0.0150000 k( 54) = ( 0.2000000 0.3464102 0.3518616), wk = 0.0150000 k( 55) = ( 0.2000000 0.3464102 -0.4691488), wk = 0.0075000 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0150000 k( 57) = ( 0.2000000 0.4618802 0.1172872), wk = 0.0300000 k( 58) = ( 0.2000000 0.4618802 0.2345744), wk = 0.0300000 k( 59) = ( 0.2000000 0.4618802 0.3518616), wk = 0.0300000 k( 60) = ( 0.2000000 0.4618802 -0.4691488), wk = 0.0150000 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0075000 k( 62) = ( 0.2000000 0.5773503 0.1172872), wk = 0.0150000 k( 63) = ( 0.2000000 0.5773503 0.2345744), wk = 0.0150000 k( 64) = ( 0.2000000 0.5773503 0.3518616), wk = 0.0150000 k( 65) = ( 0.2000000 0.5773503 -0.4691488), wk = 0.0075000 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0075000 k( 67) = ( 0.3000000 0.5196152 0.1172872), wk = 0.0150000 k( 68) = ( 0.3000000 0.5196152 0.2345744), wk = 0.0150000 k( 69) = ( 0.3000000 0.5196152 0.3518616), wk = 0.0150000 k( 70) = ( 0.3000000 0.5196152 -0.4691488), 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: 17123 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 16763 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 26) NL pseudopotentials 0.06 Mb ( 64, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 477) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 128, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) 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 17.88750, renormalised to 18.00000 Starting wfc are 16 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 1.0 secs per-process dynamical memory: 15.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 5.4 secs total energy = -127.92199645 Ry Harris-Foulkes estimate = -128.38630996 Ry estimated scf accuracy < 0.58178831 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 4.4 total cpu time spent up to now is 8.3 secs total energy = -127.77725208 Ry Harris-Foulkes estimate = -128.61060821 Ry estimated scf accuracy < 2.20756701 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.9 total cpu time spent up to now is 10.2 secs total energy = -128.23510331 Ry Harris-Foulkes estimate = -128.24458109 Ry estimated scf accuracy < 0.03253053 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.4 total cpu time spent up to now is 11.9 secs total energy = -128.23633027 Ry Harris-Foulkes estimate = -128.23806840 Ry estimated scf accuracy < 0.00402559 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13.7 secs total energy = -128.23741190 Ry Harris-Foulkes estimate = -128.23744465 Ry estimated scf accuracy < 0.00018136 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.7 total cpu time spent up to now is 15.2 secs total energy = -128.23738691 Ry Harris-Foulkes estimate = -128.23741947 Ry estimated scf accuracy < 0.00008384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-07, avg # of iterations = 2.8 total cpu time spent up to now is 16.9 secs total energy = -128.23740167 Ry Harris-Foulkes estimate = -128.23740172 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -128.23740179 Ry Harris-Foulkes estimate = -128.23740181 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.1 total cpu time spent up to now is 20.9 secs total energy = -128.23740180 Ry Harris-Foulkes estimate = -128.23740180 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 2.5 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2123 PWs) bands (ev): -41.6738 -41.6738 -18.2929 -18.2929 -17.6698 -17.6698 -17.4997 -17.4997 1.7392 1.7392 12.6591 12.6591 12.6674 12.6674 12.9400 12.9400 13.1561 13.1561 17.1675 17.1675 17.1886 17.1886 18.9282 18.9282 18.9569 18.9569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1173 ( 2087 PWs) bands (ev): -41.6717 -41.6717 -18.3086 -18.3086 -17.6816 -17.6816 -17.4973 -17.4973 1.9451 1.9451 11.4098 11.4098 12.8239 12.8239 12.8322 12.8322 14.4756 14.4756 16.6925 16.6925 16.7119 16.7119 18.5742 18.5742 18.6017 18.6017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2346 ( 2081 PWs) bands (ev): -41.6665 -41.6665 -18.3494 -18.3494 -17.7065 -17.7065 -17.4914 -17.4914 2.5122 2.5122 9.7309 9.7309 13.3074 13.3074 13.3153 13.3153 15.6601 15.6601 15.8915 15.8915 15.9066 15.9066 17.6630 17.6630 17.6882 17.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3519 ( 2082 PWs) bands (ev): -41.6613 -41.6613 -18.3938 -18.3938 -17.7268 -17.7268 -17.4855 -17.4855 3.2517 3.2517 8.2946 8.2946 14.0611 14.0611 14.0672 14.0672 15.3033 15.3033 15.3181 15.3181 16.5158 16.5158 16.5407 16.5407 16.5599 16.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4691 ( 2082 PWs) bands (ev): -41.6592 -41.6592 -18.4131 -18.4131 -17.7340 -17.7340 -17.4831 -17.4831 3.6641 3.6641 7.6466 7.6466 14.7208 14.7208 14.7241 14.7241 15.0957 15.0957 15.1093 15.1093 15.6987 15.6987 15.7319 15.7319 16.9210 16.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 2084 PWs) bands (ev): -41.6686 -41.6686 -18.2998 -18.2998 -17.6812 -17.6812 -17.5237 -17.5237 1.9316 1.9316 12.1164 12.1164 12.6272 12.6272 12.7923 12.7923 13.2525 13.2525 17.1213 17.1213 17.5013 17.5013 18.2658 18.2658 18.3971 18.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.1173 ( 2081 PWs) bands (ev): -41.6665 -41.6665 -18.3145 -18.3145 -17.6934 -17.6934 -17.5212 -17.5212 2.1306 2.1306 11.4728 11.4728 12.2443 12.2443 12.7432 12.7432 14.2902 14.2902 16.5999 16.5999 16.9373 16.9373 18.3855 18.3855 18.4821 18.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.2346 ( 2084 PWs) bands (ev): -41.6613 -41.6613 -18.3528 -18.3528 -17.7194 -17.7194 -17.5150 -17.5150 2.6756 2.6756 9.8733 9.8733 12.5919 12.5919 13.0411 13.0411 15.0907 15.0907 15.9067 15.9067 16.4071 16.4071 17.8501 17.8501 18.0268 18.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1155 0.3519 ( 2090 PWs) bands (ev): -41.6562 -41.6562 -18.3949 -18.3949 -17.7408 -17.7408 -17.5088 -17.5088 3.3761 3.3761 8.5039 8.5039 13.0144 13.0144 13.3423 13.3423 15.2259 15.2259 15.6723 15.6723 16.5585 16.5585 17.0267 17.0267 17.1453 17.1453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3558 0.3558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4691 ( 2088 PWs) bands (ev): -41.6540 -41.6540 -18.4133 -18.4133 -17.7484 -17.7484 -17.5062 -17.5062 3.7578 3.7578 7.8954 7.8954 13.2160 13.2160 13.4481 13.4481 15.2795 15.2795 15.8992 15.8992 16.3087 16.3087 16.4926 16.4926 16.9948 16.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 2072 PWs) bands (ev): -41.6550 -41.6550 -18.3227 -18.3227 -17.7158 -17.7158 -17.5757 -17.5757 2.4933 2.4933 10.7912 10.7912 12.4896 12.4896 12.4992 12.4992 13.4240 13.4240 16.9773 16.9773 17.4904 17.4904 17.8689 17.8689 18.2248 18.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2079 PWs) bands (ev): -41.6529 -41.6529 -18.3345 -18.3345 -17.7285 -17.7285 -17.5737 -17.5737 2.6717 2.6717 10.8345 10.8345 11.6502 11.6502 12.4825 12.4825 13.9627 13.9627 16.5503 16.5503 17.0127 17.0127 18.2890 18.2890 18.5738 18.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2089 PWs) bands (ev): -41.6478 -41.6478 -18.3662 -18.3662 -17.7565 -17.7565 -17.5680 -17.5680 3.1514 3.1514 10.2033 10.2033 11.1480 11.1480 12.4153 12.4153 14.4191 14.4191 16.2036 16.2036 16.5608 16.5608 18.5080 18.5080 18.5475 18.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2092 PWs) bands (ev): -41.6427 -41.6427 -18.4018 -18.4018 -17.7801 -17.7801 -17.5618 -17.5618 3.7402 3.7402 9.0865 9.0865 11.3342 11.3342 12.3029 12.3029 14.4317 14.4317 16.2635 16.2635 16.7343 16.7343 17.9379 17.9379 18.2225 18.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4691 ( 2096 PWs) bands (ev): -41.6406 -41.6406 -18.4176 -18.4176 -17.7886 -17.7886 -17.5592 -17.5592 4.0406 4.0406 8.5993 8.5993 11.4285 11.4285 12.2453 12.2453 14.3529 14.3529 16.4176 16.4176 17.1928 17.1928 17.3690 17.3690 17.9534 17.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 2096 PWs) bands (ev): -41.6381 -41.6381 -18.3618 -18.3618 -17.7668 -17.7668 -17.6184 -17.6184 3.3839 3.3839 9.1683 9.1683 12.2340 12.2340 12.2789 12.2789 13.3691 13.3691 16.8059 16.8059 17.4722 17.4722 17.7820 17.7820 18.7809 18.7809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2086 PWs) bands (ev): -41.6360 -41.6360 -18.3701 -18.3701 -17.7786 -17.7786 -17.6187 -17.6187 3.5294 3.5294 9.1870 9.1870 11.8280 11.8280 12.1252 12.1252 13.5338 13.5338 16.7395 16.7395 17.1574 17.1574 18.1306 18.1306 18.9827 18.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2099 PWs) bands (ev): -41.6310 -41.6310 -18.3929 -18.3929 -17.8065 -17.8065 -17.6167 -17.6167 3.9037 3.9037 9.2455 9.2455 11.0378 11.0378 11.7821 11.7821 13.6545 13.6545 16.7832 16.7832 16.8104 16.8104 18.6885 18.6885 19.2471 19.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2098 PWs) bands (ev): -41.6260 -41.6260 -18.4198 -18.4198 -17.8317 -17.8317 -17.6125 -17.6125 4.3205 4.3205 9.3755 9.3755 10.2589 10.2589 11.4714 11.4714 13.5183 13.5183 17.0203 17.0203 17.0340 17.0340 18.7800 18.7800 19.0006 19.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4691 ( 2098 PWs) bands (ev): -41.6239 -41.6239 -18.4321 -18.4321 -17.8412 -17.8412 -17.6104 -17.6104 4.5102 4.5102 9.6258 9.6258 9.7414 9.7414 11.3506 11.3506 13.4115 13.4115 17.1592 17.1592 17.4544 17.4544 18.2605 18.2605 19.0579 19.0579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2092 PWs) bands (ev): -41.6243 -41.6243 -18.4029 -18.4029 -17.8094 -17.8094 -17.6403 -17.6403 4.5521 4.5521 7.5122 7.5122 12.0749 12.0749 12.0881 12.0881 13.1261 13.1261 16.6723 16.6723 17.9329 17.9329 18.0933 18.0933 18.7705 18.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2098 PWs) bands (ev): -41.6223 -41.6223 -18.4084 -18.4084 -17.8200 -17.8200 -17.6429 -17.6429 4.6560 4.6560 7.5408 7.5408 11.8337 11.8337 11.9846 11.9846 13.1272 13.1272 16.9897 16.9897 17.4976 17.4976 18.0592 18.0592 19.1828 19.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2094 PWs) bands (ev): -41.6174 -41.6174 -18.4242 -18.4242 -17.8466 -17.8466 -17.6451 -17.6451 4.8824 4.8824 7.6991 7.6991 11.3489 11.3489 11.6670 11.6670 12.9921 12.9921 17.0308 17.0308 17.5213 17.5213 18.5482 18.5482 19.6706 19.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2086 PWs) bands (ev): -41.6124 -41.6124 -18.4438 -18.4438 -17.8724 -17.8724 -17.6436 -17.6436 5.0583 5.0583 8.0727 8.0727 10.9503 10.9503 11.1130 11.1130 12.7345 12.7345 17.2974 17.2974 17.8016 17.8016 19.3049 19.3049 19.5192 19.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4691 ( 2096 PWs) bands (ev): -41.6104 -41.6104 -18.4530 -18.4530 -17.8825 -17.8825 -17.6422 -17.6422 5.1126 5.1126 8.3548 8.3548 10.7354 10.7354 10.8024 10.8024 12.6292 12.6292 17.6775 17.6775 17.8854 17.8854 19.1216 19.1216 19.6811 19.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 2106 PWs) bands (ev): -41.6191 -41.6191 -18.4209 -18.4209 -17.8251 -17.8251 -17.6466 -17.6466 5.8810 5.8810 6.0147 6.0147 11.9944 11.9944 12.0435 12.0435 13.0047 13.0047 16.6224 16.6224 18.0300 18.0300 18.5061 18.5061 18.6554 18.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1173 ( 2098 PWs) bands (ev): -41.6170 -41.6170 -18.4254 -18.4254 -17.8352 -17.8352 -17.6500 -17.6500 5.9357 5.9357 6.0827 6.0827 11.7245 11.7245 12.0549 12.0549 12.9583 12.9583 17.0895 17.0895 17.5962 17.5962 18.0560 18.0560 19.4076 19.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2096 PWs) bands (ev): -41.6121 -41.6121 -18.4385 -18.4385 -17.8611 -17.8611 -17.6540 -17.6540 5.7501 5.7501 6.6309 6.6309 11.1976 11.1976 12.0813 12.0813 12.6077 12.6077 17.0973 17.0973 18.1164 18.1164 18.1717 18.1717 19.9136 19.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2092 PWs) bands (ev): -41.6072 -41.6072 -18.4553 -18.4553 -17.8870 -17.8870 -17.6536 -17.6536 5.5705 5.5705 7.3262 7.3262 10.7738 10.7738 11.8763 11.8763 12.1067 12.1067 17.4027 17.4027 18.1823 18.1823 19.3215 19.3215 19.9193 19.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4691 ( 2080 PWs) bands (ev): -41.6052 -41.6052 -18.4634 -18.4634 -17.8972 -17.8972 -17.6526 -17.6526 5.4977 5.4977 7.7000 7.7000 10.6179 10.6179 11.4433 11.4433 12.1166 12.1166 17.7658 17.7658 18.2093 18.2093 19.7542 19.7542 19.8738 19.8738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 2078 PWs) bands (ev): -41.6592 -41.6592 -18.3147 -18.3147 -17.7035 -17.7035 -17.5625 -17.5625 2.3087 2.3087 11.2954 11.2954 12.2991 12.2991 12.5807 12.5807 13.5285 13.5285 16.9447 16.9447 17.6244 17.6244 17.9694 17.9694 18.1005 18.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2081 PWs) bands (ev): -41.6571 -41.6571 -18.3274 -18.3274 -17.7162 -17.7162 -17.5600 -17.5600 2.4939 2.4939 11.3870 11.3870 11.5720 11.5720 12.3308 12.3308 14.2832 14.2832 16.1705 16.1705 17.3961 17.3961 18.1113 18.1113 18.5748 18.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2081 PWs) bands (ev): -41.6520 -41.6520 -18.3612 -18.3612 -17.7438 -17.7438 -17.5539 -17.5539 2.9952 2.9952 10.1350 10.1350 11.6245 11.6245 12.3894 12.3894 15.1685 15.1685 15.3043 15.3043 16.9619 16.9619 18.0200 18.0200 18.6104 18.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3519 ( 2081 PWs) bands (ev): -41.6469 -41.6469 -18.3989 -18.3989 -17.7669 -17.7669 -17.5474 -17.5474 3.6204 3.6204 8.9044 8.9044 11.8867 11.8867 12.4170 12.4170 14.7749 14.7749 15.9038 15.9038 16.9221 16.9221 17.4542 17.4542 18.0755 18.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.4691 ( 2098 PWs) bands (ev): -41.6447 -41.6447 -18.4156 -18.4156 -17.7752 -17.7752 -17.5447 -17.5447 3.9464 3.9464 8.3726 8.3726 12.0023 12.0023 12.4177 12.4177 14.6170 14.6170 16.2485 16.2485 17.1289 17.1289 17.1638 17.1638 17.5659 17.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 2083 PWs) bands (ev): -41.6439 -41.6439 -18.3456 -18.3456 -17.7436 -17.7436 -17.6124 -17.6124 3.0351 3.0351 9.9735 9.9735 11.7151 11.7151 12.3484 12.3484 13.9296 13.9296 16.5840 16.5840 17.0558 17.0558 17.9708 17.9708 18.9794 18.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2091 PWs) bands (ev): -41.6418 -41.6418 -18.3552 -18.3552 -17.7561 -17.7561 -17.6114 -17.6114 3.1933 3.1933 10.0137 10.0137 11.5663 11.5663 11.8527 11.8527 14.3194 14.3194 15.8369 15.8369 17.6329 17.6329 18.0141 18.0141 19.0273 19.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2090 PWs) bands (ev): -41.6368 -41.6368 -18.3813 -18.3813 -17.7847 -17.7847 -17.6073 -17.6073 3.6089 3.6089 10.0542 10.0542 10.7068 10.7068 11.6364 11.6364 14.3398 14.3398 15.7931 15.7931 17.3685 17.3685 18.4058 18.4058 19.1558 19.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2088 PWs) bands (ev): -41.6318 -41.6318 -18.4115 -18.4115 -17.8098 -17.8098 -17.6018 -17.6018 4.0940 4.0940 9.5847 9.5847 10.4129 10.4129 11.4969 11.4969 13.9099 13.9099 16.4987 16.4987 17.2580 17.2580 18.2136 18.2136 18.9934 18.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4691 ( 2090 PWs) bands (ev): -41.6297 -41.6297 -18.4251 -18.4251 -17.8190 -17.8190 -17.5992 -17.5992 4.3267 4.3267 9.2448 9.2448 10.4379 10.4379 11.4345 11.4345 13.7333 13.7333 16.8729 16.8729 17.3864 17.3864 17.9658 17.9658 18.7711 18.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.0000 ( 2094 PWs) bands (ev): -41.6286 -41.6286 -18.3856 -18.3856 -17.7881 -17.7881 -17.6470 -17.6470 4.0653 4.0653 8.4051 8.4051 11.2195 11.2195 12.2144 12.2144 14.0690 14.0690 16.1677 16.1677 17.1468 17.1468 18.2424 18.2424 19.5306 19.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2093 PWs) bands (ev): -41.6265 -41.6265 -18.3922 -18.3922 -17.7989 -17.7989 -17.6489 -17.6489 4.1849 4.1849 8.4265 8.4265 11.1334 11.1334 11.9774 11.9774 13.9317 13.9317 16.1321 16.1321 17.6655 17.6655 18.0932 18.0932 19.4761 19.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2093 PWs) bands (ev): -41.6216 -41.6216 -18.4106 -18.4106 -17.8259 -17.8259 -17.6494 -17.6494 4.4761 4.4761 8.5223 8.5223 10.8947 10.8947 11.4714 11.4714 13.5028 13.5028 16.5185 16.5185 17.7117 17.7117 18.5348 18.5348 19.6061 19.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2099 PWs) bands (ev): -41.6166 -41.6166 -18.4329 -18.4329 -17.8517 -17.8517 -17.6463 -17.6463 4.7666 4.7666 8.7470 8.7470 10.5778 10.5778 10.9510 10.9510 13.0907 13.0907 17.1309 17.1309 17.7010 17.7010 18.8538 18.8538 19.5538 19.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.4691 ( 2102 PWs) bands (ev): -41.6146 -41.6146 -18.4433 -18.4433 -17.8617 -17.8617 -17.6444 -17.6444 4.8848 4.8848 8.9366 8.9366 10.3314 10.3314 10.7556 10.7556 12.9344 12.9344 17.5162 17.5162 17.7612 17.7612 18.7007 18.7007 19.5682 19.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 2106 PWs) bands (ev): -41.6191 -41.6191 -18.4149 -18.4149 -17.8163 -17.8163 -17.6623 -17.6623 5.3457 5.3457 6.8196 6.8196 10.9455 10.9455 12.1744 12.1744 13.9968 13.9968 15.8769 15.8769 17.6661 17.6661 18.3782 18.3782 19.5735 19.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2101 PWs) bands (ev): -41.6171 -41.6171 -18.4197 -18.4197 -17.8258 -17.8258 -17.6661 -17.6661 5.4180 5.4180 6.8648 6.8648 10.8727 10.8727 12.1308 12.1308 13.5625 13.5625 16.4315 16.4315 17.8025 17.8025 18.1131 18.1131 19.7085 19.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2095 PWs) bands (ev): -41.6122 -41.6122 -18.4336 -18.4336 -17.8507 -17.8507 -17.6702 -17.6702 5.5126 5.5126 7.1056 7.1056 10.6731 10.6731 11.9921 11.9921 12.8723 12.8723 17.1117 17.1117 17.9805 17.9805 18.3240 18.3240 19.9608 19.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2091 PWs) bands (ev): -41.6072 -41.6072 -18.4511 -18.4511 -17.8763 -17.8763 -17.6694 -17.6694 5.5049 5.5049 7.5633 7.5633 10.4719 10.4719 11.6375 11.6375 12.3941 12.3941 17.4851 17.4851 18.1773 18.1773 19.1430 19.1430 19.8865 19.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.4691 ( 2090 PWs) bands (ev): -41.6052 -41.6052 -18.4595 -18.4595 -17.8865 -17.8865 -17.6681 -17.6681 5.4810 5.4810 7.8329 7.8329 10.4096 10.4096 11.3282 11.3282 12.2831 12.2831 17.7465 17.7465 18.2802 18.2802 19.3582 19.3582 19.7916 19.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 2096 PWs) bands (ev): -41.6302 -41.6302 -18.3774 -18.3774 -17.7727 -17.7727 -17.6589 -17.6589 3.9016 3.9016 9.0678 9.0678 10.4576 10.4576 12.3195 12.3195 14.7497 14.7497 15.7983 15.7983 16.5542 16.5542 18.3310 18.3310 20.1455 20.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1173 ( 2098 PWs) bands (ev): -41.6282 -41.6282 -18.3844 -18.3844 -17.7837 -17.7837 -17.6602 -17.6602 4.0262 4.0262 9.0988 9.0988 10.3950 10.3950 11.9943 11.9943 14.8607 14.8607 15.1937 15.1937 17.5301 17.5301 18.2442 18.2442 19.8297 19.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8553 0.8553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2346 ( 2088 PWs) bands (ev): -41.6232 -41.6232 -18.4042 -18.4042 -17.8113 -17.8113 -17.6591 -17.6591 4.3377 4.3377 9.1738 9.1738 10.2438 10.2438 11.4091 11.4091 13.8867 13.8867 16.0886 16.0886 17.9922 17.9922 18.4073 18.4073 19.6175 19.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2098 PWs) bands (ev): -41.6182 -41.6182 -18.4278 -18.4278 -17.8377 -17.8377 -17.6547 -17.6547 4.6666 4.6666 9.2487 9.2487 10.1499 10.1499 10.8621 10.8621 13.2671 13.2671 16.9814 16.9814 17.8114 17.8114 18.5915 18.5915 19.5980 19.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4691 ( 2094 PWs) bands (ev): -41.6162 -41.6162 -18.4387 -18.4387 -17.8478 -17.8478 -17.6524 -17.6524 4.8088 4.8088 9.2795 9.2795 10.1910 10.1910 10.5637 10.5637 13.0575 13.0575 17.4134 17.4134 17.7731 17.7731 18.5480 18.5480 19.5452 19.5452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 2101 PWs) bands (ev): -41.6191 -41.6191 -18.4051 -18.4051 -17.7962 -17.7962 -17.6938 -17.6938 5.0439 5.0439 7.8358 7.8358 9.6417 9.6417 12.4434 12.4434 15.0236 15.0236 15.2204 15.2204 16.7030 16.7030 18.3320 18.3320 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 0.4529 0.4529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1173 ( 2099 PWs) bands (ev): -41.6171 -41.6171 -18.4104 -18.4104 -17.8041 -17.8041 -17.6985 -17.6985 5.1225 5.1225 7.8551 7.8551 9.6542 9.6542 12.2687 12.2687 14.1094 14.1094 15.9777 15.9777 17.3045 17.3045 18.2784 18.2784 20.5663 20.5663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2346 ( 2091 PWs) bands (ev): -41.6122 -41.6122 -18.4255 -18.4255 -17.8281 -17.8281 -17.7024 -17.7024 5.2892 5.2892 7.9273 7.9273 9.7168 9.7168 11.8892 11.8892 13.2329 13.2329 16.8093 16.8093 18.1684 18.1684 18.3264 18.3264 20.1298 20.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3519 ( 2088 PWs) bands (ev): -41.6073 -41.6073 -18.4442 -18.4442 -17.8541 -17.8541 -17.6999 -17.6999 5.4161 5.4161 8.0378 8.0378 9.8834 9.8834 11.4547 11.4547 12.6792 12.6792 17.4839 17.4839 18.2474 18.2474 18.9451 18.9451 19.8786 19.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.4691 ( 2088 PWs) bands (ev): -41.6052 -41.6052 -18.4530 -18.4530 -17.8645 -17.8645 -17.6979 -17.6979 5.4556 5.4556 8.0928 8.0928 10.0329 10.0329 11.1999 11.1999 12.4973 12.4973 17.6993 17.6993 18.4248 18.4248 19.0618 19.0618 19.7877 19.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 2112 PWs) bands (ev): -41.6148 -41.6148 -18.4160 -18.4160 -17.8063 -17.8063 -17.7055 -17.7055 6.3406 6.3406 6.4538 6.4538 9.4093 9.4093 12.5501 12.5501 14.6751 14.6751 15.2360 15.2360 17.2740 17.2740 17.9666 17.9666 20.9993 20.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2090 0.2090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1173 ( 2093 PWs) bands (ev): -41.6128 -41.6128 -18.4207 -18.4207 -17.8126 -17.8126 -17.7120 -17.7120 6.2800 6.2800 6.5975 6.5975 9.4442 9.4442 12.4558 12.4558 13.7466 13.7466 16.2830 16.2830 17.4747 17.4747 18.0065 18.0065 20.8102 20.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2346 ( 2095 PWs) bands (ev): -41.6079 -41.6079 -18.4342 -18.4342 -17.8338 -17.8338 -17.7189 -17.7189 6.1331 6.1331 6.9459 6.9459 9.5526 9.5526 12.2641 12.2641 12.8208 12.8208 17.3259 17.3259 17.9544 17.9544 18.2949 18.2949 20.5497 20.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.3519 ( 2089 PWs) bands (ev): -41.6031 -41.6031 -18.4511 -18.4511 -17.8591 -17.8591 -17.7176 -17.7176 5.9867 5.9867 7.2851 7.2851 9.7364 9.7364 12.1092 12.1092 12.1615 12.1615 17.6851 17.6851 18.4965 18.4965 19.0406 19.0406 20.0640 20.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.4691 ( 2090 PWs) bands (ev): -41.6010 -41.6010 -18.4592 -18.4592 -17.8696 -17.8696 -17.7158 -17.7158 5.9262 5.9262 7.4176 7.4176 9.8608 9.8608 11.8857 11.8857 12.0571 12.0571 17.7843 17.7843 18.8186 18.8186 19.3791 19.3791 19.6931 19.6931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.0000 ( 2104 PWs) bands (ev): -41.6132 -41.6132 -18.4142 -18.4142 -17.7921 -17.7921 -17.7349 -17.7349 6.2416 6.2416 7.3476 7.3476 8.2955 8.2955 12.9527 12.9527 13.9650 13.9650 16.3886 16.3886 16.4626 16.4626 17.6943 17.6943 22.0648 22.0648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.1173 ( 2098 PWs) bands (ev): -41.6112 -41.6112 -18.4189 -18.4189 -17.7935 -17.7935 -17.7460 -17.7460 6.2566 6.2566 7.3294 7.3294 8.4344 8.4344 12.7419 12.7419 13.5193 13.5193 16.7203 16.7203 17.0514 17.0514 17.7787 17.7787 21.6133 21.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.2346 ( 2092 PWs) bands (ev): -41.6063 -41.6063 -18.4325 -18.4325 -17.8120 -17.8120 -17.7550 -17.7550 6.2558 6.2558 7.2812 7.2812 8.8401 8.8401 12.3455 12.3455 12.8330 12.8330 17.3572 17.3572 18.0638 18.0638 18.1100 18.1100 20.8061 20.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196 0.3519 ( 2086 PWs) bands (ev): -41.6015 -41.6015 -18.4496 -18.4496 -17.8405 -17.8405 -17.7500 -17.7500 6.2156 6.2156 7.2266 7.2266 9.3530 9.3530 12.0270 12.0270 12.3679 12.3679 17.7103 17.7103 18.6809 18.6809 18.9952 18.9952 20.1282 20.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000 0.5196-0.4691 ( 2082 PWs) bands (ev): -41.5994 -41.5994 -18.4577 -18.4577 -17.8522 -17.8522 -17.7467 -17.7467 6.1906 6.1906 7.2021 7.2021 9.6046 9.6046 11.9007 11.9007 12.2108 12.2108 17.7841 17.7841 19.2270 19.2270 19.3694 19.3694 19.6585 19.6585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2178 ev ! total energy = -128.23740180 Ry Harris-Foulkes estimate = -128.23740180 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -28.47282181 Ry hartree contribution = 23.30041351 Ry xc contribution = -20.44736900 Ry ewald contribution = -102.61755922 Ry smearing contrib. (-TS) = -0.00006528 Ry convergence has been achieved in 10 iterations Writing output data file TiB2.save init_run : 0.54s CPU 0.59s WALL ( 1 calls) electrons : 20.75s CPU 21.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.75s CPU 19.39s WALL ( 10 calls) sum_band : 1.88s CPU 1.92s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.01s CPU 0.01s WALL ( 11 calls) newd : 0.11s CPU 0.11s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 1470 calls) cegterg : 18.12s CPU 18.59s WALL ( 700 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.10s WALL ( 700 calls) addusdens : 0.02s CPU 0.01s WALL ( 10 calls) Called by *egterg: h_psi : 9.80s CPU 10.10s WALL ( 3178 calls) s_psi : 0.18s CPU 0.19s WALL ( 3178 calls) g_psi : 0.02s CPU 0.03s WALL ( 2408 calls) cdiaghg : 7.14s CPU 7.20s WALL ( 3108 calls) cegterg:over : 0.48s CPU 0.51s WALL ( 2408 calls) cegterg:upda : 0.31s CPU 0.39s WALL ( 2408 calls) cegterg:last : 0.17s CPU 0.18s WALL ( 770 calls) cdiaghg:chol : 0.35s CPU 0.38s WALL ( 3108 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 3108 calls) cdiaghg:para : 0.55s CPU 0.51s WALL ( 6216 calls) Called by h_psi: h_psi:vloc : 8.92s CPU 9.15s WALL ( 3178 calls) h_psi:vnl : 0.88s CPU 0.93s WALL ( 3178 calls) add_vuspsi : 0.41s CPU 0.47s WALL ( 3178 calls) General routines calbec : 0.55s CPU 0.58s WALL ( 3878 calls) fft : 0.03s CPU 0.02s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 10.02s CPU 10.22s WALL ( 246128 calls) interpolate : 0.02s CPU 0.01s WALL ( 84 calls) Parallel routines fft_scatter : 5.04s CPU 5.18s WALL ( 246537 calls) PWSCF : 22.94s CPU 25.03s WALL This run was terminated on: 13:44:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=