Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:55 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 5 474 462 71 Max 21 21 6 479 473 80 Sum 745 733 211 17147 16847 2761 bravais-lattice index = 14 lattice parameter (alat) = 5.7278 a.u. unit-cell volume = 173.8344 (a.u.)^3 number of atoms/cell = 2 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 = 324.0000 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)= 5.727759 celldm(2)= 1.000000 celldm(3)= 1.068195 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 1.068195 ) 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 0.936158 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 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 inv. 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 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1170198), wk = 0.0025000 k( 3) = ( 0.0000000 0.0000000 0.2340396), wk = 0.0025000 k( 4) = ( 0.0000000 0.0000000 0.3510594), wk = 0.0025000 k( 5) = ( 0.0000000 0.0000000 -0.4680792), wk = 0.0012500 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0075000 k( 7) = ( 0.0000000 0.1154701 0.1170198), wk = 0.0150000 k( 8) = ( 0.0000000 0.1154701 0.2340396), wk = 0.0150000 k( 9) = ( 0.0000000 0.1154701 0.3510594), wk = 0.0150000 k( 10) = ( 0.0000000 0.1154701 -0.4680792), wk = 0.0075000 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0075000 k( 12) = ( 0.0000000 0.2309401 0.1170198), wk = 0.0150000 k( 13) = ( 0.0000000 0.2309401 0.2340396), wk = 0.0150000 k( 14) = ( 0.0000000 0.2309401 0.3510594), wk = 0.0150000 k( 15) = ( 0.0000000 0.2309401 -0.4680792), wk = 0.0075000 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0075000 k( 17) = ( 0.0000000 0.3464102 0.1170198), wk = 0.0150000 k( 18) = ( 0.0000000 0.3464102 0.2340396), wk = 0.0150000 k( 19) = ( 0.0000000 0.3464102 0.3510594), wk = 0.0150000 k( 20) = ( 0.0000000 0.3464102 -0.4680792), wk = 0.0075000 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 0.4618802 0.1170198), wk = 0.0150000 k( 23) = ( 0.0000000 0.4618802 0.2340396), wk = 0.0150000 k( 24) = ( 0.0000000 0.4618802 0.3510594), wk = 0.0150000 k( 25) = ( 0.0000000 0.4618802 -0.4680792), wk = 0.0075000 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0037500 k( 27) = ( 0.0000000 -0.5773503 0.1170198), wk = 0.0075000 k( 28) = ( 0.0000000 -0.5773503 0.2340396), wk = 0.0075000 k( 29) = ( 0.0000000 -0.5773503 0.3510594), wk = 0.0075000 k( 30) = ( 0.0000000 -0.5773503 -0.4680792), wk = 0.0037500 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0075000 k( 32) = ( 0.1000000 0.1732051 0.1170198), wk = 0.0150000 k( 33) = ( 0.1000000 0.1732051 0.2340396), wk = 0.0150000 k( 34) = ( 0.1000000 0.1732051 0.3510594), wk = 0.0150000 k( 35) = ( 0.1000000 0.1732051 -0.4680792), wk = 0.0075000 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0150000 k( 37) = ( 0.1000000 0.2886751 0.1170198), wk = 0.0300000 k( 38) = ( 0.1000000 0.2886751 0.2340396), wk = 0.0300000 k( 39) = ( 0.1000000 0.2886751 0.3510594), wk = 0.0300000 k( 40) = ( 0.1000000 0.2886751 -0.4680792), wk = 0.0150000 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0150000 k( 42) = ( 0.1000000 0.4041452 0.1170198), wk = 0.0300000 k( 43) = ( 0.1000000 0.4041452 0.2340396), wk = 0.0300000 k( 44) = ( 0.1000000 0.4041452 0.3510594), wk = 0.0300000 k( 45) = ( 0.1000000 0.4041452 -0.4680792), wk = 0.0150000 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0150000 k( 47) = ( 0.1000000 0.5196152 0.1170198), wk = 0.0300000 k( 48) = ( 0.1000000 0.5196152 0.2340396), wk = 0.0300000 k( 49) = ( 0.1000000 0.5196152 0.3510594), wk = 0.0300000 k( 50) = ( 0.1000000 0.5196152 -0.4680792), wk = 0.0150000 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0075000 k( 52) = ( 0.2000000 0.3464102 0.1170198), wk = 0.0150000 k( 53) = ( 0.2000000 0.3464102 0.2340396), wk = 0.0150000 k( 54) = ( 0.2000000 0.3464102 0.3510594), wk = 0.0150000 k( 55) = ( 0.2000000 0.3464102 -0.4680792), wk = 0.0075000 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0150000 k( 57) = ( 0.2000000 0.4618802 0.1170198), wk = 0.0300000 k( 58) = ( 0.2000000 0.4618802 0.2340396), wk = 0.0300000 k( 59) = ( 0.2000000 0.4618802 0.3510594), wk = 0.0300000 k( 60) = ( 0.2000000 0.4618802 -0.4680792), wk = 0.0150000 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0075000 k( 62) = ( 0.2000000 0.5773503 0.1170198), wk = 0.0150000 k( 63) = ( 0.2000000 0.5773503 0.2340396), wk = 0.0150000 k( 64) = ( 0.2000000 0.5773503 0.3510594), wk = 0.0150000 k( 65) = ( 0.2000000 0.5773503 -0.4680792), wk = 0.0075000 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0075000 k( 67) = ( 0.3000000 0.5196152 0.1170198), wk = 0.0150000 k( 68) = ( 0.3000000 0.5196152 0.2340396), wk = 0.0150000 k( 69) = ( 0.3000000 0.5196152 0.3510594), wk = 0.0150000 k( 70) = ( 0.3000000 0.5196152 -0.4680792), 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: 17147 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 16847 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 132, 26) NL pseudopotentials 0.05 Mb ( 66, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 479) G-vector shells 0.00 Mb ( 217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 132, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.88806, renormalised to 18.00000 Starting wfc are 8 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 total cpu time spent up to now is 11.8 secs total energy = -147.69627994 Ry Harris-Foulkes estimate = -148.02199424 Ry estimated scf accuracy < 0.41608768 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.7 total cpu time spent up to now is 16.5 secs total energy = -147.16117367 Ry Harris-Foulkes estimate = -148.42658996 Ry estimated scf accuracy < 4.73924571 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 3.2 total cpu time spent up to now is 20.2 secs total energy = -147.93550783 Ry Harris-Foulkes estimate = -147.94936445 Ry estimated scf accuracy < 0.06751264 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 1.2 total cpu time spent up to now is 22.5 secs total energy = -147.92936288 Ry Harris-Foulkes estimate = -147.93802830 Ry estimated scf accuracy < 0.02329848 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.2 total cpu time spent up to now is 25.7 secs total energy = -147.93447905 Ry Harris-Foulkes estimate = -147.93459964 Ry estimated scf accuracy < 0.00043905 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 3.7 total cpu time spent up to now is 30.0 secs total energy = -147.93478908 Ry Harris-Foulkes estimate = -147.93486418 Ry estimated scf accuracy < 0.00030093 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.3 total cpu time spent up to now is 32.5 secs total energy = -147.93480354 Ry Harris-Foulkes estimate = -147.93480902 Ry estimated scf accuracy < 0.00004356 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.2 total cpu time spent up to now is 35.9 secs total energy = -147.93481488 Ry Harris-Foulkes estimate = -147.93481664 Ry estimated scf accuracy < 0.00000537 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.2 total cpu time spent up to now is 38.7 secs total energy = -147.93481489 Ry Harris-Foulkes estimate = -147.93481527 Ry estimated scf accuracy < 0.00000100 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.5 total cpu time spent up to now is 41.7 secs total energy = -147.93481504 Ry Harris-Foulkes estimate = -147.93481506 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-10, avg # of iterations = 3.5 total cpu time spent up to now is 45.0 secs total energy = -147.93481504 Ry Harris-Foulkes estimate = -147.93481506 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 2.7 total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2123 PWs) bands (ev): -46.1296 -46.1296 -22.6696 -22.6696 -22.0340 -22.0340 -21.8499 -21.8499 -7.7136 -7.7136 7.4953 7.4953 8.1081 8.1081 8.1249 8.1249 9.5693 9.5693 12.5162 12.5162 12.9272 12.9272 12.9573 12.9573 13.3880 13.3880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2111 PWs) bands (ev): -46.1279 -46.1279 -22.6827 -22.6827 -22.0429 -22.0429 -21.8483 -21.8483 -7.6434 -7.6434 6.7922 6.7922 8.1418 8.1418 8.1587 8.1607 10.1721 10.1721 12.6602 12.6888 12.6977 12.6977 12.9216 12.9216 13.5327 13.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2093 PWs) bands (ev): -46.1238 -46.1238 -22.7158 -22.7158 -22.0624 -22.0624 -21.8445 -21.8445 -7.4697 -7.4697 5.7075 5.7075 8.2229 8.2229 8.2412 8.2444 11.0470 11.0470 12.3039 12.3313 12.3444 12.3444 13.6020 13.6020 13.6056 13.6324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2094 PWs) bands (ev): -46.1197 -46.1197 -22.7510 -22.7510 -22.0792 -22.0792 -21.8407 -21.8407 -7.2895 -7.2895 4.9037 4.9037 8.3016 8.3016 8.3224 8.3249 11.7117 11.7117 12.0807 12.0981 12.1234 12.1234 13.5349 13.5349 13.5475 13.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4681 ( 2082 PWs) bands (ev): -46.1180 -46.1180 -22.7662 -22.7662 -22.0854 -22.0854 -21.8392 -21.8392 -7.2127 -7.2127 4.6106 4.6106 8.3330 8.3330 8.3560 8.3560 11.9694 11.9694 12.0195 12.0195 12.0571 12.0571 13.4810 13.4810 13.5044 13.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8450 0.8450 0.1202 0.1202 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 2092 PWs) bands (ev): -46.1250 -46.1250 -22.6755 -22.6755 -22.0449 -22.0449 -21.8709 -21.8709 -7.6454 -7.6454 7.4332 7.4332 7.6846 7.6846 8.1228 8.1228 9.7694 9.7694 12.6787 12.6787 13.0228 13.0228 13.0865 13.0865 13.3649 13.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2085 PWs) bands (ev): -46.1233 -46.1233 -22.6878 -22.6876 -22.0541 -22.0539 -21.8691 -21.8691 -7.5811 -7.5810 6.7936 6.7944 7.7748 7.7754 8.1421 8.1431 10.2661 10.2667 12.6229 12.6346 12.7478 12.7603 13.0852 13.0931 13.5434 13.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2092 PWs) bands (ev): -46.1193 -46.1193 -22.7190 -22.7187 -22.0740 -22.0737 -21.8649 -21.8649 -7.4224 -7.4221 5.7887 5.7893 7.9114 7.9129 8.1861 8.1876 11.0217 11.0241 12.3399 12.3511 12.4255 12.4364 13.3354 13.3479 13.6571 13.6706 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 0.1155 0.3511 ( 2099 PWs) bands (ev): -46.1152 -46.1152 -22.7523 -22.7521 -22.0911 -22.0908 -21.8608 -21.8608 -7.2582 -7.2580 5.0313 5.0316 8.0398 8.0410 8.2242 8.2254 11.4926 11.4976 12.2388 12.2478 12.2974 12.2986 13.3384 13.3455 13.6268 13.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.4681 ( 2100 PWs) bands (ev): -46.1135 -46.1135 -22.7666 -22.7666 -22.0973 -22.0973 -21.8590 -21.8590 -7.1884 -7.1884 4.7542 4.7542 8.0918 8.0918 8.2385 8.2385 11.5964 11.5964 12.1986 12.1986 12.3804 12.3804 13.2977 13.2977 13.5903 13.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 2090 PWs) bands (ev): -46.1129 -46.1129 -22.6940 -22.6940 -22.0771 -22.0771 -21.9181 -21.9181 -7.4641 -7.4641 6.8132 6.8132 7.2819 7.2819 8.1301 8.1301 10.2153 10.2153 12.4835 12.4835 13.2573 13.2573 13.2830 13.2830 13.5916 13.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2086 PWs) bands (ev): -46.1113 -46.1113 -22.7045 -22.7037 -22.0867 -22.0856 -21.9165 -21.9163 -7.4157 -7.4150 6.6669 6.6728 7.0845 7.0879 8.1108 8.1116 10.5027 10.5043 12.5061 12.5082 12.9304 12.9454 13.2730 13.2761 13.5874 13.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2098 PWs) bands (ev): -46.1073 -46.1073 -22.7305 -22.7294 -22.1069 -22.1054 -21.9122 -21.9120 -7.2965 -7.2955 5.9642 5.9669 7.1974 7.1985 8.0603 8.0614 10.9593 10.9644 12.4710 12.4784 12.7141 12.7276 13.1717 13.1730 13.7821 13.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2109 PWs) bands (ev): -46.1033 -46.1033 -22.7584 -22.7576 -22.1242 -22.1232 -21.9076 -21.9075 -7.1744 -7.1737 5.3490 5.3503 7.3793 7.3810 8.0034 8.0042 11.1855 11.1917 12.5996 12.6141 12.6474 12.6571 13.1034 13.1091 13.8277 13.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4681 ( 2096 PWs) bands (ev): -46.1017 -46.1017 -22.7703 -22.7703 -22.1302 -22.1302 -21.9057 -21.9057 -7.1227 -7.1227 5.1193 5.1193 7.4583 7.4583 7.9785 7.9785 11.2304 11.2304 12.6453 12.6453 12.7610 12.7610 13.0292 13.0292 13.8213 13.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -46.0980 -46.0980 -22.7243 -22.7243 -22.1228 -22.1228 -21.9614 -21.9614 -7.2335 -7.2335 5.9775 5.9775 7.1110 7.1110 8.1231 8.1231 10.4854 10.4854 12.6022 12.6022 13.1731 13.1731 13.6173 13.6173 13.7070 13.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2095 PWs) bands (ev): -46.0964 -46.0964 -22.7323 -22.7307 -22.1322 -22.1299 -21.9609 -21.9604 -7.2055 -7.2042 6.0200 6.0269 6.8921 6.8950 8.0564 8.0571 10.6291 10.6312 12.6216 12.6383 13.1289 13.1425 13.4609 13.4726 13.7350 13.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2107 PWs) bands (ev): -46.0925 -46.0925 -22.7518 -22.7495 -22.1515 -22.1483 -21.9582 -21.9576 -7.1366 -7.1347 5.9755 5.9837 6.6110 6.6128 7.9004 7.9013 10.8780 10.8828 12.6492 12.6807 13.1339 13.1490 13.2821 13.3065 13.9263 13.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2110 PWs) bands (ev): -46.0886 -46.0886 -22.7728 -22.7712 -22.1681 -22.1660 -21.9545 -21.9541 -7.0667 -7.0654 5.6769 5.6798 6.6658 6.6678 7.7504 7.7509 11.0140 11.0185 12.7846 12.8205 13.2022 13.2185 13.2203 13.2415 14.0390 14.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4681 ( 2120 PWs) bands (ev): -46.0870 -46.0870 -22.7814 -22.7814 -22.1736 -22.1736 -21.9526 -21.9526 -7.0371 -7.0371 5.5318 5.5318 6.7269 6.7269 7.6900 7.6900 11.0491 11.0491 12.9062 12.9062 13.1836 13.1836 13.2654 13.2654 14.0697 14.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2100 PWs) bands (ev): -46.0858 -46.0858 -22.7553 -22.7553 -22.1616 -22.1616 -21.9866 -21.9866 -7.0407 -7.0407 5.4009 5.4009 6.9846 6.9846 8.1061 8.1061 10.3971 10.3971 13.0888 13.0888 13.1260 13.1260 13.7607 13.7607 13.9622 13.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2112 PWs) bands (ev): -46.0842 -46.0842 -22.7614 -22.7592 -22.1706 -22.1673 -21.9873 -21.9866 -7.0301 -7.0282 5.4634 5.4705 6.8413 6.8430 8.0023 8.0028 10.5323 10.5342 12.9245 12.9574 13.2128 13.2220 13.7358 13.7649 13.9902 13.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2340 ( 2108 PWs) bands (ev): -46.0805 -46.0805 -22.7755 -22.7723 -22.1885 -22.1839 -21.9867 -21.9858 -7.0031 -7.0004 5.6138 5.6232 6.5390 6.5397 7.7704 7.7710 10.7996 10.8028 12.7408 12.7765 13.4928 13.5086 13.6915 13.7254 14.0742 14.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2099 PWs) bands (ev): -46.0767 -46.0767 -22.7908 -22.7886 -22.2040 -22.2009 -21.9844 -21.9838 -6.9759 -6.9740 5.7553 5.7604 6.2751 6.2768 7.5593 7.5596 11.0015 11.0037 12.8060 12.8344 13.6127 13.6411 13.7408 13.7559 14.1836 14.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4681 ( 2108 PWs) bands (ev): -46.0752 -46.0752 -22.7968 -22.7968 -22.2088 -22.2088 -21.9829 -21.9829 -6.9641 -6.9641 5.8134 5.8134 6.1730 6.1730 7.4769 7.4769 11.0775 11.0775 12.8916 12.8916 13.5864 13.5864 13.8367 13.8367 14.2467 14.2467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2122 PWs) bands (ev): -46.0811 -46.0811 -22.7687 -22.7687 -22.1762 -22.1762 -21.9945 -21.9945 -6.9654 -6.9654 5.1960 5.1960 6.9387 6.9387 8.0973 8.0973 10.3155 10.3155 13.0584 13.0584 13.3946 13.3946 13.7741 13.7741 14.1076 14.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2102 PWs) bands (ev): -46.0796 -46.0796 -22.7742 -22.7717 -22.1849 -22.1814 -21.9956 -21.9949 -6.9616 -6.9595 5.2611 5.2685 6.8227 6.8240 7.9796 7.9801 10.4623 10.4641 13.0230 13.0589 13.2275 13.2354 13.9314 13.9638 14.1199 14.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2104 PWs) bands (ev): -46.0759 -46.0759 -22.7863 -22.7827 -22.2023 -22.1972 -21.9960 -21.9950 -6.9510 -6.9480 5.4342 5.4437 6.5550 6.5551 7.7208 7.7214 10.7687 10.7713 12.7554 12.7894 13.6169 13.6324 13.9411 13.9754 14.1593 14.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2098 PWs) bands (ev): -46.0722 -46.0722 -22.7994 -22.7969 -22.2174 -22.2138 -21.9943 -21.9936 -6.9403 -6.9382 5.6641 5.6694 6.2416 6.2436 7.4891 7.4895 11.0262 11.0274 12.8092 12.8349 13.8235 13.8516 13.9628 13.9855 14.2297 14.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4681 ( 2092 PWs) bands (ev): -46.0706 -46.0706 -22.8044 -22.8044 -22.2218 -22.2218 -21.9930 -21.9930 -6.9352 -6.9352 5.9045 5.9045 5.9692 5.9692 7.3995 7.3995 11.1314 11.1314 12.8985 12.8985 13.7702 13.7702 14.0781 14.0781 14.3096 14.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2090 PWs) bands (ev): -46.1167 -46.1167 -22.6881 -22.6872 -22.0665 -22.0655 -21.9065 -21.9044 -7.5210 -7.5204 7.0793 7.0799 7.3281 7.3285 8.0953 8.0980 10.1031 10.1034 12.4920 12.4923 13.2069 13.2084 13.2655 13.2802 13.5799 13.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2093 PWs) bands (ev): -46.1150 -46.1150 -22.6989 -22.6979 -22.0757 -22.0746 -21.9046 -21.9027 -7.4674 -7.4667 6.7570 6.7582 7.2492 7.2538 8.0914 8.0963 10.4524 10.4553 12.4650 12.4733 12.9138 12.9174 13.2305 13.2546 13.5578 13.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2091 PWs) bands (ev): -46.1110 -46.1110 -22.7264 -22.7255 -22.0959 -22.0947 -21.8999 -21.8983 -7.3357 -7.3350 5.9217 5.9231 7.4122 7.4173 8.0721 8.0779 11.0019 11.0100 12.3329 12.3536 12.6786 12.6861 13.1959 13.2209 13.7330 13.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2092 PWs) bands (ev): -46.1070 -46.1070 -22.7560 -22.7554 -22.1132 -22.1124 -21.8951 -21.8940 -7.2006 -7.2000 5.2550 5.2563 7.5881 7.5946 8.0466 8.0543 11.2738 11.2836 12.3811 12.4116 12.6248 12.6428 13.1447 13.1610 13.7618 13.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.4681 ( 2106 PWs) bands (ev): -46.1053 -46.1053 -22.7688 -22.7684 -22.1196 -22.1190 -21.8932 -21.8921 -7.1433 -7.1433 5.0084 5.0096 7.6587 7.6668 8.0359 8.0455 11.3191 11.3240 12.4495 12.4733 12.6822 12.6991 13.0900 13.0987 13.7458 13.7525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2091 PWs) bands (ev): -46.1031 -46.1031 -22.7133 -22.7108 -22.1035 -22.1019 -21.9553 -21.9506 -7.3152 -7.3136 6.3193 6.3203 7.1722 7.1729 8.0061 8.0099 10.5518 10.5537 12.2898 12.2918 13.0939 13.1093 13.5358 13.5372 13.7691 13.7857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2098 PWs) bands (ev): -46.1015 -46.1015 -22.7216 -22.7191 -22.1125 -22.1104 -21.9537 -21.9494 -7.2795 -7.2778 6.3549 6.3600 6.8952 6.9017 7.9697 7.9764 10.7330 10.7385 12.3019 12.3159 13.1240 13.1291 13.3789 13.3906 13.7199 13.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2099 PWs) bands (ev): -46.0976 -46.0976 -22.7430 -22.7408 -22.1324 -22.1300 -21.9495 -21.9458 -7.1926 -7.1909 6.0693 6.0735 6.7569 6.7635 7.8692 7.8763 11.0100 11.0207 12.3889 12.4137 13.0289 13.0404 13.2670 13.2887 13.8561 13.8751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2098 PWs) bands (ev): -46.0937 -46.0937 -22.7665 -22.7649 -22.1497 -22.1479 -21.9446 -21.9418 -7.1043 -7.1033 5.5866 5.5899 6.9235 6.9302 7.7741 7.7827 11.1008 11.1099 12.6392 12.6634 12.9898 13.0021 13.2178 13.2346 13.9548 13.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4681 ( 2102 PWs) bands (ev): -46.0921 -46.0921 -22.7767 -22.7757 -22.1561 -22.1548 -21.9425 -21.9401 -7.0670 -7.0670 5.3966 5.4000 6.9976 7.0050 7.7415 7.7519 11.1020 11.1064 12.8381 12.8588 12.9463 12.9563 13.1937 13.2037 13.9761 13.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2100 PWs) bands (ev): -46.0896 -46.0896 -22.7449 -22.7403 -22.1422 -22.1419 -21.9929 -21.9873 -7.1034 -7.1006 5.6900 5.6927 7.0331 7.0339 7.8882 7.8925 10.6913 10.6952 12.5792 12.5843 12.9185 12.9346 13.7942 13.7965 13.9219 13.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2102 PWs) bands (ev): -46.0880 -46.0880 -22.7507 -22.7463 -22.1510 -22.1485 -21.9926 -21.9871 -7.0863 -7.0835 5.7580 5.7648 6.8398 6.8451 7.8209 7.8273 10.7936 10.7986 12.5369 12.5593 13.1661 13.1763 13.5213 13.5324 13.9948 14.0109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2101 PWs) bands (ev): -46.0842 -46.0842 -22.7661 -22.7622 -22.1696 -22.1661 -21.9903 -21.9854 -7.0451 -7.0426 5.8774 5.8866 6.4899 6.4968 7.6595 7.6661 10.9743 10.9811 12.6364 12.6640 13.2573 13.2664 13.5375 13.5473 14.0379 14.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2106 PWs) bands (ev): -46.0804 -46.0804 -22.7833 -22.7805 -22.1861 -22.1834 -21.9865 -21.9826 -7.0039 -7.0024 5.8205 5.8263 6.3615 6.3673 7.5247 7.5325 11.0699 11.0756 12.8257 12.8503 13.2335 13.2459 13.7121 13.7149 14.1247 14.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.4681 ( 2110 PWs) bands (ev): -46.0788 -46.0788 -22.7908 -22.7890 -22.1920 -22.1906 -21.9846 -21.9812 -6.9864 -6.9864 5.7357 5.7415 6.3703 6.3762 7.4823 7.4917 11.0916 11.0948 12.9109 12.9222 13.2798 13.2887 13.7442 13.7483 14.1818 14.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2110 PWs) bands (ev): -46.0812 -46.0812 -22.7677 -22.7618 -22.1675 -22.1662 -22.0113 -22.0059 -6.9689 -6.9654 5.3409 5.3446 6.9542 6.9552 7.8034 7.8079 10.6018 10.6060 12.8073 12.8238 13.1779 13.1862 13.7582 13.7588 13.9975 14.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2108 PWs) bands (ev): -46.0796 -46.0796 -22.7720 -22.7663 -22.1753 -22.1722 -22.0119 -22.0064 -6.9638 -6.9603 5.4087 5.4165 6.8218 6.8248 7.7167 7.7214 10.7002 10.7038 12.8456 12.8776 13.2531 13.2587 13.6447 13.6602 14.0950 14.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2108 PWs) bands (ev): -46.0759 -46.0759 -22.7837 -22.7787 -22.1926 -22.1882 -22.0113 -22.0062 -6.9516 -6.9485 5.5692 5.5787 6.5325 6.5369 7.5236 7.5287 10.9231 10.9264 12.8231 12.8562 13.5453 13.5587 13.6544 13.6799 14.1622 14.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2102 PWs) bands (ev): -46.0722 -46.0722 -22.7971 -22.7936 -22.2081 -22.2049 -22.0087 -22.0044 -6.9396 -6.9377 5.7470 5.7540 6.2233 6.2290 7.3782 7.3853 11.1172 11.1200 12.8751 12.8993 13.6073 13.6258 13.9688 13.9863 14.2199 14.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.4681 ( 2096 PWs) bands (ev): -46.0706 -46.0706 -22.8030 -22.8006 -22.2133 -22.2123 -22.0071 -22.0034 -6.9342 -6.9342 5.9090 5.9162 5.9988 6.0039 7.3354 7.3442 11.1931 11.1958 12.9209 12.9319 13.6405 13.6434 14.0670 14.0859 14.2982 14.3028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2100 PWs) bands (ev): -46.0910 -46.0910 -22.7398 -22.7336 -22.1294 -22.1280 -22.0030 -21.9943 -7.1277 -7.1239 5.8975 5.9010 7.0578 7.0590 7.6641 7.6699 11.0345 11.0418 12.0689 12.0765 12.7957 12.8139 13.7629 13.7675 14.0390 14.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1170 ( 2108 PWs) bands (ev): -46.0894 -46.0894 -22.7458 -22.7401 -22.1378 -22.1358 -22.0020 -21.9935 -7.1082 -7.1048 5.9862 5.9907 6.8018 6.8108 7.6326 7.6436 11.1142 11.1260 12.0867 12.1073 13.0657 13.0789 13.5391 13.5489 14.0337 14.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2340 ( 2102 PWs) bands (ev): -46.0856 -46.0856 -22.7618 -22.7573 -22.1571 -22.1545 -21.9982 -21.9908 -7.0613 -7.0587 6.1352 6.1380 6.3722 6.3855 7.5249 7.5357 11.1892 11.2025 12.3548 12.3769 13.2283 13.2452 13.5055 13.5114 14.0196 14.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2106 PWs) bands (ev): -46.0818 -46.0818 -22.7798 -22.7767 -22.1747 -22.1721 -21.9931 -21.9872 -7.0143 -7.0130 5.8553 5.8619 6.4242 6.4332 7.4509 7.4633 11.1583 11.1675 12.7580 12.7682 13.1039 13.1235 13.7158 13.7186 14.0871 14.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4681 ( 2098 PWs) bands (ev): -46.0802 -46.0802 -22.7879 -22.7854 -22.1813 -22.1790 -21.9907 -21.9856 -6.9945 -6.9945 5.7078 5.7157 6.4714 6.4811 7.4456 7.4603 11.1266 11.1320 12.9354 12.9527 13.0953 13.1092 13.7426 13.7465 14.1492 14.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2109 PWs) bands (ev): -46.0812 -46.0812 -22.7630 -22.7534 -22.1469 -22.1461 -22.0418 -22.0315 -6.9729 -6.9673 5.6524 5.6586 6.9801 6.9817 7.3005 7.3067 11.2284 11.2384 12.3803 12.3910 12.5439 12.5628 13.6283 13.6335 14.2413 14.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2108 PWs) bands (ev): -46.0796 -46.0796 -22.7674 -22.7586 -22.1544 -22.1528 -22.0418 -22.0314 -6.9668 -6.9619 5.7359 5.7434 6.7795 6.7892 7.2696 7.2814 11.2376 11.2470 12.3846 12.4062 12.9218 12.9412 13.5263 13.5326 14.2096 14.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2099 PWs) bands (ev): -46.0759 -46.0759 -22.7793 -22.7725 -22.1727 -22.1697 -22.0392 -22.0295 -6.9525 -6.9492 5.8963 5.9045 6.4188 6.4291 7.1837 7.1946 11.2754 11.2835 12.6617 12.6760 13.3218 13.3373 13.5349 13.5474 14.1667 14.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3511 ( 2095 PWs) bands (ev): -46.0722 -46.0722 -22.7932 -22.7884 -22.1900 -22.1869 -22.0342 -22.0262 -6.9386 -6.9371 5.9490 5.9593 6.1408 6.1507 7.1889 7.2020 11.3040 11.3110 12.9182 12.9291 13.3205 13.3358 13.9796 13.9894 14.1827 14.2073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4681 ( 2098 PWs) bands (ev): -46.0706 -46.0706 -22.7995 -22.7956 -22.1965 -22.1939 -22.0317 -22.0246 -6.9326 -6.9325 5.9199 5.9315 6.0549 6.0642 7.2300 7.2454 11.3080 11.3140 12.9623 12.9808 13.4133 13.4200 14.0737 14.0936 14.2809 14.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2118 PWs) bands (ev): -46.0774 -46.0774 -22.7722 -22.7613 -22.1541 -22.1517 -22.0562 -22.0460 -6.9129 -6.9067 5.5793 5.5868 6.9537 6.9553 7.1442 7.1502 11.2002 11.2088 12.4449 12.4634 12.9795 12.9941 13.1966 13.1971 14.3136 14.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2097 PWs) bands (ev): -46.0759 -46.0759 -22.7760 -22.7660 -22.1605 -22.1583 -22.0569 -22.0462 -6.9121 -6.9066 5.6515 5.6604 6.8097 6.8134 7.0906 7.0969 11.2020 11.2086 12.7072 12.7303 13.0256 13.0411 13.2533 13.2570 14.2523 14.2627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2101 PWs) bands (ev): -46.0722 -46.0722 -22.7865 -22.7787 -22.1779 -22.1744 -22.0552 -22.0447 -6.9103 -6.9067 5.7763 5.7856 6.5057 6.5131 7.0162 7.0246 11.2777 11.2829 12.9848 13.0063 13.2490 13.2579 13.5443 13.5456 14.1689 14.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2095 PWs) bands (ev): -46.0685 -46.0685 -22.7988 -22.7934 -22.1947 -22.1914 -22.0503 -22.0416 -6.9089 -6.9074 5.8367 5.8467 6.1809 6.1921 7.0863 7.0996 11.3797 11.3855 12.9905 13.0073 13.4981 13.5019 14.0127 14.0334 14.1858 14.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.4681 ( 2098 PWs) bands (ev): -46.0670 -46.0670 -22.8045 -22.8000 -22.2012 -22.1985 -22.0478 -22.0400 -6.9081 -6.9081 5.8961 5.9059 5.9892 6.0028 7.1537 7.1691 11.4220 11.4285 12.9771 12.9958 13.6066 13.6093 14.1224 14.1554 14.3292 14.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2108 PWs) bands (ev): -46.0760 -46.0760 -22.7725 -22.7595 -22.1340 -22.1338 -22.0902 -22.0751 -6.8921 -6.8848 5.8693 5.8800 6.6810 6.6852 6.9599 6.9623 11.7562 11.7783 12.2964 12.3137 12.4125 12.4317 13.1175 13.1243 14.4389 14.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 2106 PWs) bands (ev): -46.0744 -46.0744 -22.7762 -22.7644 -22.1426 -22.1397 -22.0903 -22.0739 -6.8928 -6.8865 5.9652 5.9747 6.5998 6.6071 6.8220 6.8318 11.6229 11.6360 12.5223 12.5427 12.7159 12.7360 13.1658 13.1710 14.3425 14.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2340 ( 2095 PWs) bands (ev): -46.0708 -46.0708 -22.7864 -22.7774 -22.1632 -22.1580 -22.0849 -22.0695 -6.8947 -6.8909 6.0490 6.0546 6.4163 6.4247 6.6957 6.7084 11.5447 11.5546 12.8344 12.8452 13.2361 13.2609 13.4316 13.4469 14.1803 14.1879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3511 ( 2096 PWs) bands (ev): -46.0671 -46.0671 -22.7986 -22.7922 -22.1825 -22.1774 -22.0764 -22.0641 -6.8968 -6.8955 5.9290 5.9396 6.1384 6.1520 6.9346 6.9513 11.5488 11.5583 12.9946 13.0090 13.4389 13.4511 14.0411 14.0494 14.1304 14.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.4681 ( 2102 PWs) bands (ev): -46.0656 -46.0656 -22.8042 -22.7989 -22.1899 -22.1852 -22.0725 -22.0618 -6.8977 -6.8976 5.8647 5.8763 6.0197 6.0357 7.0717 7.0897 11.5587 11.5682 13.0030 13.0247 13.5608 13.5613 14.1082 14.1448 14.3391 14.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.9924 ev ! total energy = -147.93481505 Ry Harris-Foulkes estimate = -147.93481505 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.56994307 Ry hartree contribution = 30.08375935 Ry xc contribution = -21.60014761 Ry ewald contribution = -110.84848113 Ry smearing contrib. (-TS) = -0.00000260 Ry convergence has been achieved in 12 iterations Writing output data file TiO.save init_run : 4.37s CPU 2.31s WALL ( 1 calls) electrons : 83.26s CPU 45.27s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 2.06s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 74.56s CPU 40.39s WALL ( 12 calls) sum_band : 7.82s CPU 4.39s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 13 calls) v_h : 0.17s CPU 0.09s WALL ( 13 calls) v_xc : 0.03s CPU 0.02s WALL ( 13 calls) newd : 0.64s CPU 0.32s WALL ( 13 calls) mix_rho : 0.04s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.11s WALL ( 1750 calls) cegterg : 73.10s CPU 39.58s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.11s WALL ( 840 calls) addusdens : 0.04s CPU 0.02s WALL ( 12 calls) Called by *egterg: h_psi : 44.17s CPU 24.73s WALL ( 3637 calls) s_psi : 0.46s CPU 0.25s WALL ( 3637 calls) g_psi : 0.07s CPU 0.04s WALL ( 2727 calls) cdiaghg : 27.17s CPU 13.90s WALL ( 3567 calls) cegterg:over : 1.58s CPU 0.88s WALL ( 2727 calls) cegterg:upda : 1.22s CPU 0.68s WALL ( 2727 calls) cegterg:last : 0.50s CPU 0.29s WALL ( 915 calls) cdiaghg:chol : 1.20s CPU 0.71s WALL ( 3567 calls) cdiaghg:inve : 0.40s CPU 0.18s WALL ( 3567 calls) cdiaghg:para : 1.83s CPU 0.87s WALL ( 7134 calls) Called by h_psi: h_psi:vloc : 41.40s CPU 23.22s WALL ( 3637 calls) h_psi:vnl : 2.72s CPU 1.48s WALL ( 3637 calls) add_vuspsi : 1.51s CPU 0.86s WALL ( 3637 calls) General routines calbec : 1.48s CPU 0.80s WALL ( 4477 calls) fft : 0.18s CPU 0.11s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 46.40s CPU 26.12s WALL ( 294636 calls) interpolate : 0.04s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 22.90s CPU 12.78s WALL ( 295123 calls) PWSCF : 1m29.74s CPU 0m50.78s WALL This run was terminated on: 4:39:46 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=