Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:28 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 30 23 6 982 657 106 Max 31 24 7 985 675 113 Sum 1085 829 241 35381 23895 3951 bravais-lattice index = 14 lattice parameter (alat) = 5.6862 a.u. unit-cell volume = 246.9049 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 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)= 5.686186 celldm(2)= 1.000000 celldm(3)= 1.342971 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.342971 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.744618 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Hg 12.00 200.59000 Hg( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1241029), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2482059), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.3723088), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1241029), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.2482059), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.3723088), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1241029), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.2482059), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.3723088), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1241029), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.2482059), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.3723088), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1241029), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.2482059), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.3723088), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1241029), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.2482059), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.3723088), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1241029), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.2482059), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.3723088), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1241029), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.2482059), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.3723088), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1241029), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.2482059), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.3723088), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1241029), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.2482059), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.3723088), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1241029), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.2482059), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.3723088), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1241029), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.2482059), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.3723088), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1241029), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.2482059), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.3723088), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1241029), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.2482059), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.3723088), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1241029), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.2482059), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.3723088), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 35381 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 23895 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 178, 32) NL pseudopotentials 0.09 Mb ( 89, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.00 Mb ( 491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 178, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.88798, renormalised to 24.00000 Starting wfc are 18 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 2.0 secs per-process dynamical memory: 21.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.94E-04, avg # of iterations = 3.3 total cpu time spent up to now is 10.9 secs total energy = -214.92853909 Ry Harris-Foulkes estimate = -215.12179210 Ry estimated scf accuracy < 0.24976499 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.2 secs total energy = -214.94340695 Ry Harris-Foulkes estimate = -215.17844211 Ry estimated scf accuracy < 0.51840822 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.3 total cpu time spent up to now is 17.2 secs total energy = -215.04759686 Ry Harris-Foulkes estimate = -215.06159252 Ry estimated scf accuracy < 0.03110007 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 3.6 total cpu time spent up to now is 20.3 secs total energy = -215.05702188 Ry Harris-Foulkes estimate = -215.05704068 Ry estimated scf accuracy < 0.00020781 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-07, avg # of iterations = 5.5 total cpu time spent up to now is 24.9 secs total energy = -215.05774338 Ry Harris-Foulkes estimate = -215.05786395 Ry estimated scf accuracy < 0.00020722 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 2.6 total cpu time spent up to now is 27.5 secs total energy = -215.05777535 Ry Harris-Foulkes estimate = -215.05777932 Ry estimated scf accuracy < 0.00001220 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 31.2 secs total energy = -215.05778039 Ry Harris-Foulkes estimate = -215.05778490 Ry estimated scf accuracy < 0.00000872 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.1 total cpu time spent up to now is 33.7 secs total energy = -215.05778177 Ry Harris-Foulkes estimate = -215.05778181 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 5.0 total cpu time spent up to now is 38.0 secs total energy = -215.05778200 Ry Harris-Foulkes estimate = -215.05778202 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2977 PWs) bands (ev): -42.4926 -42.4926 -19.1383 -19.1383 -18.5011 -18.5011 -18.3059 -18.3059 5.2281 5.2281 5.6898 5.6898 6.0723 6.0723 7.7765 7.7765 7.8880 7.8880 8.6381 8.6381 14.1768 14.1768 14.3415 14.3415 15.7521 15.7521 16.5379 16.5379 16.5948 16.5948 17.1307 17.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1241 ( 2974 PWs) bands (ev): -42.4924 -42.4924 -19.1409 -19.1409 -18.5031 -18.5031 -18.3060 -18.3060 5.3771 5.3771 5.7039 5.7039 6.2459 6.2459 7.8325 7.8325 7.9013 7.9013 8.6474 8.6474 13.3248 13.3248 14.1050 14.1050 15.5285 15.5285 16.3262 16.3262 16.3933 16.3933 17.1133 17.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2482 ( 2986 PWs) bands (ev): -42.4920 -42.4920 -19.1461 -19.1461 -18.5070 -18.5070 -18.3063 -18.3063 5.6045 5.6045 5.7322 5.7322 6.7939 6.7939 7.9286 7.9286 8.0776 8.0776 8.6666 8.6666 11.2912 11.2912 13.9628 13.9628 15.3900 15.3900 15.9435 15.9435 16.0359 16.0359 17.0794 17.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3723 ( 2990 PWs) bands (ev): -42.4918 -42.4918 -19.1487 -19.1487 -18.5090 -18.5090 -18.3065 -18.3065 5.6871 5.6871 5.7465 5.7465 7.1515 7.1515 7.9426 7.9426 8.6191 8.6191 8.6764 8.6764 9.9152 9.9152 13.8924 13.8924 15.3448 15.3448 15.7754 15.7754 15.8747 15.8747 17.0626 17.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.0000 ( 2986 PWs) bands (ev): -42.4887 -42.4887 -19.1429 -19.1429 -18.5119 -18.5119 -18.3225 -18.3225 5.4888 5.4888 5.8239 5.8239 6.1363 6.1363 7.7556 7.7556 7.8705 7.8705 8.5516 8.5516 14.2209 14.2209 14.4589 14.4589 15.0094 15.0094 16.5361 16.5361 16.8863 16.8863 17.6444 17.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.1241 ( 2977 PWs) bands (ev): -42.4885 -42.4885 -19.1451 -19.1451 -18.5137 -18.5137 -18.3225 -18.3225 5.5834 5.5834 5.8454 5.8454 6.3265 6.3265 7.7936 7.7936 7.8968 7.8968 8.5555 8.5555 13.3933 13.3933 14.2256 14.2256 15.1438 15.1438 16.3419 16.3419 16.9312 16.9312 17.0037 17.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.2482 ( 2967 PWs) bands (ev): -42.4881 -42.4881 -19.1497 -19.1497 -18.5173 -18.5173 -18.3226 -18.3226 5.7023 5.7023 5.8980 5.8980 6.8586 6.8586 7.8351 7.8351 8.1181 8.1181 8.5637 8.5637 11.5645 11.5645 14.1260 14.1260 15.2788 15.2788 16.0409 16.0409 16.1967 16.1967 16.9433 16.9433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.3723 ( 2956 PWs) bands (ev): -42.4879 -42.4879 -19.1521 -19.1521 -18.5191 -18.5191 -18.3226 -18.3226 5.7390 5.7390 5.9288 5.9288 7.1643 7.1643 7.8407 7.8407 8.5048 8.5048 8.6138 8.6138 10.4125 10.4125 14.0793 14.0793 15.4710 15.4710 15.7065 15.7065 15.9573 15.9573 16.9360 16.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 2974 PWs) bands (ev): -42.4791 -42.4791 -19.1572 -19.1572 -18.5475 -18.5475 -18.3491 -18.3491 5.7316 5.7316 6.1210 6.1210 6.7626 6.7626 7.7380 7.7380 7.9156 7.9156 8.3993 8.3993 14.1641 14.1641 14.2224 14.2224 14.6551 14.6551 16.3835 16.3835 16.4678 16.4678 18.7242 18.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1241 ( 2984 PWs) bands (ev): -42.4789 -42.4789 -19.1587 -19.1587 -18.5488 -18.5488 -18.3489 -18.3489 5.7417 5.7417 6.1201 6.1201 6.9591 6.9591 7.7493 7.7493 7.9779 7.9779 8.3958 8.3958 13.4664 13.4664 14.3815 14.3815 14.7287 14.7287 16.2677 16.2677 16.5913 16.5913 18.0607 18.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2482 ( 2984 PWs) bands (ev): -42.4787 -42.4787 -19.1618 -19.1618 -18.5513 -18.5513 -18.3487 -18.3487 5.7616 5.7616 6.1220 6.1220 7.3389 7.3389 7.7374 7.7374 8.2519 8.2519 8.4297 8.4297 12.2623 12.2623 14.4266 14.4266 14.9532 14.9532 16.2119 16.2119 16.6079 16.6079 16.6599 16.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.3723 ( 2986 PWs) bands (ev): -42.4785 -42.4785 -19.1634 -19.1634 -18.5526 -18.5526 -18.3485 -18.3485 5.7713 5.7713 6.1238 6.1238 7.4982 7.4982 7.7185 7.7185 8.3296 8.3296 8.7056 8.7056 11.5249 11.5249 14.4445 14.4445 15.2607 15.2607 15.8760 15.8760 16.2337 16.2337 16.6515 16.6515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0000 ( 2998 PWs) bands (ev): -42.4695 -42.4695 -19.1771 -19.1771 -18.5910 -18.5910 -18.3609 -18.3609 5.8357 5.8357 6.1232 6.1232 7.4428 7.4428 7.7780 7.7780 8.3269 8.3269 8.8916 8.8916 13.2554 13.2554 13.7750 13.7750 14.2491 14.2491 15.9700 15.9700 16.3918 16.3918 18.0234 18.0234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1241 ( 2980 PWs) bands (ev): -42.4694 -42.4694 -19.1779 -19.1779 -18.5917 -18.5917 -18.3607 -18.3607 5.8237 5.8237 6.0931 6.0931 7.4779 7.4779 7.7642 7.7642 8.3203 8.3203 9.0899 9.0899 13.1555 13.1555 13.8828 13.8828 14.3440 14.3440 16.0475 16.0475 16.4441 16.4441 17.9312 17.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2482 ( 2978 PWs) bands (ev): -42.4692 -42.4692 -19.1794 -19.1794 -18.5932 -18.5932 -18.3602 -18.3602 5.8008 5.8008 6.0248 6.0248 7.5301 7.5301 7.7682 7.7682 8.3451 8.3451 9.5057 9.5057 13.0013 13.0013 14.0055 14.0055 14.5509 14.5509 16.2395 16.2395 16.5090 16.5090 17.0251 17.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.3723 ( 2974 PWs) bands (ev): -42.4691 -42.4691 -19.1802 -19.1802 -18.5939 -18.5939 -18.3600 -18.3600 5.7904 5.7904 5.9880 5.9880 7.5354 7.5354 7.7850 7.7850 8.3805 8.3805 9.7490 9.7490 12.8503 12.8503 14.1510 14.1510 14.6502 14.6502 16.3430 16.3430 16.3934 16.3934 16.4977 16.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2740 0.2740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2976 PWs) bands (ev): -42.4655 -42.4655 -19.1872 -19.1872 -18.6095 -18.6095 -18.3630 -18.3630 5.8693 5.8693 6.0975 6.0975 7.5359 7.5359 7.7522 7.7522 8.3442 8.3442 10.7951 10.7951 11.2424 11.2424 13.5681 13.5681 14.2018 14.2018 15.8137 15.8137 16.3606 16.3606 18.1772 18.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1241 ( 2984 PWs) bands (ev): -42.4654 -42.4654 -19.1877 -19.1877 -18.6101 -18.6101 -18.3628 -18.3628 5.8508 5.8508 6.0541 6.0541 7.5339 7.5339 7.7365 7.7365 8.3305 8.3305 11.1462 11.1462 11.2527 11.2527 13.6622 13.6622 14.2778 14.2778 15.9317 15.9317 16.4176 16.4176 17.9411 17.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2482 ( 2972 PWs) bands (ev): -42.4653 -42.4653 -19.1885 -19.1885 -18.6111 -18.6111 -18.3622 -18.3622 5.8108 5.8108 5.9588 5.9588 7.5161 7.5161 7.7430 7.7430 8.3527 8.3527 11.1331 11.1331 12.1348 12.1348 13.8104 13.8104 14.3996 14.3996 16.1704 16.1704 16.5313 16.5313 17.1741 17.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3723 ( 2980 PWs) bands (ev): -42.4652 -42.4652 -19.1890 -19.1890 -18.6115 -18.6115 -18.3619 -18.3619 5.7886 5.7886 5.9104 5.9104 7.4978 7.4978 7.7538 7.7538 8.3951 8.3951 11.1185 11.1185 12.7369 12.7369 13.9112 13.9112 14.3765 14.3765 16.2900 16.2900 16.5490 16.5490 16.6169 16.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 2979 PWs) bands (ev): -42.4847 -42.4847 -19.1472 -19.1472 -18.5193 -18.5193 -18.3421 -18.3421 5.7710 5.7710 5.8961 5.8961 6.2155 6.2155 7.7624 7.7624 7.8231 7.8231 8.4538 8.4538 14.3784 14.3784 14.5061 14.5061 14.8055 14.8055 16.4152 16.4152 16.6127 16.6127 18.2869 18.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.1241 ( 2978 PWs) bands (ev): -42.4845 -42.4845 -19.1492 -19.1492 -18.5210 -18.5210 -18.3420 -18.3420 5.8265 5.8265 5.9065 5.9065 6.4298 6.4298 7.7922 7.7922 7.8560 7.8560 8.4516 8.4516 13.5123 13.5123 14.3541 14.3541 15.0990 15.0990 16.1690 16.1690 16.6256 16.6256 17.5435 17.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.2482 ( 2973 PWs) bands (ev): -42.4842 -42.4842 -19.1534 -19.1534 -18.5244 -18.5244 -18.3418 -18.3418 5.8877 5.8877 5.9482 5.9482 6.9431 6.9431 7.7982 7.7982 8.1105 8.1105 8.4545 8.4545 11.8393 11.8393 14.3073 14.3073 15.3571 15.3571 15.7434 15.7434 16.4396 16.4396 16.9123 16.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250-0.3723 ( 2972 PWs) bands (ev): -42.4841 -42.4841 -19.1554 -19.1554 -18.5261 -18.5261 -18.3418 -18.3418 5.9023 5.9023 5.9788 5.9788 7.2006 7.2006 7.7934 7.7934 8.3773 8.3773 8.5845 8.5845 10.8216 10.8216 14.2884 14.2884 15.5004 15.5004 15.6281 15.6281 16.1188 16.1188 16.8238 16.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500-0.0000 ( 2983 PWs) bands (ev): -42.4752 -42.4752 -19.1609 -19.1609 -18.5475 -18.5475 -18.3749 -18.3749 5.9160 5.9160 6.1227 6.1227 6.9041 6.9041 7.7337 7.7337 7.8957 7.8957 8.3002 8.3002 14.3417 14.3417 14.4432 14.4432 14.7230 14.7230 16.1240 16.1240 16.3282 16.3282 19.0784 19.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1241 ( 2982 PWs) bands (ev): -42.4751 -42.4751 -19.1623 -19.1623 -18.5489 -18.5489 -18.3747 -18.3747 5.9237 5.9237 6.1275 6.1275 7.0784 7.0784 7.7601 7.7601 7.9471 7.9471 8.2977 8.2977 13.6886 13.6886 14.5583 14.5583 14.8777 14.8777 16.0961 16.0961 16.2569 16.2569 18.4107 18.4107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2482 ( 2981 PWs) bands (ev): -42.4748 -42.4748 -19.1652 -19.1652 -18.5516 -18.5516 -18.3743 -18.3743 5.9388 5.9388 6.1323 6.1323 7.3849 7.3849 7.7805 7.7805 8.1508 8.1508 8.4140 8.4140 12.5121 12.5121 14.6367 14.6367 15.0779 15.0779 15.9022 15.9022 16.3134 16.3134 17.1782 17.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5033 0.5033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.3723 ( 2986 PWs) bands (ev): -42.4747 -42.4747 -19.1667 -19.1667 -18.5529 -18.5529 -18.3741 -18.3741 5.9458 5.9458 6.1335 6.1335 7.4899 7.4899 7.7859 7.7859 8.1878 8.1878 8.7380 8.7380 11.7905 11.7905 14.7013 14.7013 15.1331 15.1331 15.8615 15.8615 16.4310 16.4310 16.6395 16.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 2978 PWs) bands (ev): -42.4656 -42.4656 -19.1799 -19.1799 -18.5871 -18.5871 -18.3898 -18.3898 5.9749 5.9749 6.1037 6.1037 7.4507 7.4507 7.6968 7.6968 8.1200 8.1200 9.1686 9.1686 13.4619 13.4619 14.0680 14.0680 14.5278 14.5278 15.8895 15.8895 16.2853 16.2853 18.0903 18.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1241 ( 2978 PWs) bands (ev): -42.4655 -42.4655 -19.1807 -19.1807 -18.5880 -18.5880 -18.3896 -18.3896 5.9652 5.9652 6.0902 6.0902 7.4786 7.4786 7.7169 7.7169 8.1386 8.1386 9.3047 9.3047 13.4402 13.4402 13.9780 13.9780 14.6391 14.6391 16.0108 16.0108 16.3198 16.3198 18.1075 18.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4597 0.4597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2482 ( 2981 PWs) bands (ev): -42.4653 -42.4653 -19.1824 -19.1824 -18.5898 -18.5898 -18.3893 -18.3893 5.9499 5.9499 6.0483 6.0483 7.5219 7.5219 7.7452 7.7452 8.2276 8.2276 9.6363 9.6363 13.1739 13.1739 14.0255 14.0255 14.8034 14.8034 16.2656 16.2656 16.3610 16.3610 17.4558 17.4558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3750-0.3723 ( 2982 PWs) bands (ev): -42.4652 -42.4652 -19.1833 -19.1833 -18.5907 -18.5907 -18.3891 -18.3891 5.9456 5.9456 6.0205 6.0205 7.5322 7.5322 7.7530 7.7530 8.2999 8.2999 9.8583 9.8583 12.8989 12.8989 14.1699 14.1699 14.8575 14.8575 16.2960 16.2960 16.6442 16.6442 16.7237 16.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5000 0.0000 ( 2976 PWs) bands (ev): -42.4617 -42.4617 -19.1896 -19.1896 -18.6049 -18.6049 -18.3924 -18.3924 5.9940 5.9940 6.0690 6.0690 7.5349 7.5349 7.6545 7.6545 8.1379 8.1379 11.2316 11.2316 11.3371 11.3371 13.9152 13.9152 14.5231 14.5231 15.7494 15.7494 16.2682 16.2682 18.1519 18.1519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1241 ( 2978 PWs) bands (ev): -42.4616 -42.4616 -19.1902 -19.1902 -18.6056 -18.6056 -18.3923 -18.3923 5.9705 5.9705 6.0542 6.0542 7.5196 7.5196 7.6793 7.6793 8.1591 8.1591 11.2336 11.2336 11.6259 11.6259 13.8459 13.8459 14.5934 14.5934 15.9976 15.9976 16.3210 16.3210 17.9708 17.9708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2482 ( 2986 PWs) bands (ev): -42.4614 -42.4614 -19.1914 -19.1914 -18.6070 -18.6070 -18.3919 -18.3919 5.9271 5.9271 6.0087 6.0087 7.5061 7.5061 7.7065 7.7065 8.2526 8.2526 11.2060 11.2060 12.3677 12.3677 13.7071 13.7071 14.7070 14.7070 16.4355 16.4355 16.5028 16.5028 17.3597 17.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.3723 ( 2972 PWs) bands (ev): -42.4613 -42.4613 -19.1920 -19.1920 -18.6077 -18.6077 -18.3918 -18.3918 5.9058 5.9058 5.9814 5.9814 7.4998 7.4998 7.7095 7.7095 8.3314 8.3314 11.2055 11.2055 12.8208 12.8208 13.6734 13.6734 14.7079 14.7079 16.5609 16.5609 16.7557 16.7557 16.8699 16.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 2971 PWs) bands (ev): -42.4658 -42.4658 -19.1726 -19.1726 -18.5552 -18.5552 -18.4260 -18.4260 6.0516 6.0516 6.1332 6.1332 7.4228 7.4228 7.7260 7.7260 7.8612 7.8612 8.4200 8.4200 14.5910 14.5910 14.8347 14.8347 14.9143 14.9143 15.7118 15.7118 16.1239 16.1239 19.5748 19.5748 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 1.0000 1.0000 0.9668 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1241 ( 2983 PWs) bands (ev): -42.4657 -42.4657 -19.1739 -19.1739 -18.5567 -18.5567 -18.4257 -18.4257 6.0658 6.0658 6.1465 6.1465 7.5092 7.5092 7.7941 7.7941 7.8759 7.8759 8.4573 8.4573 14.0467 14.0467 14.8833 14.8833 15.2054 15.2054 15.8104 15.8104 15.8661 15.8661 18.8988 18.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.2482 ( 2985 PWs) bands (ev): -42.4654 -42.4654 -19.1764 -19.1764 -18.5596 -18.5596 -18.4251 -18.4251 6.0962 6.0962 6.1519 6.1519 7.6410 7.6410 7.8011 7.8011 8.0280 8.0280 8.7275 8.7275 13.0257 13.0257 14.8140 14.8140 15.4751 15.4751 15.6558 15.6558 16.1487 16.1487 17.6746 17.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500-0.3723 ( 2990 PWs) bands (ev): -42.4653 -42.4653 -19.1777 -19.1777 -18.5611 -18.5611 -18.4249 -18.4249 6.1153 6.1153 6.1434 6.1434 7.7025 7.7025 7.7789 7.7789 8.0771 8.0771 9.0487 9.0487 12.3847 12.3847 14.7578 14.7578 15.3423 15.3423 15.8265 15.8265 16.7631 16.7631 16.8644 16.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 2979 PWs) bands (ev): -42.4564 -42.4564 -19.1892 -19.1892 -18.5796 -18.5796 -18.4543 -18.4543 6.0056 6.0056 6.0650 6.0650 7.5060 7.5060 7.7554 7.7554 7.9304 7.9304 9.7741 9.7741 13.9992 13.9992 14.7225 14.7225 15.1239 15.1239 15.7727 15.7727 16.0642 16.0642 18.2170 18.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1241 ( 2980 PWs) bands (ev): -42.4563 -42.4563 -19.1903 -19.1903 -18.5809 -18.5809 -18.4542 -18.4542 6.0026 6.0026 6.0954 6.0954 7.5182 7.5182 7.8534 7.8534 7.9351 7.9351 9.8336 9.8336 13.9201 13.9201 14.3012 14.3012 15.3579 15.3579 15.8907 15.8907 16.2280 16.2280 18.4495 18.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750 0.2482 ( 2986 PWs) bands (ev): -42.4561 -42.4561 -19.1924 -19.1924 -18.5836 -18.5836 -18.4540 -18.4540 6.0194 6.0194 6.1184 6.1184 7.5497 7.5497 7.8943 7.8943 8.1202 8.1202 10.0397 10.0397 13.3205 13.3205 14.0843 14.0843 15.5247 15.5247 16.1857 16.1857 16.6060 16.6060 18.1451 18.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3750-0.3723 ( 2998 PWs) bands (ev): -42.4560 -42.4560 -19.1934 -19.1934 -18.5850 -18.5850 -18.4539 -18.4539 6.0369 6.0369 6.1143 6.1143 7.5682 7.5682 7.8827 7.8827 8.2528 8.2528 10.2265 10.2265 12.8821 12.8821 14.0294 14.0294 15.5807 15.5807 16.3199 16.3199 17.2002 17.2002 17.3275 17.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.0000 ( 2986 PWs) bands (ev): -42.4525 -42.4525 -19.1978 -19.1978 -18.5943 -18.5943 -18.4595 -18.4595 5.9604 5.9604 6.0294 6.0294 7.4448 7.4448 7.7874 7.7874 7.9743 7.9743 11.4278 11.4278 12.4769 12.4769 14.7129 14.7129 15.3134 15.3134 15.5724 15.5724 16.0679 16.0679 18.0454 18.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1241 ( 2976 PWs) bands (ev): -42.4524 -42.4524 -19.1987 -19.1987 -18.5955 -18.5955 -18.4595 -18.4595 5.9474 5.9474 6.0675 6.0675 7.4513 7.4513 7.8839 7.8839 7.9813 7.9813 11.4248 11.4248 12.5741 12.5741 14.1432 14.1432 15.3808 15.3808 16.1624 16.1624 16.2766 16.2766 18.0143 18.0143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000 0.2482 ( 2998 PWs) bands (ev): -42.4522 -42.4522 -19.2006 -19.2006 -18.5980 -18.5980 -18.4596 -18.4596 5.9550 5.9550 6.0981 6.0981 7.4736 7.4736 7.9384 7.9384 8.1592 8.1592 11.4548 11.4548 12.7885 12.7885 13.4979 13.4979 15.5166 15.5166 16.4015 16.4015 17.1751 17.1751 17.8310 17.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000-0.3723 ( 3000 PWs) bands (ev): -42.4521 -42.4521 -19.2016 -19.2016 -18.5992 -18.5992 -18.4596 -18.4596 5.9693 5.9693 6.0975 6.0975 7.4887 7.4887 7.9266 7.9266 8.3033 8.3033 11.5102 11.5102 12.8186 12.8186 13.2915 13.2915 15.5802 15.5802 16.5948 16.5948 17.5542 17.5542 17.6662 17.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750-0.0000 ( 2980 PWs) bands (ev): -42.4471 -42.4471 -19.2030 -19.2030 -18.5803 -18.5803 -18.5051 -18.5051 5.8419 5.8419 5.9648 5.9648 7.3119 7.3119 7.6693 7.6693 8.5052 8.5052 10.8580 10.8580 14.4080 14.4080 15.1459 15.1459 15.3390 15.3390 15.9062 15.9062 16.0339 16.0339 18.0137 18.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750 0.1241 ( 2984 PWs) bands (ev): -42.4470 -42.4470 -19.2042 -19.2042 -18.5821 -18.5821 -18.5051 -18.5051 5.8660 5.8660 6.0038 6.0038 7.3329 7.3329 7.7992 7.7992 8.5090 8.5090 10.8641 10.8641 13.9073 13.9073 14.5514 14.5514 15.7435 15.7435 16.2660 16.2660 16.4296 16.4296 18.4237 18.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2482 ( 2999 PWs) bands (ev): -42.4468 -42.4468 -19.2067 -19.2067 -18.5857 -18.5857 -18.5051 -18.5051 5.9251 5.9251 6.0630 6.0630 7.3776 7.3776 8.0929 8.0929 8.5161 8.5161 10.9599 10.9599 13.1831 13.1831 13.8925 13.8925 16.0409 16.0409 16.7178 16.7178 17.0662 17.0662 18.0490 18.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3750-0.3723 ( 3006 PWs) bands (ev): -42.4466 -42.4466 -19.2079 -19.2079 -18.5875 -18.5875 -18.5051 -18.5051 5.9616 5.9616 6.0819 6.0819 7.4008 7.4008 8.2564 8.2564 8.5211 8.5211 11.1021 11.1021 12.7532 12.7532 13.6404 13.6404 16.1461 16.1461 16.7859 16.7859 17.1935 17.1935 18.3225 18.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.0000 ( 2996 PWs) bands (ev): -42.4433 -42.4433 -19.2103 -19.2103 -18.5869 -18.5869 -18.5179 -18.5179 5.7495 5.7495 5.9212 5.9212 7.2197 7.2197 7.6523 7.6523 8.7250 8.7250 11.9483 11.9483 13.8479 13.8479 15.2597 15.2597 15.4969 15.4969 15.8946 15.8946 16.0385 16.0385 17.8525 17.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1241 ( 2996 PWs) bands (ev): -42.4431 -42.4431 -19.2115 -19.2115 -18.5888 -18.5888 -18.5180 -18.5180 5.7808 5.7808 5.9635 5.9635 7.2483 7.2483 7.7929 7.7929 8.7280 8.7280 11.9419 11.9419 13.5027 13.5027 14.2367 14.2367 15.9704 15.9704 16.4378 16.4378 16.7276 16.7276 17.9638 17.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000 0.2482 ( 3000 PWs) bands (ev): -42.4429 -42.4429 -19.2141 -19.2141 -18.5926 -18.5926 -18.5184 -18.5184 5.8505 5.8505 6.0364 6.0364 7.3089 7.3089 8.1134 8.1134 8.7352 8.7352 11.9814 11.9814 13.0006 13.0006 13.3931 13.3931 16.1047 16.1047 17.0250 17.0250 17.1732 17.1732 18.3715 18.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5000-0.3723 ( 3016 PWs) bands (ev): -42.4428 -42.4428 -19.2154 -19.2154 -18.5944 -18.5944 -18.5186 -18.5186 5.8896 5.8896 6.0665 6.0665 7.3406 7.3406 8.2961 8.2961 8.7419 8.7419 12.1033 12.1033 12.6813 12.6813 13.0715 13.0715 16.1794 16.1794 16.7660 16.7660 17.1944 17.1944 18.9489 18.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 3024 PWs) bands (ev): -42.4394 -42.4394 -19.2169 -19.2169 -18.5877 -18.5877 -18.5364 -18.5364 5.6417 5.6417 5.8742 5.8742 7.1229 7.1229 7.6178 7.6178 9.0661 9.0661 12.5422 12.5422 14.3431 14.3431 15.2964 15.2964 15.7846 15.7846 15.8525 15.8525 16.0377 16.0377 17.7972 17.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1241 ( 2996 PWs) bands (ev): -42.4393 -42.4393 -19.2183 -19.2183 -18.5899 -18.5899 -18.5367 -18.5367 5.6843 5.6843 5.9205 5.9205 7.1621 7.1621 7.7712 7.7712 9.0742 9.0742 12.5250 12.5250 13.6710 13.6710 14.2812 14.2812 16.0639 16.0639 16.7661 16.7661 17.1962 17.1962 17.7980 17.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2482 ( 3008 PWs) bands (ev): -42.4391 -42.4391 -19.2211 -19.2211 -18.5941 -18.5941 -18.5372 -18.5372 5.7698 5.7698 6.0112 6.0112 7.2445 7.2445 8.1269 8.1269 9.0918 9.0918 12.4307 12.4307 13.0262 13.0262 13.4481 13.4481 16.1666 16.1666 16.5902 16.5902 17.8005 17.8005 18.4645 18.4645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.3723 ( 2992 PWs) bands (ev): -42.4389 -42.4389 -19.2225 -19.2225 -18.5963 -18.5963 -18.5375 -18.5375 5.8129 5.8129 6.0559 6.0559 7.2879 7.2879 8.3368 8.3368 9.1012 9.1012 12.3202 12.3202 12.8628 12.8628 13.1498 13.1498 15.9465 15.9465 16.2242 16.2242 17.8016 17.8016 19.8484 19.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.6369 ev ! total energy = -215.05778201 Ry Harris-Foulkes estimate = -215.05778201 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.73642738 Ry hartree contribution = 35.07931927 Ry xc contribution = -46.34805972 Ry ewald contribution = -167.05245676 Ry smearing contrib. (-TS) = -0.00015742 Ry convergence has been achieved in 10 iterations Writing output data file TiHg.save init_run : 0.87s CPU 0.93s WALL ( 1 calls) electrons : 38.01s CPU 38.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.74s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.64s CPU 34.39s WALL ( 11 calls) sum_band : 4.02s CPU 4.11s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.32s CPU 0.33s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 1380 calls) cegterg : 32.46s CPU 33.00s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.66s WALL ( 660 calls) addusdens : 0.15s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 20.04s CPU 20.28s WALL ( 3412 calls) s_psi : 0.45s CPU 0.48s WALL ( 3412 calls) g_psi : 0.04s CPU 0.05s WALL ( 2692 calls) cdiaghg : 10.31s CPU 10.36s WALL ( 3292 calls) cegterg:over : 0.76s CPU 0.88s WALL ( 2692 calls) cegterg:upda : 0.72s CPU 0.68s WALL ( 2692 calls) cegterg:last : 0.26s CPU 0.31s WALL ( 752 calls) cdiaghg:chol : 0.52s CPU 0.55s WALL ( 3292 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 3292 calls) cdiaghg:para : 0.70s CPU 0.64s WALL ( 6584 calls) Called by h_psi: h_psi:vloc : 18.28s CPU 18.51s WALL ( 3412 calls) h_psi:vnl : 1.72s CPU 1.75s WALL ( 3412 calls) add_vuspsi : 0.98s CPU 0.94s WALL ( 3412 calls) General routines calbec : 0.94s CPU 1.02s WALL ( 4072 calls) fft : 0.06s CPU 0.05s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 19.98s CPU 20.17s WALL ( 315608 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 7.86s CPU 7.98s WALL ( 316031 calls) PWSCF : 41.28s CPU 43.49s WALL This run was terminated on: 19:46:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=