Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:59:11 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 41 11 2609 1649 241 Max 58 42 12 2614 1662 246 Sum 2053 1507 421 93981 59633 8803 bravais-lattice index = 14 lattice parameter (alat) = 8.2643 a.u. unit-cell volume = 617.2900 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 8.264339 celldm(2)= 1.000000 celldm(3)= 1.262799 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 1.262799 ) 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 0.791892 ) PseudoPot. # 1 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 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6313996 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6313996 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1583783), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3167566), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1583783), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3167566), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1583783), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3167566), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1583783), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3167566), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1583783), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3167566), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1583783), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3167566), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1583783), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3167566), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1583783), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3167566), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 93981 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 59633 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 428, 84) NL pseudopotentials 0.67 Mb ( 214, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2611) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 428, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 69.77036, renormalised to 70.00000 Starting wfc are 72 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 15.4 secs total energy = -703.00174897 Ry Harris-Foulkes estimate = -703.63936826 Ry estimated scf accuracy < 0.85744690 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 3.6 total cpu time spent up to now is 22.8 secs total energy = -702.92985242 Ry Harris-Foulkes estimate = -704.08714932 Ry estimated scf accuracy < 2.99802391 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 5.6 total cpu time spent up to now is 31.2 secs total energy = -703.38770706 Ry Harris-Foulkes estimate = -703.57190032 Ry estimated scf accuracy < 0.64161947 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.2 secs total energy = -703.47783296 Ry Harris-Foulkes estimate = -703.48063299 Ry estimated scf accuracy < 0.00858741 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.5 total cpu time spent up to now is 47.2 secs total energy = -703.48439899 Ry Harris-Foulkes estimate = -703.48484564 Ry estimated scf accuracy < 0.00117620 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.4 secs total energy = -703.48447053 Ry Harris-Foulkes estimate = -703.48456293 Ry estimated scf accuracy < 0.00017555 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 4.2 total cpu time spent up to now is 59.8 secs total energy = -703.48452918 Ry Harris-Foulkes estimate = -703.48454380 Ry estimated scf accuracy < 0.00003257 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 2.1 total cpu time spent up to now is 65.3 secs total energy = -703.48453498 Ry Harris-Foulkes estimate = -703.48453616 Ry estimated scf accuracy < 0.00000569 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-09, avg # of iterations = 3.2 total cpu time spent up to now is 70.7 secs total energy = -703.48453563 Ry Harris-Foulkes estimate = -703.48453569 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 4.4 total cpu time spent up to now is 78.5 secs total energy = -703.48453575 Ry Harris-Foulkes estimate = -703.48453576 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 2.0 total cpu time spent up to now is 83.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7415 PWs) bands (ev): -41.6767 -41.6767 -41.6046 -41.6046 -18.4060 -18.4060 -18.3488 -18.3488 -17.8063 -17.8063 -17.7712 -17.7712 -17.7385 -17.7385 -17.3347 -17.3347 0.5220 0.5220 0.5559 0.5559 0.5610 0.5610 0.5809 0.5809 0.9668 0.9668 0.9943 0.9943 1.0025 1.0025 1.0159 1.0159 1.0250 1.0250 1.0543 1.0543 4.9787 4.9787 7.8757 7.8757 9.8869 9.8869 10.3539 10.3539 10.5331 10.5331 10.6867 10.6867 11.1842 11.1842 11.2111 11.2111 11.3988 11.3988 11.9582 11.9582 12.0875 12.0875 12.8367 12.8367 13.8117 13.8117 14.0681 14.0681 14.0980 14.0980 15.0366 15.0366 16.0649 16.0649 16.4043 16.4043 17.0999 17.0999 17.1487 17.1487 17.9051 17.9051 17.9701 17.9701 18.0019 18.0019 18.9883 18.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1584 ( 7482 PWs) bands (ev): -41.6699 -41.6699 -41.6115 -41.6115 -18.3930 -18.3930 -18.3490 -18.3490 -17.7999 -17.7999 -17.7450 -17.7450 -17.7387 -17.7387 -17.3834 -17.3834 0.5289 0.5289 0.5566 0.5566 0.5631 0.5631 0.5791 0.5791 0.9731 0.9731 0.9987 0.9987 1.0009 1.0009 1.0209 1.0209 1.0255 1.0255 1.0495 1.0495 5.2025 5.2025 7.5946 7.5946 9.9036 9.9036 10.2572 10.2572 10.4749 10.4749 10.5792 10.5792 10.7421 10.7421 11.2249 11.2249 11.5315 11.5315 11.8812 11.8812 12.1156 12.1156 12.5628 12.5628 14.0930 14.0930 14.5295 14.5295 15.1294 15.1294 15.1717 15.1717 16.1553 16.1553 16.4717 16.4717 16.8475 16.8475 16.9371 16.9371 17.5104 17.5104 17.6263 17.6263 17.9480 17.9480 18.5651 18.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3168 ( 7476 PWs) bands (ev): -41.6519 -41.6519 -41.6296 -41.6296 -18.3686 -18.3686 -18.3532 -18.3532 -17.7830 -17.7830 -17.7620 -17.7620 -17.6423 -17.6423 -17.5052 -17.5052 0.5435 0.5435 0.5542 0.5542 0.5683 0.5683 0.5744 0.5744 0.9850 0.9850 0.9932 0.9932 1.0173 1.0173 1.0264 1.0264 1.0270 1.0270 1.0359 1.0359 5.8446 5.8446 6.7702 6.7702 9.9644 9.9644 10.0881 10.0881 10.3421 10.3421 10.4242 10.4242 10.7221 10.7221 11.0358 11.0358 11.8169 11.8169 11.8452 11.8452 11.9638 11.9638 12.1622 12.1622 14.9682 14.9682 15.4128 15.4128 15.5992 15.5992 16.0913 16.0913 16.1081 16.1081 16.2512 16.2512 16.5281 16.5281 16.6738 16.6738 16.9719 16.9719 17.0093 17.0093 17.9294 17.9294 18.0965 18.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7425 PWs) bands (ev): -41.6766 -41.6766 -41.6045 -41.6045 -18.4062 -18.4062 -18.3495 -18.3495 -17.8075 -17.8075 -17.7711 -17.7711 -17.7392 -17.7392 -17.3349 -17.3349 0.5252 0.5252 0.5534 0.5534 0.5604 0.5604 0.5757 0.5757 0.9700 0.9700 0.9945 0.9945 1.0009 1.0009 1.0160 1.0160 1.0196 1.0196 1.0504 1.0504 5.2163 5.2163 7.8925 7.8925 10.0256 10.0256 10.2876 10.2876 10.6584 10.6584 10.7112 10.7112 11.0517 11.0517 11.1647 11.1647 11.4418 11.4418 12.1131 12.1131 12.2661 12.2661 12.9719 12.9719 13.1296 13.1296 13.9308 13.9308 14.5672 14.5672 14.9539 14.9539 15.6339 15.6339 16.0168 16.0168 16.7750 16.7750 17.0826 17.0826 17.7995 17.7995 17.9234 17.9234 18.2497 18.2497 18.8539 18.8539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7532 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1584 ( 7452 PWs) bands (ev): -41.6698 -41.6698 -41.6115 -41.6115 -18.3932 -18.3932 -18.3496 -18.3496 -17.8010 -17.8010 -17.7458 -17.7458 -17.7385 -17.7385 -17.3835 -17.3835 0.5317 0.5317 0.5545 0.5545 0.5622 0.5622 0.5745 0.5745 0.9758 0.9758 0.9965 0.9965 1.0024 1.0024 1.0199 1.0199 1.0205 1.0205 1.0462 1.0462 5.4357 5.4357 7.6839 7.6839 9.9404 9.9404 10.2022 10.2022 10.4209 10.4209 10.5979 10.5979 10.9132 10.9132 11.2011 11.2011 11.5495 11.5495 12.0431 12.0431 12.1867 12.1867 12.7189 12.7189 13.4666 13.4666 14.3132 14.3132 15.1110 15.1110 15.4373 15.4373 15.6537 15.6537 15.9713 15.9713 16.6317 16.6317 16.9348 16.9348 17.3813 17.3813 17.5313 17.5313 18.3141 18.3141 18.6671 18.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4168 0.4168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3168 ( 7466 PWs) bands (ev): -41.6519 -41.6519 -41.6296 -41.6296 -18.3690 -18.3690 -18.3537 -18.3537 -17.7840 -17.7840 -17.7629 -17.7629 -17.6422 -17.6422 -17.5052 -17.5052 0.5447 0.5447 0.5535 0.5535 0.5663 0.5663 0.5712 0.5712 0.9863 0.9863 0.9930 0.9930 1.0166 1.0166 1.0228 1.0228 1.0246 1.0246 1.0345 1.0345 6.0628 6.0628 6.9522 6.9522 9.8871 9.8871 10.0517 10.0517 10.3268 10.3268 10.4254 10.4254 10.8701 10.8701 11.0392 11.0392 11.7791 11.7791 11.9918 11.9918 12.0618 12.0618 12.3134 12.3134 14.2848 14.2848 15.0641 15.0641 15.1185 15.1185 15.6942 15.6942 15.8021 15.8021 16.2491 16.2491 16.5808 16.5808 16.7605 16.7605 16.9042 16.9042 16.9778 16.9778 18.2643 18.2643 18.3590 18.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7458 PWs) bands (ev): -41.6764 -41.6764 -41.6045 -41.6045 -18.4065 -18.4065 -18.3511 -18.3511 -17.8100 -17.8100 -17.7709 -17.7709 -17.7407 -17.7407 -17.3353 -17.3353 0.5325 0.5325 0.5506 0.5506 0.5556 0.5556 0.5642 0.5642 0.9767 0.9767 0.9904 0.9904 1.0013 1.0013 1.0082 1.0082 1.0159 1.0159 1.0424 1.0424 5.8789 5.8789 7.9011 7.9011 10.0349 10.0349 10.3125 10.3125 10.6785 10.6785 10.8520 10.8520 11.0183 11.0183 11.3224 11.3224 11.5750 11.5750 12.1816 12.1816 12.3503 12.3503 12.5507 12.5507 13.6596 13.6596 13.9574 13.9574 14.2150 14.2150 14.6696 14.6696 14.8057 14.8057 15.3660 15.3660 16.0662 16.0662 16.9603 16.9603 17.1563 17.1563 17.4513 17.4513 17.6312 17.6312 17.9272 17.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1584 ( 7449 PWs) bands (ev): -41.6696 -41.6696 -41.6114 -41.6114 -18.3937 -18.3937 -18.3512 -18.3512 -17.8034 -17.8034 -17.7475 -17.7475 -17.7382 -17.7382 -17.3838 -17.3838 0.5376 0.5376 0.5516 0.5516 0.5575 0.5575 0.5646 0.5646 0.9811 0.9811 0.9934 0.9934 1.0032 1.0032 1.0094 1.0094 1.0184 1.0184 1.0396 1.0396 6.0850 6.0850 7.8641 7.8641 9.8098 9.8098 10.0894 10.0894 10.5638 10.5638 10.7277 10.7277 11.1883 11.1883 11.2882 11.2882 11.6357 11.6357 12.1536 12.1536 12.2717 12.2717 12.6491 12.6491 13.1016 13.1016 14.1515 14.1515 14.2231 14.2231 14.8699 14.8699 15.1690 15.1690 15.6836 15.6836 16.2942 16.2942 16.8502 16.8502 17.0338 17.0338 17.1160 17.1160 17.7500 17.7500 18.2751 18.2751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0735 0.0735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3168 ( 7469 PWs) bands (ev): -41.6517 -41.6517 -41.6295 -41.6295 -18.3699 -18.3699 -18.3550 -18.3550 -17.7862 -17.7862 -17.7648 -17.7648 -17.6420 -17.6420 -17.5052 -17.5052 0.5468 0.5468 0.5516 0.5516 0.5616 0.5616 0.5648 0.5648 0.9887 0.9887 0.9931 0.9931 1.0110 1.0110 1.0149 1.0149 1.0221 1.0221 1.0318 1.0318 6.6666 6.6666 7.4334 7.4334 9.5833 9.5833 9.8650 9.8650 10.5209 10.5209 10.5785 10.5785 11.1067 11.1067 11.1328 11.1328 11.8356 11.8356 12.0360 12.0360 12.3092 12.3092 12.5624 12.5624 13.1466 13.1466 13.7176 13.7176 14.6692 14.6692 14.9042 14.9042 15.6228 15.6228 16.2202 16.2202 16.5203 16.5203 16.6744 16.6744 16.7355 16.7355 16.8748 16.8748 17.8766 17.8766 17.9637 17.9637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8741 0.8741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7488 PWs) bands (ev): -41.6762 -41.6762 -41.6045 -41.6045 -18.4068 -18.4068 -18.3524 -18.3524 -17.8120 -17.8120 -17.7707 -17.7707 -17.7419 -17.7419 -17.3356 -17.3356 0.5397 0.5397 0.5473 0.5473 0.5504 0.5504 0.5555 0.5555 0.9819 0.9819 0.9869 0.9869 0.9940 0.9940 1.0029 1.0029 1.0208 1.0208 1.0354 1.0354 6.7375 6.7375 7.7497 7.7497 9.4868 9.4868 10.4520 10.4520 10.7855 10.7855 11.0351 11.0351 11.1618 11.1618 11.5832 11.5832 11.8571 11.8571 12.0042 12.0042 12.3598 12.3598 12.4946 12.4946 13.5303 13.5303 13.7183 13.7183 13.9987 13.9987 14.4094 14.4094 14.7067 14.7067 15.1328 15.1328 15.3865 15.3865 16.5212 16.5212 16.6816 16.6816 16.8664 16.8664 17.4319 17.4319 17.9343 17.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1584 ( 7462 PWs) bands (ev): -41.6694 -41.6694 -41.6114 -41.6114 -18.3942 -18.3942 -18.3524 -18.3524 -17.8054 -17.8054 -17.7488 -17.7488 -17.7380 -17.7380 -17.3840 -17.3840 0.5427 0.5427 0.5497 0.5497 0.5519 0.5519 0.5573 0.5573 0.9839 0.9839 0.9945 0.9945 0.9961 0.9961 1.0027 1.0027 1.0201 1.0201 1.0348 1.0348 6.9207 6.9207 7.8626 7.8626 9.3896 9.3896 10.1943 10.1943 10.7403 10.7403 10.9471 10.9471 11.2372 11.2372 11.4896 11.4896 11.7751 11.7751 12.0169 12.0169 12.1198 12.1198 12.5633 12.5633 13.2253 13.2253 13.5454 13.5454 13.8896 13.8896 14.1181 14.1181 15.0454 15.0454 15.7701 15.7701 16.0313 16.0313 16.4926 16.4926 16.6796 16.6796 16.7715 16.7715 17.3235 17.3235 17.8688 17.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3168 ( 7468 PWs) bands (ev): -41.6516 -41.6516 -41.6294 -41.6294 -18.3706 -18.3706 -18.3560 -18.3560 -17.7879 -17.7879 -17.7663 -17.7663 -17.6418 -17.6418 -17.5052 -17.5052 0.5471 0.5471 0.5497 0.5497 0.5582 0.5582 0.5606 0.5606 0.9903 0.9903 0.9955 0.9955 1.0023 1.0023 1.0077 1.0077 1.0221 1.0221 1.0309 1.0309 7.4156 7.4156 7.9087 7.9087 9.2530 9.2530 9.6692 9.6692 10.6934 10.6934 10.7770 10.7770 11.2293 11.2293 11.2929 11.2929 11.7476 11.7476 11.8635 11.8635 12.2393 12.2393 12.4566 12.4566 12.9615 12.9615 13.0743 13.0743 14.1308 14.1308 14.2408 14.2408 15.6454 15.6454 16.2121 16.2121 16.4564 16.4564 16.5436 16.5436 16.5908 16.5908 16.6963 16.6963 17.1131 17.1131 17.3494 17.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5673 0.5673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7468 PWs) bands (ev): -41.6765 -41.6765 -41.6045 -41.6045 -18.4064 -18.4064 -18.3506 -18.3506 -17.8093 -17.8093 -17.7709 -17.7709 -17.7403 -17.7403 -17.3352 -17.3352 0.5303 0.5303 0.5509 0.5509 0.5578 0.5578 0.5673 0.5673 0.9745 0.9745 0.9918 0.9918 1.0027 1.0027 1.0092 1.0092 1.0166 1.0166 1.0446 1.0446 5.6674 5.6674 7.9124 7.9124 10.1483 10.1483 10.2223 10.2223 10.7181 10.7181 10.8057 10.8057 10.9708 10.9708 11.2882 11.2882 11.5143 11.5143 12.2763 12.2763 12.3287 12.3287 12.5445 12.5445 13.4971 13.4971 13.7944 13.7944 14.4398 14.4398 14.6466 14.6466 15.2168 15.2168 15.5102 15.5102 16.2694 16.2694 16.9956 16.9956 17.3417 17.3417 17.6717 17.6717 17.7391 17.7391 17.9323 17.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1584 ( 7438 PWs) bands (ev): -41.6697 -41.6697 -41.6114 -41.6114 -18.3936 -18.3936 -18.3507 -18.3507 -17.8027 -17.8027 -17.7470 -17.7470 -17.7383 -17.7383 -17.3837 -17.3837 0.5359 0.5359 0.5520 0.5520 0.5594 0.5594 0.5672 0.5672 0.9797 0.9797 0.9936 0.9936 1.0047 1.0047 1.0112 1.0112 1.0192 1.0192 1.0412 1.0412 5.8781 5.8781 7.8250 7.8250 9.8851 9.8851 10.1130 10.1130 10.4864 10.4864 10.7060 10.7060 11.0862 11.0862 11.2942 11.2942 11.5816 11.5816 12.1958 12.1958 12.2552 12.2552 12.7877 12.7877 12.9948 12.9948 14.0840 14.0840 14.4713 14.4713 15.1976 15.1976 15.3694 15.3694 15.7542 15.7542 16.2200 16.2200 16.8789 16.8789 17.1135 17.1135 17.3414 17.3414 18.0171 18.0171 18.2317 18.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3168 ( 7463 PWs) bands (ev): -41.6518 -41.6518 -41.6295 -41.6295 -18.3696 -18.3696 -18.3547 -18.3547 -17.7856 -17.7856 -17.7643 -17.7643 -17.6421 -17.6421 -17.5052 -17.5052 0.5462 0.5462 0.5522 0.5522 0.5629 0.5629 0.5665 0.5665 0.9883 0.9883 0.9926 0.9926 1.0144 1.0144 1.0162 1.0162 1.0225 1.0225 1.0320 1.0320 6.4759 6.4759 7.2882 7.2882 9.6773 9.6773 9.9417 9.9417 10.4054 10.4054 10.5811 10.5811 11.0033 11.0033 11.1288 11.1288 11.7992 11.7992 12.0271 12.0271 12.2722 12.2722 12.5238 12.5238 13.3995 13.3995 14.0350 14.0350 14.7394 14.7394 15.2643 15.2643 15.6815 15.6815 16.2084 16.2084 16.3471 16.3471 16.6900 16.6900 16.8997 16.8997 16.9653 16.9653 18.3257 18.3257 18.4580 18.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0849 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7466 PWs) bands (ev): -41.6763 -41.6763 -41.6045 -41.6045 -18.4067 -18.4067 -18.3521 -18.3521 -17.8116 -17.8116 -17.7707 -17.7707 -17.7417 -17.7417 -17.3356 -17.3356 0.5364 0.5364 0.5486 0.5486 0.5520 0.5520 0.5580 0.5580 0.9782 0.9782 0.9886 0.9886 0.9960 0.9960 1.0058 1.0058 1.0180 1.0180 1.0377 1.0377 6.4483 6.4483 7.8597 7.8597 9.8859 9.8859 10.3636 10.3636 10.6851 10.6851 10.9684 10.9684 11.0008 11.0008 11.5402 11.5402 11.7115 11.7115 12.1465 12.1465 12.3579 12.3579 12.5518 12.5518 13.2572 13.2572 13.7940 13.7940 14.1420 14.1420 14.4104 14.4104 14.8050 14.8050 15.1734 15.1734 15.5607 15.5607 16.5027 16.5027 16.9182 16.9182 16.9913 16.9913 17.5569 17.5569 17.9365 17.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1584 ( 7449 PWs) bands (ev): -41.6695 -41.6695 -41.6114 -41.6114 -18.3941 -18.3941 -18.3521 -18.3521 -17.8049 -17.8049 -17.7485 -17.7485 -17.7381 -17.7381 -17.3839 -17.3839 0.5405 0.5405 0.5494 0.5494 0.5545 0.5545 0.5594 0.5594 0.9830 0.9830 0.9909 0.9909 0.9998 0.9998 1.0062 1.0062 1.0192 1.0192 1.0355 1.0355 6.6428 6.6428 7.9294 7.9294 9.7160 9.7160 10.0798 10.0798 10.6391 10.6391 10.8759 10.8759 11.1633 11.1633 11.4876 11.4876 11.6640 11.6640 12.0884 12.0884 12.2597 12.2597 12.5545 12.5545 13.1518 13.1518 13.4379 13.4379 13.8303 13.8303 14.6324 14.6324 15.1484 15.1484 15.7291 15.7291 15.8565 15.8565 16.6466 16.6466 16.7143 16.7143 16.9902 16.9902 17.5291 17.5291 18.0079 18.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3168 ( 7448 PWs) bands (ev): -41.6516 -41.6516 -41.6294 -41.6294 -18.3704 -18.3704 -18.3558 -18.3558 -17.7875 -17.7875 -17.7659 -17.7659 -17.6419 -17.6419 -17.5052 -17.5052 0.5463 0.5463 0.5508 0.5508 0.5585 0.5585 0.5621 0.5621 0.9897 0.9897 0.9930 0.9930 1.0067 1.0067 1.0110 1.0110 1.0205 1.0205 1.0302 1.0302 7.1808 7.1808 7.8027 7.8027 9.4275 9.4275 9.7529 9.7529 10.5665 10.5665 10.7550 10.7550 11.1631 11.1631 11.3111 11.3111 11.6906 11.6906 12.0244 12.0244 12.3198 12.3198 12.5405 12.5405 12.8161 12.8161 13.0758 13.0758 14.2323 14.2323 14.5622 14.5622 15.6707 15.6707 16.1106 16.1106 16.2283 16.2283 16.4217 16.4217 16.8207 16.8207 16.9090 16.9090 17.4905 17.4905 17.6473 17.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1699 0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7468 PWs) bands (ev): -41.6762 -41.6762 -41.6045 -41.6045 -18.4068 -18.4068 -18.3527 -18.3527 -17.8125 -17.8125 -17.7706 -17.7706 -17.7423 -17.7423 -17.3357 -17.3357 0.5394 0.5394 0.5456 0.5456 0.5499 0.5499 0.5549 0.5549 0.9788 0.9788 0.9890 0.9890 0.9892 0.9892 1.0053 1.0053 1.0214 1.0214 1.0339 1.0339 7.0653 7.0653 7.6514 7.6514 9.5740 9.5740 10.5099 10.5099 10.7508 10.7508 11.0739 11.0739 11.2076 11.2076 11.4217 11.4217 11.8080 11.8080 11.8988 11.8988 12.4775 12.4775 12.5474 12.5474 13.1123 13.1123 13.6848 13.6848 13.9093 13.9093 14.6005 14.6005 14.8712 14.8712 14.9600 14.9600 15.0990 15.0990 16.3328 16.3328 16.5525 16.5525 17.1635 17.1635 17.4397 17.4397 17.9536 17.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5774 0.1584 ( 7475 PWs) bands (ev): -41.6694 -41.6694 -41.6114 -41.6114 -18.3943 -18.3943 -18.3527 -18.3527 -17.8059 -17.8059 -17.7491 -17.7491 -17.7380 -17.7380 -17.3840 -17.3840 0.5421 0.5421 0.5477 0.5477 0.5524 0.5524 0.5566 0.5566 0.9837 0.9837 0.9891 0.9891 0.9963 0.9963 1.0052 1.0052 1.0204 1.0204 1.0331 1.0331 7.2396 7.2396 7.7997 7.7997 9.4832 9.4832 10.2786 10.2786 10.7235 10.7235 10.9729 10.9729 11.2094 11.2094 11.3386 11.3386 11.6557 11.6557 11.9678 11.9678 12.2287 12.2287 12.6251 12.6251 13.0184 13.0184 13.3496 13.3496 13.7502 13.7502 14.2095 14.2095 15.1141 15.1141 15.6598 15.6598 15.7765 15.7765 16.3605 16.3605 16.5659 16.5659 17.0446 17.0446 17.3057 17.3057 17.8490 17.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3137 0.3137 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3168 ( 7476 PWs) bands (ev): -41.6515 -41.6515 -41.6294 -41.6294 -18.3708 -18.3708 -18.3563 -18.3563 -17.7884 -17.7884 -17.7667 -17.7667 -17.6418 -17.6418 -17.5052 -17.5052 0.5449 0.5449 0.5506 0.5506 0.5572 0.5572 0.5604 0.5604 0.9893 0.9893 0.9945 0.9945 1.0033 1.0033 1.0072 1.0072 1.0198 1.0198 1.0302 1.0302 7.6956 7.6956 8.0263 8.0263 9.2797 9.2797 9.6762 9.6762 10.6706 10.6706 10.8315 10.8315 11.1350 11.1350 11.2493 11.2493 11.5049 11.5049 11.9687 11.9687 12.1861 12.1861 12.5601 12.5601 12.8072 12.8072 12.9838 12.9838 13.9596 13.9596 14.1452 14.1452 15.7985 15.7985 16.0140 16.0140 16.1825 16.1825 16.4184 16.4184 16.6911 16.6911 16.9204 16.9204 16.9648 16.9648 17.3188 17.3188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7460 PWs) bands (ev): -41.6762 -41.6762 -41.6045 -41.6045 -18.4069 -18.4069 -18.3528 -18.3528 -17.8128 -17.8128 -17.7706 -17.7706 -17.7425 -17.7425 -17.3358 -17.3358 0.5376 0.5376 0.5443 0.5443 0.5506 0.5506 0.5556 0.5556 0.9763 0.9763 0.9863 0.9863 0.9903 0.9903 1.0085 1.0085 1.0201 1.0201 1.0340 1.0340 7.1391 7.1391 7.6761 7.6761 10.1588 10.1588 10.2550 10.2550 10.6564 10.6564 10.9113 10.9113 11.1146 11.1146 11.3321 11.3321 11.8287 11.8287 11.9085 11.9085 12.4999 12.4999 12.6228 12.6228 12.7287 12.7287 13.7111 13.7111 13.9776 13.9776 14.5242 14.5242 14.8337 14.8337 15.0708 15.0708 15.1634 15.1634 16.1867 16.1867 16.4666 16.4666 17.3983 17.3983 17.5682 17.5682 18.0116 18.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949 0.1584 ( 7462 PWs) bands (ev): -41.6694 -41.6694 -41.6114 -41.6114 -18.3943 -18.3943 -18.3528 -18.3528 -17.8061 -17.8061 -17.7492 -17.7492 -17.7380 -17.7380 -17.3841 -17.3841 0.5408 0.5408 0.5458 0.5458 0.5539 0.5539 0.5568 0.5568 0.9827 0.9827 0.9866 0.9866 0.9954 0.9954 1.0086 1.0086 1.0202 1.0202 1.0320 1.0320 7.3190 7.3190 7.8246 7.8246 9.9832 9.9832 10.1111 10.1111 10.6247 10.6247 10.8225 10.8225 11.0805 11.0805 11.2726 11.2726 11.6421 11.6421 11.9909 11.9909 12.3468 12.3468 12.5910 12.5910 12.8972 12.8972 13.1941 13.1941 13.5157 13.5157 14.7223 14.7223 15.1837 15.1837 15.4670 15.4670 15.5266 15.5266 16.3629 16.3629 16.4550 16.4550 17.2590 17.2590 17.4699 17.4699 17.9048 17.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3168 ( 7450 PWs) bands (ev): -41.6515 -41.6515 -41.6294 -41.6294 -18.3709 -18.3709 -18.3564 -18.3564 -17.7886 -17.7886 -17.7668 -17.7668 -17.6418 -17.6418 -17.5052 -17.5052 0.5433 0.5433 0.5510 0.5510 0.5571 0.5571 0.5605 0.5605 0.9872 0.9872 0.9950 0.9950 1.0036 1.0036 1.0095 1.0095 1.0175 1.0175 1.0291 1.0291 7.7868 7.7868 8.0811 8.0811 9.4804 9.4804 9.7007 9.7007 10.5711 10.5711 10.8006 10.8006 11.0355 11.0355 11.1310 11.1310 11.5076 11.5076 11.9594 11.9594 12.3066 12.3066 12.5607 12.5607 12.7190 12.7190 12.8767 12.8767 13.7648 13.7648 14.3150 14.3150 15.7425 15.7425 15.9921 15.9921 16.0893 16.0893 16.3330 16.3330 16.6201 16.6201 17.0049 17.0049 17.2362 17.2362 17.3420 17.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6491 ev ! total energy = -703.48453575 Ry Harris-Foulkes estimate = -703.48453576 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.74024622 Ry hartree contribution = 166.30093869 Ry xc contribution = -163.41078116 Ry ewald contribution = -505.63402139 Ry smearing contrib. (-TS) = -0.00042567 Ry convergence has been achieved in 11 iterations Writing output data file TiGaPt.save init_run : 1.79s CPU 1.86s WALL ( 1 calls) electrons : 78.38s CPU 79.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.48s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.03s CPU 68.94s WALL ( 11 calls) sum_band : 8.98s CPU 9.09s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.31s CPU 1.32s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.26s WALL ( 552 calls) cegterg : 64.64s CPU 65.44s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.28s WALL ( 264 calls) addusdens : 0.80s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 37.21s CPU 37.68s WALL ( 1320 calls) s_psi : 2.72s CPU 2.73s WALL ( 1320 calls) g_psi : 0.12s CPU 0.12s WALL ( 1032 calls) cdiaghg : 16.71s CPU 16.88s WALL ( 1296 calls) cegterg:over : 3.00s CPU 3.07s WALL ( 1032 calls) cegterg:upda : 2.74s CPU 2.76s WALL ( 1032 calls) cegterg:last : 1.08s CPU 1.09s WALL ( 288 calls) cdiaghg:chol : 0.98s CPU 1.01s WALL ( 1296 calls) cdiaghg:inve : 0.68s CPU 0.69s WALL ( 1296 calls) cdiaghg:para : 1.36s CPU 1.28s WALL ( 2592 calls) Called by h_psi: h_psi:vloc : 30.11s CPU 30.65s WALL ( 1320 calls) h_psi:vnl : 6.96s CPU 6.87s WALL ( 1320 calls) add_vuspsi : 3.81s CPU 3.75s WALL ( 1320 calls) General routines calbec : 4.20s CPU 4.16s WALL ( 1584 calls) fft : 0.10s CPU 0.12s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 33.03s CPU 33.66s WALL ( 309724 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 11.61s CPU 11.72s WALL ( 310172 calls) PWSCF : 1m24.43s CPU 1m27.28s WALL This run was terminated on: 19: 0:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=