Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40:35 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 55 41 11 2576 1629 241 Max 56 42 12 2579 1652 246 Sum 1993 1483 421 92781 58937 8767 bravais-lattice index = 14 lattice parameter (alat) = 8.1787 a.u. unit-cell volume = 610.4139 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 8.178734 celldm(2)= 1.000000 celldm(3)= 1.288355 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 1.288355 ) 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 0.776184 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Mn 15.00 54.93800 Mn( 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 ) ( -0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( -0.6441774 ) 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 ) ( -0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( -0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( 0.6441774 ) 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 ) ( -0.6441774 ) 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 ) ( -0.6441774 ) 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 0.1552367), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3104735), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1552367), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3104735), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1552367), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3104735), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1552367), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3104735), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1552367), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3104735), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1552367), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3104735), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1552367), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3104735), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1552367), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3104735), 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: 92781 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 58937 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 420, 92) NL pseudopotentials 0.65 Mb ( 210, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.01 Mb ( 1255) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 420, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.57 Mb ( 204, 2, 92) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 75.99319, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -881.71231885 Ry Harris-Foulkes estimate = -882.35378283 Ry estimated scf accuracy < 0.86678629 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.6 secs total energy = -881.68985906 Ry Harris-Foulkes estimate = -882.37543826 Ry estimated scf accuracy < 1.53125829 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.7 total cpu time spent up to now is 26.5 secs total energy = -881.85953725 Ry Harris-Foulkes estimate = -882.34228446 Ry estimated scf accuracy < 2.72646332 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.1 total cpu time spent up to now is 32.0 secs total energy = -882.07495509 Ry Harris-Foulkes estimate = -882.09053050 Ry estimated scf accuracy < 0.04225545 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39.0 secs total energy = -882.08600810 Ry Harris-Foulkes estimate = -882.08756739 Ry estimated scf accuracy < 0.00763441 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.4 total cpu time spent up to now is 44.5 secs total energy = -882.08675538 Ry Harris-Foulkes estimate = -882.08682678 Ry estimated scf accuracy < 0.00016642 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 4.7 total cpu time spent up to now is 53.6 secs total energy = -882.08682449 Ry Harris-Foulkes estimate = -882.08685796 Ry estimated scf accuracy < 0.00009119 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.5 total cpu time spent up to now is 58.7 secs total energy = -882.08683998 Ry Harris-Foulkes estimate = -882.08684214 Ry estimated scf accuracy < 0.00000507 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-09, avg # of iterations = 2.4 total cpu time spent up to now is 65.1 secs total energy = -882.08684100 Ry Harris-Foulkes estimate = -882.08684117 Ry estimated scf accuracy < 0.00000080 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -882.08684110 Ry Harris-Foulkes estimate = -882.08684112 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7343 PWs) bands (ev): -63.8148 -63.8148 -63.7996 -63.7996 -33.5911 -33.5911 -33.5562 -33.5562 -32.4227 -32.4227 -32.3576 -32.3576 -32.3444 -32.3444 -32.3414 -32.3414 -0.0636 -0.0636 -0.0351 -0.0351 -0.0261 -0.0261 -0.0127 -0.0127 0.3810 0.3810 0.4118 0.4118 0.4119 0.4119 0.4271 0.4271 0.4299 0.4299 0.4639 0.4639 4.4352 4.4352 7.3083 7.3083 9.5181 9.5181 9.8404 9.8404 10.1575 10.1575 10.3123 10.3123 10.5337 10.5337 10.6522 10.6522 11.0039 11.0039 11.4637 11.4637 11.6376 11.6376 12.3920 12.3920 12.9732 12.9732 13.1258 13.1258 13.6124 13.6124 13.6505 13.6505 14.4439 14.4439 14.7294 14.7294 14.8147 14.8147 14.8348 14.8348 15.4150 15.4150 15.4792 15.4792 16.3410 16.3410 17.8457 17.8457 18.7720 18.7720 19.2598 19.2598 19.4765 19.4767 19.5002 19.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8604 0.8604 0.0116 0.0116 0.0027 0.0027 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 0.1552 ( 7380 PWs) bands (ev): -63.8163 -63.8163 -63.8031 -63.8031 -33.5875 -33.5875 -33.5593 -33.5593 -32.4154 -32.4154 -32.3564 -32.3564 -32.3496 -32.3496 -32.3458 -32.3458 -0.0578 -0.0578 -0.0346 -0.0346 -0.0247 -0.0247 -0.0139 -0.0139 0.3858 0.3858 0.4080 0.4080 0.4177 0.4177 0.4313 0.4313 0.4313 0.4313 0.4597 0.4597 4.6476 4.6476 6.9892 6.9892 9.5210 9.5210 9.7643 9.7643 10.0597 10.0597 10.1792 10.1792 10.2621 10.2621 10.7311 10.7311 11.1227 11.1227 11.4122 11.4122 11.6532 11.6532 12.0964 12.0964 13.2290 13.2290 13.5353 13.5353 13.7052 13.7052 14.2460 14.2460 14.4766 14.4766 14.7357 14.7357 14.7678 14.7678 14.7723 14.7723 15.2359 15.2359 15.3330 15.3330 16.5505 16.5505 17.7826 17.7826 18.1660 18.1660 19.2458 19.2458 19.2622 19.2622 19.5619 19.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7955 0.7955 0.2679 0.2679 0.2094 0.2094 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 0.3105 ( 7386 PWs) bands (ev): -63.8123 -63.8123 -63.8080 -63.8080 -33.5784 -33.5784 -33.5676 -33.5676 -32.3957 -32.3957 -32.3705 -32.3705 -32.3531 -32.3531 -32.3491 -32.3491 -0.0456 -0.0456 -0.0367 -0.0367 -0.0212 -0.0212 -0.0170 -0.0170 0.3949 0.3949 0.4021 0.4021 0.4319 0.4319 0.4346 0.4346 0.4356 0.4356 0.4480 0.4480 5.2589 5.2589 6.1513 6.1513 9.5483 9.5483 9.6328 9.6328 9.9436 9.9436 10.0198 10.0198 10.3051 10.3051 10.5963 10.5963 11.3889 11.3889 11.3951 11.3951 11.5140 11.5140 11.7142 11.7142 13.9002 13.9002 13.9562 13.9562 14.1870 14.1870 14.4370 14.4370 14.5370 14.5370 14.6100 14.6100 14.6693 14.6693 14.7611 14.7611 14.8662 14.8662 14.9626 14.9626 17.5555 17.5555 17.6898 17.6898 18.1942 18.1942 19.1620 19.1620 19.3557 19.3557 19.7786 19.7786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.3761 0.3761 0.0003 0.0003 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 ( 7348 PWs) bands (ev): -63.8162 -63.8162 -63.7989 -63.7989 -33.5911 -33.5911 -33.5563 -33.5563 -32.4226 -32.4226 -32.3578 -32.3578 -32.3445 -32.3445 -32.3414 -32.3414 -0.0610 -0.0610 -0.0360 -0.0360 -0.0285 -0.0285 -0.0176 -0.0176 0.3837 0.3837 0.4072 0.4072 0.4150 0.4150 0.4248 0.4248 0.4260 0.4260 0.4606 0.4606 4.6732 4.6732 7.3884 7.3884 9.6188 9.6188 9.7663 9.7663 10.2438 10.2438 10.3052 10.3052 10.4442 10.4442 10.6440 10.6440 11.0309 11.0309 11.6350 11.6350 11.7905 11.7905 12.4468 12.4468 12.5915 12.5915 13.0667 13.0667 13.5831 13.5831 13.9143 13.9143 14.2461 14.2461 14.5408 14.5408 14.7474 14.7474 14.8086 14.8086 15.3007 15.3007 15.4101 15.4101 16.2600 16.2600 16.8865 16.8865 17.5487 17.5487 18.4035 18.4035 18.8390 18.8390 19.2107 19.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6220 0.6220 0.0180 0.0180 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 0.1552 ( 7385 PWs) bands (ev): -63.8159 -63.8159 -63.8041 -63.8041 -33.5876 -33.5876 -33.5594 -33.5594 -32.4154 -32.4154 -32.3565 -32.3565 -32.3496 -32.3496 -32.3458 -32.3458 -0.0555 -0.0555 -0.0353 -0.0353 -0.0272 -0.0272 -0.0183 -0.0183 0.3882 0.3882 0.4065 0.4065 0.4179 0.4179 0.4264 0.4264 0.4297 0.4297 0.4567 0.4567 4.8827 4.8827 7.1268 7.1268 9.5146 9.5146 9.7080 9.7080 9.9824 9.9824 10.1890 10.1890 10.4494 10.4494 10.7065 10.7065 11.1261 11.1261 11.5893 11.5893 11.7256 11.7256 12.2399 12.2399 12.7849 12.7849 13.3951 13.3951 13.6582 13.6582 14.2064 14.2064 14.4433 14.4433 14.5418 14.5418 14.7461 14.7461 14.7937 14.7937 15.1189 15.1189 15.2696 15.2696 16.5207 16.5207 16.9634 16.9634 17.6795 17.6795 17.9644 17.9644 18.4469 18.4469 19.6144 19.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6433 0.6433 0.0519 0.0519 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 0.3105 ( 7410 PWs) bands (ev): -63.8139 -63.8139 -63.8093 -63.8093 -33.5784 -33.5784 -33.5676 -33.5676 -32.3958 -32.3958 -32.3706 -32.3706 -32.3532 -32.3532 -32.3492 -32.3492 -0.0444 -0.0444 -0.0367 -0.0367 -0.0240 -0.0240 -0.0206 -0.0206 0.3964 0.3964 0.4024 0.4024 0.4295 0.4295 0.4309 0.4309 0.4337 0.4337 0.4461 0.4461 5.4844 5.4844 6.3527 6.3527 9.4729 9.4729 9.5974 9.5974 9.9163 9.9163 10.0172 10.0172 10.4359 10.4359 10.5867 10.5867 11.3353 11.3353 11.5392 11.5392 11.6226 11.6226 11.8598 11.8598 13.4444 13.4444 13.8800 13.8800 13.9633 13.9633 14.1620 14.1620 14.3539 14.3539 14.4814 14.4814 14.7051 14.7051 14.7739 14.7739 14.8428 14.8428 14.9590 14.9590 17.1065 17.1065 17.2923 17.2923 18.0106 18.0106 18.3136 18.3136 18.7734 18.7734 18.9910 18.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9735 0.9735 0.1904 0.1904 0.0015 0.0015 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 ( 7376 PWs) bands (ev): -63.8164 -63.8164 -63.8024 -63.8024 -33.5912 -33.5912 -33.5564 -33.5564 -32.4227 -32.4227 -32.3580 -32.3580 -32.3448 -32.3448 -32.3416 -32.3416 -0.0551 -0.0551 -0.0383 -0.0383 -0.0346 -0.0346 -0.0283 -0.0283 0.3894 0.3894 0.4023 0.4023 0.4111 0.4111 0.4147 0.4147 0.4274 0.4274 0.4535 0.4535 5.3464 5.3464 7.5253 7.5253 9.4369 9.4369 9.8330 9.8330 10.1799 10.1799 10.4443 10.4443 10.5358 10.5358 10.8385 10.8385 11.1381 11.1381 11.7275 11.7275 11.8879 11.8879 12.0712 12.0712 13.0169 13.0169 13.1479 13.1479 13.2930 13.2930 13.6980 13.6980 13.9689 13.9689 14.1191 14.1191 14.5166 14.5166 14.7483 14.7483 15.0677 15.0677 15.3406 15.3406 15.3475 15.3475 15.9135 15.9135 16.0608 16.0608 17.6463 17.6463 18.6153 18.6153 18.8059 18.8059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6063 0.6063 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 0.1552 ( 7380 PWs) bands (ev): -63.8151 -63.8151 -63.8041 -63.8041 -33.5876 -33.5876 -33.5594 -33.5594 -32.4154 -32.4154 -32.3568 -32.3568 -32.3497 -32.3497 -32.3460 -32.3460 -0.0507 -0.0507 -0.0378 -0.0378 -0.0329 -0.0329 -0.0278 -0.0278 0.3929 0.3929 0.4039 0.4039 0.4133 0.4133 0.4168 0.4168 0.4290 0.4290 0.4506 0.4506 5.5469 5.5469 7.4325 7.4325 9.2817 9.2817 9.5579 9.5579 10.1336 10.1336 10.3092 10.3092 10.7277 10.7277 10.8107 10.8107 11.1879 11.1879 11.7106 11.7106 11.8213 11.8213 12.1209 12.1209 12.6212 12.6212 13.3000 13.3000 13.3157 13.3157 13.6911 13.6911 13.8953 13.8953 14.5166 14.5166 14.6339 14.6339 14.7245 14.7245 14.9533 14.9533 15.1231 15.1231 15.5266 15.5266 16.1352 16.1352 16.4169 16.4169 17.3636 17.3636 18.6842 18.6842 19.3287 19.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8984 0.8984 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 0.3105 ( 7376 PWs) bands (ev): -63.8109 -63.8109 -63.8077 -63.8077 -33.5784 -33.5784 -33.5677 -33.5677 -32.3957 -32.3957 -32.3706 -32.3706 -32.3534 -32.3534 -32.3493 -32.3493 -0.0426 -0.0426 -0.0382 -0.0382 -0.0298 -0.0298 -0.0275 -0.0275 0.3989 0.3989 0.4027 0.4027 0.4196 0.4196 0.4235 0.4235 0.4327 0.4327 0.4426 0.4426 6.1168 6.1168 6.8979 6.8979 9.1499 9.1499 9.3880 9.3880 10.0891 10.0891 10.1475 10.1475 10.6715 10.6715 10.6846 10.6846 11.3769 11.3769 11.5714 11.5714 11.8682 11.8682 12.0883 12.0883 12.5857 12.5857 13.0785 13.0785 13.6543 13.6543 13.7878 13.7878 13.9341 13.9341 14.4001 14.4001 14.6589 14.6589 14.7257 14.7257 14.8248 14.8248 14.8528 14.8528 15.8124 15.8124 16.1074 16.1074 17.1955 17.1955 18.2588 18.2588 18.4839 18.4839 18.9107 18.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8902 0.8902 0.0056 0.0056 0.0007 0.0007 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 ( 7368 PWs) bands (ev): -63.8159 -63.8159 -63.8016 -63.8016 -33.5912 -33.5912 -33.5565 -33.5565 -32.4227 -32.4227 -32.3583 -32.3583 -32.3448 -32.3448 -32.3417 -32.3417 -0.0497 -0.0497 -0.0437 -0.0437 -0.0381 -0.0381 -0.0360 -0.0360 0.3937 0.3937 0.3992 0.3992 0.4023 0.4023 0.4081 0.4081 0.4324 0.4324 0.4476 0.4476 6.2451 6.2451 7.4371 7.4371 8.8421 8.8421 9.9536 9.9536 10.3251 10.3251 10.6218 10.6218 10.7014 10.7014 11.1288 11.1288 11.4188 11.4188 11.5285 11.5285 11.8891 11.8891 12.0328 12.0328 12.7951 12.7951 12.8599 12.8599 13.3463 13.3463 13.6469 13.6469 13.7439 13.7439 13.8011 13.8011 14.5244 14.5244 14.6777 14.6777 14.7774 14.7774 14.8513 14.8513 14.9843 14.9843 15.3482 15.3482 15.6605 15.6605 16.8252 16.8252 18.3029 18.3029 18.8414 18.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.1532 0.1532 0.0008 0.0008 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 0.1552 ( 7383 PWs) bands (ev): -63.8156 -63.8156 -63.8036 -63.8036 -33.5876 -33.5876 -33.5596 -33.5596 -32.4154 -32.4154 -32.3570 -32.3570 -32.3498 -32.3498 -32.3461 -32.3461 -0.0473 -0.0473 -0.0422 -0.0422 -0.0372 -0.0372 -0.0336 -0.0336 0.3954 0.3954 0.4039 0.4039 0.4044 0.4044 0.4101 0.4101 0.4315 0.4315 0.4462 0.4462 6.4277 6.4277 7.5304 7.5304 8.7707 8.7707 9.6738 9.6738 10.2872 10.2872 10.4854 10.4854 10.8208 10.8208 11.0561 11.0561 11.3014 11.3014 11.5444 11.5444 11.6722 11.6722 12.0774 12.0774 12.7352 12.7352 12.8935 12.8935 13.0124 13.0124 13.3631 13.3631 13.5934 13.5934 14.3924 14.3924 14.6177 14.6177 14.6264 14.6264 14.7177 14.7177 14.8027 14.8027 15.0931 15.0931 15.4683 15.4683 15.7677 15.7677 17.6283 17.6283 18.8018 18.8018 19.0217 19.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9359 0.9359 0.0275 0.0275 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 0.3105 ( 7377 PWs) bands (ev): -63.8109 -63.8109 -63.8074 -63.8074 -33.5785 -33.5785 -33.5677 -33.5677 -32.3957 -32.3957 -32.3706 -32.3706 -32.3536 -32.3536 -32.3495 -32.3495 -0.0437 -0.0437 -0.0418 -0.0418 -0.0326 -0.0326 -0.0305 -0.0305 0.3997 0.3997 0.4030 0.4030 0.4112 0.4112 0.4173 0.4173 0.4325 0.4325 0.4411 0.4411 6.9278 6.9278 7.4821 7.4821 8.7286 8.7286 9.1669 9.1669 10.2203 10.2203 10.3001 10.3001 10.8448 10.8448 10.8990 10.8990 11.2478 11.2478 11.3679 11.3679 11.7686 11.7686 11.9622 11.9622 12.5041 12.5041 12.5518 12.5518 13.1733 13.1733 13.3243 13.3243 13.9567 13.9567 14.4275 14.4275 14.5784 14.5784 14.6066 14.6066 14.7062 14.7062 14.7856 14.7856 15.1114 15.1114 15.2237 15.2237 16.7151 16.7151 17.9342 17.9342 18.8124 18.8124 19.0865 19.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9715 0.9715 0.0906 0.0906 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 ( 7363 PWs) bands (ev): -63.8152 -63.8152 -63.8019 -63.8019 -33.5912 -33.5912 -33.5564 -33.5564 -32.4227 -32.4227 -32.3579 -32.3579 -32.3447 -32.3447 -32.3415 -32.3415 -0.0569 -0.0569 -0.0378 -0.0378 -0.0326 -0.0326 -0.0252 -0.0252 0.3876 0.3876 0.4035 0.4035 0.4142 0.4142 0.4160 0.4160 0.4268 0.4268 0.4554 0.4554 5.1304 5.1304 7.5019 7.5019 9.5942 9.5942 9.7541 9.7541 10.2171 10.2171 10.3777 10.3777 10.4818 10.4818 10.7905 10.7905 11.0800 11.0800 11.8224 11.8224 11.8508 11.8508 12.0592 12.0592 12.9336 12.9336 13.0249 13.0249 13.3256 13.3256 13.8945 13.8945 14.0365 14.0365 14.2560 14.2560 14.5967 14.5967 14.7677 14.7677 15.1015 15.1015 15.3784 15.3784 15.8240 15.8240 15.9455 15.9455 16.1468 16.1468 18.2498 18.2498 18.7778 18.7778 18.9938 18.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2696 0.2696 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 = 0.1429 0.2474 0.1552 ( 7382 PWs) bands (ev): -63.8152 -63.8152 -63.8044 -63.8044 -33.5876 -33.5876 -33.5594 -33.5594 -32.4154 -32.4154 -32.3567 -32.3567 -32.3497 -32.3497 -32.3460 -32.3460 -0.0521 -0.0521 -0.0372 -0.0372 -0.0312 -0.0312 -0.0251 -0.0251 0.3916 0.3916 0.4041 0.4041 0.4171 0.4171 0.4178 0.4178 0.4290 0.4290 0.4521 0.4521 5.3341 5.3341 7.3546 7.3546 9.4010 9.4010 9.5810 9.5810 10.0652 10.0652 10.2818 10.2818 10.6206 10.6206 10.8039 10.8039 11.1415 11.1415 11.7511 11.7511 11.8072 11.8072 12.2271 12.2271 12.5027 12.5027 13.2392 13.2392 13.4649 13.4649 13.8248 13.8248 14.1849 14.1849 14.5671 14.5671 14.5990 14.5990 14.7769 14.7769 14.9178 14.9178 15.2100 15.2100 16.0488 16.0488 16.1359 16.1359 16.5281 16.5281 17.4104 17.4104 18.5000 18.5000 19.6033 19.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1586 0.1586 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 = 0.1429 0.2474 0.3105 ( 7397 PWs) bands (ev): -63.8125 -63.8125 -63.8089 -63.8089 -33.5784 -33.5784 -33.5677 -33.5677 -32.3957 -32.3957 -32.3706 -32.3706 -32.3534 -32.3534 -32.3493 -32.3493 -0.0430 -0.0430 -0.0376 -0.0376 -0.0287 -0.0287 -0.0253 -0.0253 0.3983 0.3983 0.4024 0.4024 0.4230 0.4230 0.4257 0.4257 0.4325 0.4325 0.4432 0.4432 5.9158 5.9158 6.7304 6.7304 9.2578 9.2578 9.4709 9.4709 9.9967 9.9967 10.1432 10.1432 10.5591 10.5591 10.6751 10.6751 11.3449 11.3449 11.5685 11.5685 11.8333 11.8333 12.0614 12.0614 12.7713 12.7713 13.3145 13.3145 13.7029 13.7029 13.9907 13.9907 14.0679 14.0679 14.3935 14.3935 14.5985 14.5985 14.7134 14.7134 14.8291 14.8291 14.9503 14.9503 16.4537 16.4537 16.5718 16.5718 16.8760 16.8760 17.2900 17.2900 18.5278 18.5278 19.7060 19.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9523 0.9523 0.0040 0.0040 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 ( 7368 PWs) bands (ev): -63.8162 -63.8162 -63.8011 -63.8011 -33.5912 -33.5912 -33.5565 -33.5565 -32.4227 -32.4227 -32.3582 -32.3582 -32.3448 -32.3448 -32.3416 -32.3416 -0.0521 -0.0521 -0.0434 -0.0434 -0.0367 -0.0367 -0.0330 -0.0330 0.3908 0.3908 0.3986 0.3986 0.4033 0.4033 0.4142 0.4142 0.4300 0.4300 0.4491 0.4491 5.9434 5.9434 7.5354 7.5354 9.2638 9.2638 9.8826 9.8826 10.1836 10.1836 10.5018 10.5018 10.5773 10.5773 11.0999 11.0999 11.2513 11.2513 11.6796 11.6796 11.8754 11.8754 12.0953 12.0953 12.6021 12.6021 12.9751 12.9751 13.4325 13.4325 13.6160 13.6160 13.7618 13.7618 13.9612 13.9612 14.2745 14.2745 14.7611 14.7611 14.7876 14.7876 15.0018 15.0018 15.0779 15.0779 15.4369 15.4369 15.9907 15.9907 17.2818 17.2818 18.2390 18.2390 18.5460 18.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3757 0.3757 0.0790 0.0790 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 0.1552 ( 7375 PWs) bands (ev): -63.8149 -63.8149 -63.8033 -63.8033 -33.5876 -33.5876 -33.5595 -33.5595 -32.4154 -32.4154 -32.3570 -32.3570 -32.3498 -32.3498 -32.3461 -32.3461 -0.0487 -0.0487 -0.0425 -0.0425 -0.0350 -0.0350 -0.0316 -0.0316 0.3945 0.3945 0.3991 0.3991 0.4083 0.4083 0.4153 0.4153 0.4303 0.4303 0.4467 0.4467 6.1351 6.1351 7.5728 7.5728 9.1519 9.1519 9.5326 9.5326 10.2058 10.2058 10.4049 10.4049 10.7307 10.7307 11.0395 11.0395 11.2072 11.2072 11.6202 11.6202 11.7979 11.7979 12.0457 12.0457 12.6175 12.6175 12.8185 12.8185 13.1158 13.1158 13.6119 13.6119 13.6854 13.6854 14.3448 14.3448 14.5200 14.5200 14.6681 14.6681 14.7754 14.7754 15.0031 15.0031 15.1940 15.1940 15.5817 15.5817 16.0372 16.0372 17.2192 17.2192 18.0356 18.0356 19.6508 19.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1737 0.1737 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 0.3105 ( 7370 PWs) bands (ev): -63.8115 -63.8115 -63.8062 -63.8062 -33.5784 -33.5784 -33.5677 -33.5677 -32.3957 -32.3957 -32.3706 -32.3706 -32.3536 -32.3536 -32.3494 -32.3494 -0.0450 -0.0450 -0.0397 -0.0397 -0.0326 -0.0326 -0.0289 -0.0289 0.3970 0.3970 0.4032 0.4032 0.4154 0.4154 0.4199 0.4199 0.4312 0.4312 0.4407 0.4407 6.6711 6.6711 7.3360 7.3360 8.9629 8.9629 9.2583 9.2583 10.1310 10.1310 10.2671 10.2671 10.7509 10.7509 10.8783 10.8783 11.2297 11.2297 11.5400 11.5400 11.8328 11.8328 11.9921 11.9921 12.3527 12.3527 12.5544 12.5544 13.3679 13.3679 13.5748 13.5748 13.9734 13.9734 14.3755 14.3755 14.4456 14.4456 14.5965 14.5965 14.8032 14.8032 14.8540 14.8540 15.4220 15.4220 15.7411 15.7411 16.1607 16.1607 16.8355 16.8355 19.2020 19.2020 20.2654 20.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0007 0.0007 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 ( 7398 PWs) bands (ev): -63.8192 -63.8192 -63.8019 -63.8019 -33.5912 -33.5912 -33.5566 -33.5566 -32.4227 -32.4227 -32.3584 -32.3584 -32.3449 -32.3449 -32.3418 -32.3418 -0.0494 -0.0494 -0.0483 -0.0483 -0.0379 -0.0379 -0.0355 -0.0355 0.3915 0.3915 0.3941 0.3941 0.4010 0.4010 0.4130 0.4130 0.4326 0.4326 0.4459 0.4459 6.6090 6.6090 7.3257 7.3257 8.9350 8.9350 10.0100 10.0100 10.3083 10.3083 10.6335 10.6335 10.7300 10.7300 10.9304 10.9304 11.3547 11.3547 11.4511 11.4511 12.0148 12.0148 12.0822 12.0822 12.5650 12.5650 12.9048 12.9048 13.1835 13.1835 13.6130 13.6130 13.6965 13.6965 13.8274 13.8274 14.1050 14.1050 14.5781 14.5781 14.7259 14.7259 14.8506 14.8506 14.9619 14.9619 15.5545 15.5545 15.7948 15.7948 16.7717 16.7717 17.9333 17.9333 18.4243 18.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.8889 0.0008 0.0008 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 0.1552 ( 7366 PWs) bands (ev): -63.8146 -63.8146 -63.8022 -63.8022 -33.5876 -33.5876 -33.5596 -33.5596 -32.4154 -32.4154 -32.3571 -32.3571 -32.3498 -32.3498 -32.3461 -32.3461 -0.0489 -0.0489 -0.0449 -0.0449 -0.0360 -0.0360 -0.0337 -0.0337 0.3938 0.3938 0.3964 0.3964 0.4065 0.4065 0.4137 0.4137 0.4316 0.4316 0.4444 0.4444 6.7836 6.7836 7.4638 7.4638 8.8707 8.8707 9.7728 9.7728 10.2658 10.2658 10.4578 10.4578 10.7782 10.7782 10.8703 10.8703 11.2141 11.2141 11.4964 11.4964 11.7855 11.7855 12.1317 12.1317 12.5255 12.5255 12.7373 12.7373 13.1197 13.1197 13.2707 13.2707 13.6320 13.6320 14.3038 14.3038 14.3525 14.3525 14.5556 14.5556 14.7714 14.7714 14.8630 14.8630 15.0246 15.0246 15.3776 15.3776 15.6844 15.6844 17.5162 17.5162 17.8897 17.8897 19.2188 19.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2195 0.2195 0.0003 0.0003 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 0.3105 ( 7362 PWs) bands (ev): -63.8102 -63.8102 -63.8061 -63.8061 -33.5785 -33.5785 -33.5677 -33.5677 -32.3957 -32.3957 -32.3707 -32.3707 -32.3536 -32.3536 -32.3495 -32.3495 -0.0482 -0.0482 -0.0404 -0.0404 -0.0331 -0.0331 -0.0299 -0.0299 0.3942 0.3942 0.4052 0.4052 0.4119 0.4119 0.4173 0.4173 0.4306 0.4306 0.4403 0.4403 7.2467 7.2467 7.6377 7.6377 8.7407 8.7407 9.1792 9.1792 10.1985 10.1985 10.2931 10.2931 10.7302 10.7302 10.7866 10.7866 11.0764 11.0764 11.4418 11.4418 11.7409 11.7409 12.0422 12.0422 12.3479 12.3479 12.4735 12.4735 13.1544 13.1544 13.2232 13.2232 14.0870 14.0870 14.4146 14.4146 14.4334 14.4334 14.5416 14.5416 14.7749 14.7749 14.8079 14.8079 15.0349 15.0349 15.1099 15.1099 16.0728 16.0728 16.7988 16.7988 19.6811 19.6811 20.4971 20.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1788 0.1788 0.0189 0.0189 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 ( 7350 PWs) bands (ev): -63.8164 -63.8164 -63.7982 -63.7982 -33.5912 -33.5912 -33.5566 -33.5566 -32.4226 -32.4226 -32.3584 -32.3584 -32.3448 -32.3448 -32.3417 -32.3417 -0.0514 -0.0514 -0.0499 -0.0499 -0.0372 -0.0372 -0.0343 -0.0343 0.3894 0.3894 0.3899 0.3899 0.4019 0.4019 0.4177 0.4177 0.4309 0.4309 0.4456 0.4456 6.7080 6.7080 7.3404 7.3404 9.4624 9.4624 9.8477 9.8477 10.1789 10.1789 10.4113 10.4113 10.6238 10.6238 10.8355 10.8355 11.3946 11.3946 11.4224 11.4224 12.0415 12.0415 12.1716 12.1716 12.2715 12.2715 13.0002 13.0002 13.2678 13.2678 13.5260 13.5260 13.6390 13.6390 13.8101 13.8101 14.1326 14.1326 14.4530 14.4530 14.6972 14.6972 14.9242 14.9242 14.9698 14.9698 15.5545 15.5545 16.3873 16.3873 17.0937 17.0937 17.2485 17.2485 17.5061 17.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 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 0.1552 ( 7372 PWs) bands (ev): -63.8154 -63.8154 -63.8022 -63.8022 -33.5876 -33.5876 -33.5596 -33.5596 -32.4154 -32.4154 -32.3571 -32.3571 -32.3498 -32.3498 -32.3461 -32.3461 -0.0513 -0.0513 -0.0460 -0.0460 -0.0347 -0.0347 -0.0333 -0.0333 0.3900 0.3900 0.3953 0.3953 0.4060 0.4060 0.4180 0.4180 0.4309 0.4309 0.4432 0.4432 6.8862 6.8862 7.4789 7.4789 9.4617 9.4617 9.5405 9.5405 10.1645 10.1645 10.2585 10.2585 10.6168 10.6168 10.7789 10.7789 11.2275 11.2275 11.5009 11.5009 11.9122 11.9122 12.1182 12.1182 12.3626 12.3626 12.6345 12.6345 12.9520 12.9520 13.6744 13.6744 13.7407 13.7407 14.0538 14.0538 14.2791 14.2791 14.5668 14.5668 14.6346 14.6346 14.9340 14.9340 14.9855 14.9855 15.4082 15.4082 16.0586 16.0586 16.4161 16.4161 18.1455 18.1455 19.0005 19.0005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3105 ( 7371 PWs) bands (ev): -63.8116 -63.8116 -63.8060 -63.8060 -33.5785 -33.5785 -33.5678 -33.5678 -32.3957 -32.3957 -32.3707 -32.3707 -32.3537 -32.3537 -32.3495 -32.3495 -0.0509 -0.0509 -0.0397 -0.0397 -0.0331 -0.0331 -0.0294 -0.0294 0.3903 0.3903 0.4062 0.4062 0.4127 0.4127 0.4192 0.4192 0.4287 0.4287 0.4392 0.4392 7.3552 7.3552 7.6942 7.6942 9.0067 9.0067 9.2156 9.2156 10.0668 10.0668 10.2120 10.2120 10.5601 10.5601 10.6504 10.6504 11.1177 11.1177 11.4372 11.4372 11.8471 11.8471 12.0961 12.0961 12.1896 12.1896 12.3795 12.3795 13.0551 13.0551 13.4413 13.4413 14.1437 14.1437 14.3005 14.3005 14.3788 14.3788 14.5442 14.5442 14.7405 14.7405 14.8446 14.8446 15.0538 15.0538 15.2428 15.2428 15.7915 15.7915 15.9613 15.9613 20.0872 20.0872 21.0929 21.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7324 0.7324 0.0013 0.0013 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 14.7542 ev ! total energy = -882.08684111 Ry Harris-Foulkes estimate = -882.08684111 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -336.19950738 Ry hartree contribution = 236.90088950 Ry xc contribution = -179.79668529 Ry ewald contribution = -602.99062169 Ry smearing contrib. (-TS) = -0.00091625 Ry convergence has been achieved in 11 iterations Writing output data file MnGaPt.save init_run : 2.36s CPU 2.46s WALL ( 1 calls) electrons : 70.26s CPU 71.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.06s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.46s CPU 60.20s WALL ( 11 calls) sum_band : 9.45s CPU 9.55s 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 : 1.30s CPU 1.32s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 552 calls) cegterg : 56.12s CPU 56.68s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 264 calls) addusdens : 0.80s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 35.39s CPU 35.72s WALL ( 992 calls) s_psi : 2.53s CPU 2.58s WALL ( 992 calls) g_psi : 0.06s CPU 0.10s WALL ( 704 calls) cdiaghg : 11.96s CPU 12.19s WALL ( 968 calls) cegterg:over : 2.54s CPU 2.54s WALL ( 704 calls) cegterg:upda : 2.06s CPU 2.03s WALL ( 704 calls) cegterg:last : 0.87s CPU 0.84s WALL ( 264 calls) cdiaghg:chol : 0.66s CPU 0.74s WALL ( 968 calls) cdiaghg:inve : 0.54s CPU 0.54s WALL ( 968 calls) cdiaghg:para : 1.00s CPU 0.90s WALL ( 1936 calls) Called by h_psi: h_psi:vloc : 28.63s CPU 29.02s WALL ( 992 calls) h_psi:vnl : 6.59s CPU 6.55s WALL ( 992 calls) add_vuspsi : 3.60s CPU 3.55s WALL ( 992 calls) General routines calbec : 4.13s CPU 4.13s WALL ( 1256 calls) fft : 0.13s CPU 0.12s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 32.03s CPU 32.46s WALL ( 299072 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 11.05s CPU 11.25s WALL ( 299520 calls) PWSCF : 1m17.16s CPU 1m19.96s WALL This run was terminated on: 18:41:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=