Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:45:22 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 64 27 8 2010 547 92 Max 65 28 9 2015 565 95 Sum 2321 989 293 72455 20099 3325 bravais-lattice index = 14 lattice parameter (alat) = 8.2109 a.u. unit-cell volume = 476.6107 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 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)= 8.210859 celldm(2)= 1.000000 celldm(3)= 0.860990 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.860990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.161454 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Cu 11.00 63.54600 Cu( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1659220), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3318440), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4977661), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1659220), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3318440), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4977661), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1659220), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3318440), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4977661), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1659220), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3318440), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4977661), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1659220), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3318440), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4977661), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1659220), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3318440), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4977661), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1659220), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3318440), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4977661), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1659220), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3318440), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4977661), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1659220), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3318440), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4977661), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1659220), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3318440), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4977661), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 72455 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 20099 G-vectors FFT dimensions: ( 36, 36, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 158, 52) NL pseudopotentials 0.16 Mb ( 79, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2012) G-vector shells 0.01 Mb ( 952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 158, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 43.99649, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.8 secs total energy = -393.22454153 Ry Harris-Foulkes estimate = -393.37258788 Ry estimated scf accuracy < 0.21639766 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.6 secs total energy = -393.03587244 Ry Harris-Foulkes estimate = -393.46079808 Ry estimated scf accuracy < 1.45723729 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.8 total cpu time spent up to now is 18.9 secs total energy = -393.28417913 Ry Harris-Foulkes estimate = -393.38624492 Ry estimated scf accuracy < 0.34421148 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.7 secs total energy = -393.31700172 Ry Harris-Foulkes estimate = -393.32166068 Ry estimated scf accuracy < 0.02290605 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 2.2 total cpu time spent up to now is 24.4 secs total energy = -393.31903055 Ry Harris-Foulkes estimate = -393.31995081 Ry estimated scf accuracy < 0.00393510 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 3.6 total cpu time spent up to now is 27.8 secs total energy = -393.31977965 Ry Harris-Foulkes estimate = -393.31980268 Ry estimated scf accuracy < 0.00006203 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 4.4 total cpu time spent up to now is 32.6 secs total energy = -393.31982599 Ry Harris-Foulkes estimate = -393.31983775 Ry estimated scf accuracy < 0.00002304 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 3.1 total cpu time spent up to now is 36.2 secs total energy = -393.31982825 Ry Harris-Foulkes estimate = -393.31983495 Ry estimated scf accuracy < 0.00001757 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 1.2 total cpu time spent up to now is 38.6 secs total energy = -393.31982957 Ry Harris-Foulkes estimate = -393.31983005 Ry estimated scf accuracy < 0.00000111 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 42.4 secs total energy = -393.31983001 Ry Harris-Foulkes estimate = -393.31983001 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.8 total cpu time spent up to now is 45.9 secs total energy = -393.31983001 Ry Harris-Foulkes estimate = -393.31983002 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2511 PWs) bands (ev): -1.8367 -1.8367 -1.8099 -1.8099 -1.0141 -1.0141 -0.9950 -0.9950 -0.9466 -0.9466 3.6256 3.6256 7.8711 7.8711 8.7094 8.7094 8.8316 8.8316 9.0414 9.0414 9.5902 9.5902 9.5983 9.5983 10.8882 10.8882 10.9559 10.9559 11.2231 11.2231 11.6009 11.6009 11.6028 11.6028 12.1390 12.1390 12.1553 12.1553 12.3658 12.3658 12.5025 12.5025 12.7580 12.7580 12.8164 12.8164 15.0623 15.0623 16.7225 16.7225 17.2085 17.2085 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1659 ( 2515 PWs) bands (ev): -1.8229 -1.8229 -1.8044 -1.8044 -0.9921 -0.9921 -0.9907 -0.9907 -0.9419 -0.9419 3.8818 3.8818 7.9666 7.9666 8.7334 8.7334 8.7757 8.7757 9.0217 9.0217 9.5155 9.5155 9.6638 9.6638 10.5726 10.5726 10.7449 10.7449 11.1035 11.1035 11.5170 11.5170 11.5855 11.5855 11.7830 11.7830 11.9068 11.9068 12.3010 12.3010 12.7112 12.7112 13.3920 13.3920 13.6523 13.6523 13.9239 13.9239 16.7589 16.7589 17.0702 17.0702 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 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 0.3318 ( 2503 PWs) bands (ev): -1.7936 -1.7936 -1.7919 -1.7919 -0.9817 -0.9817 -0.9403 -0.9403 -0.9301 -0.9301 4.6350 4.6350 8.1954 8.1954 8.4005 8.4005 8.7642 8.7642 8.8023 8.8023 9.2298 9.2298 10.0663 10.0663 10.2646 10.2646 10.5842 10.5842 11.0122 11.0122 11.1411 11.1411 11.4190 11.4190 11.4307 11.4307 11.7695 11.7695 12.1152 12.1152 12.1770 12.1770 12.7216 12.7216 14.9188 14.9188 15.4981 15.4981 16.3226 16.3226 16.9225 16.9225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4978 ( 2512 PWs) bands (ev): -1.7822 -1.7822 -1.7719 -1.7719 -0.9753 -0.9753 -0.9200 -0.9200 -0.8967 -0.8967 5.8180 5.8180 7.2882 7.2882 8.3763 8.3763 8.5351 8.5351 8.8414 8.8414 8.9890 8.9890 10.1862 10.1862 10.5248 10.5248 10.6864 10.6864 10.7060 10.7060 10.9578 10.9578 11.0998 11.0998 11.2767 11.2767 11.6264 11.6264 11.7168 11.7168 12.0107 12.0107 12.7334 12.7334 15.6797 15.6797 16.4437 16.4437 17.3854 17.3854 17.4402 17.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2520 PWs) bands (ev): -1.8306 -1.8306 -1.8037 -1.8037 -1.0072 -1.0072 -0.9837 -0.9837 -0.9439 -0.9439 3.8767 3.8767 7.9461 7.9461 8.7970 8.7970 8.8425 8.8425 9.0237 9.0237 9.5483 9.5483 9.6521 9.6521 10.6711 10.6711 10.8356 10.8356 11.1188 11.1188 11.2377 11.2377 11.5058 11.5058 11.6303 11.6303 11.9696 11.9696 12.0282 12.0282 12.1091 12.1091 12.4108 12.4108 13.7873 13.7873 15.7596 15.7596 16.8581 16.8581 18.5412 18.5412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1659 ( 2512 PWs) bands (ev): -1.8199 -1.8199 -1.7985 -1.7985 -0.9911 -0.9911 -0.9786 -0.9786 -0.9396 -0.9396 4.1297 4.1297 8.0329 8.0329 8.7977 8.7977 8.8374 8.8374 9.0128 9.0128 9.5200 9.5200 9.6192 9.6192 10.3962 10.3962 10.6420 10.6420 11.0793 11.0793 11.2948 11.2948 11.4829 11.4829 11.5453 11.5453 11.7249 11.7249 11.9992 11.9992 12.3188 12.3188 12.7813 12.7813 14.3135 14.3135 14.4758 14.4758 16.9084 16.9084 18.5602 18.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3318 ( 2506 PWs) bands (ev): -1.7989 -1.7989 -1.7861 -1.7861 -0.9829 -0.9829 -0.9375 -0.9375 -0.9293 -0.9293 4.8693 4.8693 8.2268 8.2268 8.4728 8.4728 8.7489 8.7489 8.9289 8.9289 9.2597 9.2597 9.9178 9.9178 10.2099 10.2099 10.6072 10.6072 10.8204 10.8204 11.0809 11.0809 11.3036 11.3036 11.4391 11.4391 11.6965 11.6965 11.8732 11.8732 12.3134 12.3134 12.7128 12.7128 13.8004 13.8004 15.7617 15.7617 16.5415 16.5415 18.4841 18.4841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.4978 ( 2497 PWs) bands (ev): -1.7851 -1.7851 -1.7750 -1.7750 -0.9805 -0.9805 -0.9230 -0.9230 -0.8959 -0.8959 6.0224 6.0224 7.3839 7.3839 8.4214 8.4214 8.5767 8.5767 8.9416 8.9416 9.0400 9.0400 10.1143 10.1143 10.4121 10.4121 10.5689 10.5689 10.7293 10.7293 10.9761 10.9761 11.1398 11.1398 11.3183 11.3183 11.6317 11.6317 11.7682 11.7682 11.9994 11.9994 12.3397 12.3397 14.8010 14.8010 15.8361 15.8361 17.1098 17.1098 17.6130 17.6130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2514 PWs) bands (ev): -1.8201 -1.8201 -1.7895 -1.7895 -0.9965 -0.9965 -0.9577 -0.9577 -0.9380 -0.9380 4.5902 4.5902 7.4779 7.4779 8.7928 8.7928 9.0398 9.0398 9.2430 9.2430 9.4853 9.4853 9.7632 9.7632 10.2808 10.2808 10.4345 10.4345 10.6414 10.6414 11.0038 11.0038 11.2573 11.2573 11.3717 11.3717 11.5075 11.5075 11.5923 11.5923 11.7080 11.7080 12.3178 12.3178 15.0775 15.0775 16.6669 16.6669 17.2265 17.2265 18.2815 18.2816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1659 ( 2511 PWs) bands (ev): -1.8125 -1.8125 -1.7882 -1.7882 -0.9833 -0.9833 -0.9601 -0.9601 -0.9353 -0.9353 4.8230 4.8230 7.6116 7.6116 8.8647 8.8647 8.9992 8.9992 9.2200 9.2200 9.4911 9.4911 9.7505 9.7505 10.0661 10.0661 10.4430 10.4430 10.5993 10.5993 11.0417 11.0417 11.1621 11.1621 11.3194 11.3194 11.4882 11.4882 11.5865 11.5865 12.0038 12.0038 12.1587 12.1587 15.5017 15.5017 15.6484 15.6484 16.9618 16.9618 18.5818 18.5819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3318 ( 2503 PWs) bands (ev): -1.7986 -1.7986 -1.7852 -1.7852 -0.9827 -0.9827 -0.9389 -0.9389 -0.9225 -0.9225 5.4893 5.4893 7.9074 7.9074 8.6787 8.6787 8.9319 8.9319 9.1747 9.1747 9.4657 9.4657 9.7877 9.7877 9.9518 9.9518 10.2991 10.2991 10.6363 10.6363 11.0384 11.0384 11.1698 11.1698 11.3040 11.3040 11.4290 11.4290 11.5767 11.5767 11.8862 11.8862 12.4678 12.4678 13.7914 13.7914 16.2203 16.2203 16.8705 16.8705 17.7707 17.7707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4978 ( 2515 PWs) bands (ev): -1.7919 -1.7919 -1.7815 -1.7815 -0.9913 -0.9913 -0.9299 -0.9299 -0.8921 -0.8921 6.4548 6.4548 7.7326 7.7326 8.2846 8.2846 8.8261 8.8261 9.1707 9.1707 9.3228 9.3228 9.9966 9.9966 10.1717 10.1717 10.3109 10.3109 10.5960 10.5960 11.0581 11.0581 11.1726 11.1726 11.2293 11.2293 11.4213 11.4213 11.6964 11.6964 11.8070 11.8070 12.3624 12.3624 13.2758 13.2758 14.7247 14.7247 17.5336 17.5336 18.5603 18.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2518 PWs) bands (ev): -1.8156 -1.8156 -1.7819 -1.7819 -0.9919 -0.9919 -0.9440 -0.9440 -0.9350 -0.9350 5.3103 5.3103 6.5941 6.5941 8.9639 8.9639 9.2283 9.2283 9.4097 9.4097 9.6537 9.6537 9.7398 9.7398 9.8728 9.8728 10.3506 10.3506 10.5589 10.5589 11.0363 11.0363 11.1057 11.1057 11.1409 11.1409 11.2146 11.2146 11.3049 11.3049 11.6565 11.6565 12.3002 12.3002 16.1077 16.1077 16.5525 16.5525 17.2729 17.2729 17.9146 17.9146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1659 ( 2520 PWs) bands (ev): -1.8084 -1.8084 -1.7836 -1.7836 -0.9787 -0.9787 -0.9516 -0.9516 -0.9331 -0.9331 5.4894 5.4894 6.8363 6.8363 9.0398 9.0398 9.1186 9.1186 9.5062 9.5062 9.6170 9.6170 9.6821 9.6821 9.8557 9.8557 10.2604 10.2604 10.4389 10.4389 10.9459 10.9459 10.9486 10.9486 11.2618 11.2618 11.3400 11.3400 11.4494 11.4494 11.7226 11.7226 12.1137 12.1137 16.1052 16.1052 16.5915 16.5915 17.4281 17.4282 17.7720 17.7720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3318 ( 2504 PWs) bands (ev): -1.7949 -1.7949 -1.7884 -1.7884 -0.9812 -0.9812 -0.9419 -0.9419 -0.9179 -0.9179 5.9979 5.9979 7.4641 7.4641 8.8001 8.8001 9.1154 9.1154 9.4019 9.4019 9.5286 9.5286 9.7519 9.7519 9.9698 9.9698 10.1149 10.1149 10.2961 10.2961 10.9295 10.9295 10.9562 10.9562 11.3204 11.3204 11.3412 11.3412 11.5106 11.5106 11.8253 11.8253 12.0398 12.0398 14.6444 14.6444 15.3531 15.3531 17.7180 17.7180 17.9085 17.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4978 ( 2506 PWs) bands (ev): -1.7956 -1.7956 -1.7844 -1.7844 -0.9967 -0.9967 -0.9332 -0.9332 -0.8893 -0.8893 6.6711 6.6711 8.0780 8.0780 8.2063 8.2063 9.0251 9.0251 9.2670 9.2670 9.5849 9.5849 9.9071 9.9071 10.0571 10.0571 10.1514 10.1514 10.2465 10.2465 11.0212 11.0212 11.0697 11.0697 11.1745 11.1745 11.3343 11.3343 11.4809 11.4809 11.8459 11.8459 12.4553 12.4553 13.3039 13.3039 13.7137 13.7137 18.4670 18.4670 19.1793 19.1793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2515 PWs) bands (ev): -1.8239 -1.8239 -1.7982 -1.7982 -0.9984 -0.9984 -0.9743 -0.9743 -0.9417 -0.9417 4.1225 4.1225 8.0598 8.0598 8.8285 8.8285 8.8483 8.8483 8.9834 8.9834 9.4884 9.4884 9.7422 9.7422 10.4023 10.4023 10.6133 10.6133 10.9055 10.9055 11.1487 11.1487 11.4116 11.4116 11.5415 11.5415 11.7810 11.7810 11.8657 11.8657 12.1855 12.1855 12.2964 12.2964 13.4790 13.4790 16.3171 16.3171 17.4620 17.4620 18.4217 18.4217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1659 ( 2519 PWs) bands (ev): -1.8165 -1.8165 -1.7936 -1.7936 -0.9860 -0.9860 -0.9713 -0.9713 -0.9376 -0.9376 4.3718 4.3718 8.1148 8.1148 8.7705 8.7705 8.9395 8.9395 9.0117 9.0117 9.4289 9.4289 9.6791 9.6791 10.1822 10.1822 10.5395 10.5395 10.9855 10.9855 11.1886 11.1886 11.3216 11.3216 11.4692 11.4692 11.5473 11.5473 11.7800 11.7800 12.2684 12.2684 12.9312 12.9312 13.6968 13.6968 14.9196 14.9196 17.9403 17.9403 18.5421 18.5421 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 0.6943 0.6943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3318 ( 2498 PWs) bands (ev): -1.8014 -1.8014 -1.7834 -1.7834 -0.9843 -0.9843 -0.9351 -0.9351 -0.9286 -0.9286 5.0938 5.0938 8.1531 8.1531 8.5240 8.5240 8.8455 8.8455 9.0695 9.0695 9.2867 9.2867 9.8184 9.8184 10.1658 10.1658 10.5235 10.5235 10.7345 10.7345 11.0643 11.0643 11.1980 11.1980 11.3873 11.3873 11.5659 11.5659 11.7180 11.7180 12.2357 12.2357 13.0303 13.0303 14.1434 14.1434 14.2869 14.2869 17.4754 17.4754 18.3692 18.3692 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.4978 ( 2504 PWs) bands (ev): -1.7884 -1.7884 -1.7786 -1.7786 -0.9863 -0.9863 -0.9252 -0.9252 -0.8966 -0.8966 6.1903 6.1903 7.4460 7.4460 8.3614 8.3614 8.7097 8.7097 9.0541 9.0541 9.2067 9.2067 10.0599 10.0599 10.3220 10.3220 10.4626 10.4626 10.6740 10.6740 11.0597 11.0597 11.1570 11.1570 11.3566 11.3566 11.5026 11.5026 11.7818 11.7818 11.9457 11.9457 12.2498 12.2498 15.0378 15.0378 15.3192 15.3192 16.2755 16.2755 16.6253 16.6253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2508 PWs) bands (ev): -1.8125 -1.8125 -1.7857 -1.7857 -0.9856 -0.9856 -0.9506 -0.9506 -0.9368 -0.9368 4.8220 4.8220 7.6440 7.6440 8.7095 8.7095 9.0583 9.0583 9.1515 9.1515 9.4048 9.4048 9.8302 9.8302 9.9939 9.9939 10.3020 10.3020 10.7191 10.7191 11.0498 11.0498 11.2064 11.2064 11.3132 11.3132 11.4854 11.4854 11.5521 11.5521 11.7830 11.7830 12.1831 12.1831 13.9656 13.9656 15.9769 15.9769 17.7407 17.7407 18.7762 18.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1659 ( 2508 PWs) bands (ev): -1.8086 -1.8086 -1.7846 -1.7846 -0.9759 -0.9759 -0.9566 -0.9566 -0.9330 -0.9330 5.0490 5.0490 7.7496 7.7496 8.7196 8.7196 9.0066 9.0066 9.2368 9.2368 9.3893 9.3893 9.7780 9.7780 9.9523 9.9523 10.2934 10.2934 10.6498 10.6498 11.0205 11.0205 11.1872 11.1872 11.2865 11.2865 11.4346 11.4346 11.5472 11.5472 12.0079 12.0079 12.2444 12.2444 14.2237 14.2237 15.9788 15.9788 16.4197 16.4197 18.4479 18.4479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3318 ( 2514 PWs) bands (ev): -1.8016 -1.8016 -1.7833 -1.7833 -0.9850 -0.9850 -0.9369 -0.9369 -0.9228 -0.9228 5.6801 5.6801 7.8793 7.8793 8.6029 8.6029 9.0028 9.0028 9.3264 9.3264 9.4307 9.4307 9.7362 9.7362 10.0069 10.0069 10.3027 10.3027 10.4845 10.4845 11.0057 11.0057 11.1616 11.1616 11.2626 11.2626 11.4016 11.4016 11.5794 11.5794 12.0553 12.0553 12.6785 12.6785 13.9213 13.9213 14.9200 14.9200 16.5367 16.5367 17.4304 17.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.4978 ( 2507 PWs) bands (ev): -1.7953 -1.7953 -1.7856 -1.7856 -0.9979 -0.9979 -0.9312 -0.9312 -0.8949 -0.8949 6.4936 6.4936 7.7409 7.7409 8.3116 8.3116 8.9491 8.9491 9.3056 9.3056 9.5934 9.5934 9.8274 9.8274 10.0843 10.0843 10.3784 10.3784 10.5996 10.5996 10.9791 10.9791 11.1509 11.1509 11.2670 11.2670 11.4304 11.4304 11.7632 11.7632 11.9492 11.9492 12.4168 12.4168 13.3978 13.3978 14.6704 14.6704 16.0161 16.0161 17.4084 17.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2518 PWs) bands (ev): -1.8078 -1.8078 -1.7789 -1.7789 -0.9805 -0.9805 -0.9384 -0.9384 -0.9335 -0.9335 5.5346 5.5346 6.7552 6.7552 8.9452 8.9452 9.0886 9.0886 9.3228 9.3228 9.5012 9.5012 9.6236 9.6236 9.8964 9.8964 10.3687 10.3687 10.6469 10.6469 10.9767 10.9767 11.0440 11.0440 11.1704 11.1704 11.2438 11.2438 11.4356 11.4356 11.6328 11.6328 12.1577 12.1577 14.3712 14.3712 15.3367 15.3367 18.7310 18.7310 19.2888 19.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1659 ( 2510 PWs) bands (ev): -1.8042 -1.8042 -1.7806 -1.7806 -0.9706 -0.9706 -0.9501 -0.9501 -0.9300 -0.9300 5.7020 5.7020 6.9917 6.9917 8.7753 8.7753 9.1285 9.1285 9.3964 9.3964 9.5397 9.5397 9.6405 9.6405 9.9397 9.9397 10.2625 10.2625 10.4209 10.4209 11.0255 11.0255 11.1334 11.1334 11.2130 11.2130 11.3114 11.3114 11.4623 11.4623 11.6722 11.6722 12.1076 12.1076 14.6727 14.6727 15.6676 15.6676 16.8787 16.8787 17.8771 17.8771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3318 ( 2520 PWs) bands (ev): -1.7995 -1.7995 -1.7855 -1.7855 -0.9843 -0.9843 -0.9397 -0.9397 -0.9187 -0.9187 6.1427 6.1427 7.5824 7.5824 8.4852 8.4852 9.1484 9.1484 9.4635 9.4635 9.5621 9.5621 9.7312 9.7312 10.0883 10.0883 10.1317 10.1317 10.3049 10.3049 10.9449 10.9449 11.1214 11.1214 11.2869 11.2869 11.3953 11.3953 11.5058 11.5058 11.8754 11.8754 12.1240 12.1240 14.7816 14.7816 15.3201 15.3201 15.4948 15.4948 16.6428 16.6428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.4978 ( 2508 PWs) bands (ev): -1.7992 -1.7992 -1.7890 -1.7890 -1.0038 -1.0038 -0.9344 -0.9344 -0.8931 -0.8931 6.6073 6.6073 8.1147 8.1147 8.2839 8.2839 8.9671 8.9671 9.4211 9.4211 9.6805 9.6805 9.8208 9.8208 10.0961 10.0961 10.3171 10.3171 10.5070 10.5070 10.8725 10.8725 11.1865 11.1865 11.2302 11.2302 11.4282 11.4282 11.6297 11.6297 11.9375 11.9375 12.4009 12.4009 13.2615 13.2615 13.5774 13.5774 16.6381 16.6381 17.7691 17.7691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2526 PWs) bands (ev): -1.7989 -1.7989 -1.7774 -1.7774 -0.9678 -0.9678 -0.9374 -0.9374 -0.9291 -0.9291 5.4842 5.4842 7.8614 7.8614 8.1700 8.1700 9.0615 9.0615 9.1671 9.1671 9.2996 9.2996 9.6116 9.6116 9.8979 9.8979 10.3843 10.3843 10.7133 10.7133 11.0683 11.0683 11.1034 11.1034 11.1788 11.1788 11.2609 11.2609 11.4633 11.4633 11.6128 11.6128 11.9769 11.9769 13.5475 13.5475 14.4589 14.4589 18.9060 18.9060 20.7004 20.7004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1659 ( 2520 PWs) bands (ev): -1.7998 -1.7998 -1.7786 -1.7786 -0.9621 -0.9621 -0.9500 -0.9500 -0.9271 -0.9271 5.6786 5.6786 7.9656 7.9656 8.1208 8.1208 8.9910 8.9910 9.2459 9.2459 9.4040 9.4040 9.6307 9.6307 10.0356 10.0356 10.2879 10.2879 10.6390 10.6390 10.9087 10.9087 11.0907 11.0907 11.2537 11.2537 11.3399 11.3399 11.4713 11.4713 11.8504 11.8504 12.1654 12.1654 13.5701 13.5701 14.7256 14.7256 16.8611 16.8611 19.4710 19.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3318 ( 2510 PWs) bands (ev): -1.8028 -1.8028 -1.7841 -1.7841 -0.9880 -0.9880 -0.9342 -0.9342 -0.9225 -0.9225 6.1407 6.1407 7.7947 7.7947 8.6488 8.6488 8.7638 8.7638 9.3375 9.3375 9.6152 9.6152 9.7888 9.7888 10.1691 10.1691 10.2757 10.2757 10.5690 10.5690 10.8371 10.8371 11.1337 11.1337 11.3051 11.3051 11.3756 11.3756 11.5648 11.5648 12.1272 12.1272 12.7428 12.7428 13.5939 13.5939 14.2123 14.2123 15.7842 15.7842 17.1233 17.1233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4978 ( 2515 PWs) bands (ev): -1.8025 -1.8025 -1.7945 -1.7945 -1.0115 -1.0115 -0.9354 -0.9354 -0.8978 -0.8978 6.4914 6.4914 7.9623 7.9623 8.3964 8.3964 8.9840 8.9840 9.5268 9.5268 9.7693 9.7693 9.9555 9.9555 10.2084 10.2084 10.4937 10.4937 10.7698 10.7698 10.8450 10.8450 11.1595 11.1595 11.3863 11.3863 11.4636 11.4636 11.7572 11.7572 12.0906 12.0906 12.5380 12.5380 13.3437 13.3437 13.6751 13.6751 15.4705 15.4705 16.0480 16.0480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2518 PWs) bands (ev): -1.7932 -1.7932 -1.7721 -1.7721 -0.9609 -0.9609 -0.9348 -0.9348 -0.9187 -0.9187 6.1885 6.1885 7.1154 7.1154 8.2786 8.2786 9.0428 9.0428 9.1819 9.1819 9.4351 9.4351 9.4825 9.4825 9.9001 9.9001 10.4935 10.4935 10.7259 10.7259 10.9333 10.9333 10.9461 10.9461 11.0780 11.0780 11.2325 11.2325 11.3599 11.3599 11.5256 11.5256 11.8756 11.8756 13.5926 13.5926 13.9269 13.9269 20.0942 20.0942 20.6895 20.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1659 ( 2520 PWs) bands (ev): -1.7949 -1.7949 -1.7762 -1.7762 -0.9551 -0.9551 -0.9476 -0.9476 -0.9230 -0.9230 6.2909 6.2909 7.3500 7.3500 8.1456 8.1456 9.0792 9.0792 9.2481 9.2481 9.4177 9.4177 9.5925 9.5925 10.1255 10.1255 10.3802 10.3802 10.4796 10.4796 10.8776 10.8776 11.1311 11.1311 11.2443 11.2443 11.2865 11.2865 11.4115 11.4115 11.6047 11.6047 12.0289 12.0289 13.6532 13.6532 14.0400 14.0400 17.7255 17.7255 18.5659 18.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3318 ( 2516 PWs) bands (ev): -1.8010 -1.8010 -1.7869 -1.7869 -0.9889 -0.9889 -0.9347 -0.9347 -0.9211 -0.9211 6.4358 6.4358 7.8780 7.8780 8.2171 8.2171 8.8227 8.8227 9.4740 9.4740 9.6588 9.6588 9.8870 9.8870 10.1906 10.1906 10.3318 10.3318 10.6345 10.6345 10.7862 10.7862 11.2247 11.2247 11.2997 11.2997 11.4011 11.4011 11.6142 11.6142 11.9641 11.9641 12.2184 12.2184 13.6915 13.6915 14.1408 14.1408 15.6373 15.6373 16.3633 16.3633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.4978 ( 2518 PWs) bands (ev): -1.8062 -1.8062 -1.7990 -1.7990 -1.0183 -1.0183 -0.9381 -0.9381 -0.8980 -0.8980 6.4636 6.4636 8.2006 8.2006 8.4894 8.4894 8.6889 8.6889 9.7478 9.7478 9.9511 9.9511 10.0465 10.0465 10.3301 10.3301 10.5569 10.5569 10.8114 10.8114 11.0556 11.0556 11.2548 11.2548 11.3011 11.3011 11.5312 11.5312 11.8296 11.8296 12.1725 12.1725 12.2893 12.2893 12.9074 12.9074 13.1566 13.1566 15.3441 15.3441 16.1148 16.1148 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 0.9291 0.9291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2528 PWs) bands (ev): -1.7867 -1.7867 -1.7683 -1.7683 -0.9530 -0.9530 -0.9340 -0.9340 -0.9083 -0.9083 7.0777 7.0777 7.3124 7.3124 7.3169 7.3169 8.9498 8.9498 9.1613 9.1613 9.3878 9.3878 9.6991 9.6991 9.8332 9.8332 10.5800 10.5800 10.7689 10.7689 10.7941 10.7941 10.8037 10.8037 11.0124 11.0124 11.1504 11.1504 11.3386 11.3386 11.4286 11.4286 11.7000 11.7000 13.4779 13.4779 13.5941 13.5941 20.6755 20.6755 21.4584 21.4585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1659 ( 2524 PWs) bands (ev): -1.7892 -1.7892 -1.7751 -1.7751 -0.9486 -0.9486 -0.9455 -0.9455 -0.9191 -0.9191 6.8825 6.8825 7.5628 7.5628 7.5690 7.5690 8.9812 8.9812 9.2047 9.2047 9.3987 9.3987 9.5240 9.5240 10.3622 10.3622 10.4880 10.4880 10.5239 10.5239 10.6493 10.6493 11.1384 11.1384 11.1838 11.1838 11.3206 11.3206 11.3242 11.3242 11.4853 11.4853 11.8911 11.8911 13.4392 13.4392 13.5489 13.5489 18.7266 18.7267 19.2129 19.2149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3318 ( 2516 PWs) bands (ev): -1.7984 -1.7984 -1.7912 -1.7912 -0.9908 -0.9908 -0.9323 -0.9323 -0.9225 -0.9225 6.5741 6.5741 8.1424 8.1424 8.1501 8.1501 8.5380 8.5380 9.5610 9.5610 9.6794 9.6794 10.1084 10.1084 10.2233 10.2233 10.4003 10.4003 10.5560 10.5560 10.8736 10.8736 11.2987 11.2987 11.3568 11.3568 11.3932 11.3932 11.6143 11.6143 12.0244 12.0244 12.1565 12.1565 13.2277 13.2277 13.2866 13.2866 16.6822 16.6822 16.7217 16.7217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4978 ( 2520 PWs) bands (ev): -1.8096 -1.8096 -1.8044 -1.8044 -1.0257 -1.0257 -0.9403 -0.9403 -0.8991 -0.8991 6.3923 6.3923 8.2655 8.2655 8.4916 8.4916 8.5903 8.5903 9.9511 9.9511 9.9889 9.9889 10.4711 10.4711 10.6852 10.6852 10.7235 10.7235 10.9400 10.9400 11.0813 11.0813 11.2749 11.2749 11.3879 11.3879 11.5041 11.5041 11.7042 11.7042 12.1455 12.1455 12.5597 12.5597 12.5664 12.5664 12.7320 12.7320 15.2631 15.2631 15.3377 15.3377 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9424 ev ! total energy = -393.31983001 Ry Harris-Foulkes estimate = -393.31983001 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.06943604 Ry hartree contribution = 71.70697858 Ry xc contribution = -138.09566546 Ry ewald contribution = -285.86165100 Ry smearing contrib. (-TS) = -0.00005609 Ry convergence has been achieved in 12 iterations Writing output data file InCuPt2.save init_run : 1.32s CPU 1.43s WALL ( 1 calls) electrons : 42.40s CPU 43.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 1.00s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.22s CPU 35.22s WALL ( 13 calls) sum_band : 6.89s CPU 6.99s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.30s CPU 1.31s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 1080 calls) cegterg : 32.67s CPU 33.34s WALL ( 520 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.16s WALL ( 520 calls) addusdens : 1.08s CPU 1.08s WALL ( 13 calls) Called by *egterg: h_psi : 18.00s CPU 18.36s WALL ( 2060 calls) s_psi : 1.70s CPU 1.75s WALL ( 2060 calls) g_psi : 0.02s CPU 0.04s WALL ( 1500 calls) cdiaghg : 10.62s CPU 10.97s WALL ( 1980 calls) cegterg:over : 1.12s CPU 1.03s WALL ( 1500 calls) cegterg:upda : 0.68s CPU 0.73s WALL ( 1500 calls) cegterg:last : 0.32s CPU 0.29s WALL ( 520 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 1980 calls) cdiaghg:inve : 0.39s CPU 0.39s WALL ( 1980 calls) cdiaghg:para : 0.55s CPU 0.64s WALL ( 3960 calls) Called by h_psi: h_psi:vloc : 14.38s CPU 14.66s WALL ( 2060 calls) h_psi:vnl : 3.55s CPU 3.65s WALL ( 2060 calls) add_vuspsi : 1.96s CPU 2.00s WALL ( 2060 calls) General routines calbec : 2.09s CPU 2.15s WALL ( 2580 calls) fft : 0.13s CPU 0.12s WALL ( 397 calls) ffts : 0.01s CPU 0.01s WALL ( 104 calls) fftw : 15.27s CPU 15.59s WALL ( 354924 calls) interpolate : 0.02s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 8.07s CPU 8.28s WALL ( 355425 calls) PWSCF : 47.82s CPU 52.17s WALL This run was terminated on: 17:46:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=