Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 75 30 9 1827 450 77 Max 76 31 11 1830 464 78 Sum 2709 1085 333 65801 16499 2777 bravais-lattice index = 14 lattice parameter (alat) = 8.8571 a.u. unit-cell volume = 431.8440 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 43.0000 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)= 8.857146 celldm(2)= 1.000000 celldm(3)= 0.621506 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 0.621506 ) 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 1.608994 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Hg 12.00 200.59000 Hg( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2011243), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4022485), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6033728), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8044971), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.2011243), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.4022485), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.6033728), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.8044971), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.2011243), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.4022485), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.6033728), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.8044971), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2011243), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.4022485), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.6033728), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.8044971), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.2011243), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.4022485), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.6033728), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.8044971), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.2011243), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.4022485), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.6033728), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.8044971), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 65801 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 16499 G-vectors FFT dimensions: ( 40, 40, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 116, 42) NL pseudopotentials 0.09 Mb ( 58, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1829) G-vector shells 0.01 Mb ( 867) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 116, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 33.99967, renormalised to 34.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 4.7 total cpu time spent up to now is 7.6 secs total energy = -264.50087076 Ry Harris-Foulkes estimate = -264.54390278 Ry estimated scf accuracy < 0.07819035 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 2.5 total cpu time spent up to now is 9.5 secs total energy = -264.51049014 Ry Harris-Foulkes estimate = -264.52259070 Ry estimated scf accuracy < 0.01725576 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.3 total cpu time spent up to now is 11.8 secs total energy = -264.51451890 Ry Harris-Foulkes estimate = -264.52447348 Ry estimated scf accuracy < 0.02498519 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -264.51912389 Ry Harris-Foulkes estimate = -264.51919275 Ry estimated scf accuracy < 0.00035410 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 4.4 total cpu time spent up to now is 16.2 secs total energy = -264.51935758 Ry Harris-Foulkes estimate = -264.51938206 Ry estimated scf accuracy < 0.00006615 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 1.7 total cpu time spent up to now is 17.7 secs total energy = -264.51936362 Ry Harris-Foulkes estimate = -264.51936508 Ry estimated scf accuracy < 0.00000284 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 4.2 total cpu time spent up to now is 20.5 secs total energy = -264.51936588 Ry Harris-Foulkes estimate = -264.51936607 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -264.51936595 Ry Harris-Foulkes estimate = -264.51936595 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 4.3 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2079 PWs) bands (ev): 2.7732 2.7732 3.8234 3.8234 3.8834 3.8834 4.2222 4.2222 4.8059 4.8059 5.4878 5.4878 5.8222 5.8222 6.1834 6.1834 6.6163 6.6163 6.9513 6.9513 7.0722 7.0722 8.6294 8.6294 9.0281 9.0281 10.5444 10.5444 11.3942 11.3942 11.8140 11.8140 11.8811 11.8811 12.1548 12.1548 14.6601 14.6601 17.1998 17.1998 18.0379 18.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2011 ( 2063 PWs) bands (ev): 3.0988 3.0988 4.0513 4.0513 4.1300 4.1300 4.2767 4.2767 4.8331 4.8331 5.5052 5.5052 5.7707 5.7707 6.2021 6.2021 6.5204 6.5204 6.8355 6.8355 7.0369 7.0369 8.6486 8.6486 9.2101 9.2101 10.2330 10.2330 10.3396 10.3396 10.7803 10.7803 13.3576 13.3576 13.5511 13.5511 14.5882 14.5882 17.0776 17.0776 18.5321 18.5321 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 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 0.4022 ( 2059 PWs) bands (ev): 3.8203 3.8203 4.3694 4.3694 4.4811 4.4811 4.5760 4.5760 4.9618 4.9618 5.8043 5.8043 5.8187 5.8187 6.3170 6.3170 6.3416 6.3416 6.6390 6.6390 7.0359 7.0359 8.6904 8.6904 8.9155 8.9155 9.3031 9.3031 10.2233 10.2233 10.4817 10.4817 14.4155 14.4155 15.1665 15.1665 15.4785 15.4785 16.1511 16.1511 18.3626 18.3626 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 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 0.6034 ( 2052 PWs) bands (ev): 4.2586 4.2586 4.3728 4.3728 4.5102 4.5102 4.6907 4.6907 5.2610 5.2610 6.1174 6.1174 6.1308 6.1308 6.6190 6.6190 6.9013 6.9013 6.9824 6.9824 7.1262 7.1262 8.2758 8.2758 8.4565 8.4565 8.8994 8.8994 10.3262 10.3262 10.7210 10.7210 14.1469 14.1469 14.6046 14.6046 17.0035 17.0035 17.5606 17.5606 18.4207 18.4207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8045 ( 2044 PWs) bands (ev): 4.3064 4.3064 4.3329 4.3329 4.5365 4.5365 4.6670 4.6670 5.3560 5.3560 6.1248 6.1248 6.1350 6.1350 6.7011 6.7011 7.0842 7.0842 7.4322 7.4322 7.9422 7.9422 8.2253 8.2253 8.3294 8.3294 8.9033 8.9033 10.1860 10.1860 10.2938 10.2938 13.4610 13.4610 15.0776 15.0776 17.4737 17.4737 18.8650 18.8650 19.1258 19.1258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2057 PWs) bands (ev): 3.0387 3.0387 3.8755 3.8755 3.9248 3.9248 4.3115 4.3115 4.8903 4.8903 5.5635 5.5635 5.8785 5.8785 6.1938 6.1938 6.5899 6.5899 6.9201 6.9201 6.9609 6.9609 8.3072 8.3072 8.8818 8.8818 10.1072 10.1072 10.6535 10.6535 11.2688 11.2688 11.7732 11.7732 12.7028 12.7028 15.4157 15.4157 17.4690 17.4690 18.2545 18.2545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2011 ( 2051 PWs) bands (ev): 3.3425 3.3425 4.0888 4.0888 4.1705 4.1705 4.3563 4.3563 4.9137 4.9137 5.5555 5.5555 5.8328 5.8328 6.1846 6.1846 6.5298 6.5298 6.8102 6.8102 6.8802 6.8802 8.3312 8.3312 9.0341 9.0341 9.7946 9.7946 10.3015 10.3015 10.7798 10.7798 12.2561 12.2561 13.8957 13.8957 15.4711 15.4711 17.7566 17.7566 18.4258 18.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4022 ( 2047 PWs) bands (ev): 3.9239 3.9239 4.3751 4.3751 4.5108 4.5108 4.6137 4.6137 5.0569 5.0569 5.8083 5.8083 5.9011 5.9011 6.2648 6.2648 6.3638 6.3638 6.6023 6.6023 6.8447 6.8447 8.3508 8.3508 8.9617 8.9617 9.4541 9.4541 10.1286 10.1286 10.5239 10.5239 13.2447 13.2447 15.5741 15.5741 15.8030 15.8030 17.0606 17.0606 18.8968 18.8969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6034 ( 2056 PWs) bands (ev): 4.1646 4.1646 4.3738 4.3738 4.5375 4.5375 4.6865 4.6865 5.2476 5.2476 6.0261 6.0261 6.1671 6.1671 6.3521 6.3521 6.7854 6.7854 6.8925 6.8925 7.3559 7.3559 8.4443 8.4443 8.6260 8.6260 9.1958 9.1958 10.3904 10.3904 10.8123 10.8123 13.8559 13.8559 14.5941 14.5941 16.7255 16.7255 17.5511 17.5511 18.6210 18.6210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.8045 ( 2058 PWs) bands (ev): 4.1653 4.1653 4.3411 4.3411 4.5446 4.5446 4.6572 4.6572 5.2683 5.2683 5.9971 5.9971 6.1699 6.1699 6.3782 6.3782 6.8348 6.8348 7.2246 7.2246 8.3001 8.3001 8.6144 8.6144 8.7140 8.7140 9.3456 9.3456 10.3535 10.3535 10.4291 10.4291 13.3840 13.3840 14.9234 14.9234 16.4160 16.4160 18.0648 18.0648 19.0503 19.0504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2056 PWs) bands (ev): 3.4966 3.4966 4.0025 4.0025 4.0262 4.0262 4.5687 4.5687 5.0039 5.0039 5.7912 5.7912 5.9149 5.9149 6.2710 6.2710 6.4547 6.4547 6.8088 6.8088 6.9681 6.9681 7.2818 7.2818 8.6050 8.6050 9.2102 9.2102 10.2081 10.2081 10.8723 10.8723 11.6625 11.6625 13.7685 13.7685 15.8999 15.8999 16.6437 16.6437 17.2401 17.2401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2011 ( 2056 PWs) bands (ev): 3.7913 3.7913 4.1622 4.1622 4.2608 4.2608 4.5632 4.5632 5.0519 5.0519 5.7390 5.7390 5.8935 5.8935 6.1641 6.1641 6.4139 6.4139 6.7091 6.7091 6.7830 6.7830 7.3133 7.3133 8.8135 8.8135 9.5112 9.5112 10.2717 10.2717 10.7787 10.7787 11.2592 11.2592 14.8383 14.8383 16.0413 16.0413 16.8015 16.8015 17.6007 17.6007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4022 ( 2063 PWs) bands (ev): 4.1566 4.1566 4.4063 4.4063 4.5424 4.5424 4.6314 4.6314 5.3264 5.3264 5.8082 5.8082 5.9636 5.9636 6.1126 6.1126 6.2499 6.2499 6.5057 6.5057 6.8697 6.8697 7.5282 7.5282 9.2467 9.2467 9.8693 9.8693 10.0573 10.0573 10.6520 10.6520 11.8022 11.8022 16.0302 16.0302 16.6786 16.6786 17.5385 17.5385 18.4128 18.4128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6034 ( 2061 PWs) bands (ev): 4.0235 4.0235 4.4237 4.4237 4.5605 4.5605 4.6535 4.6535 5.2695 5.2695 5.9079 5.9079 5.9923 5.9923 6.2836 6.2836 6.5529 6.5529 6.7430 6.7430 7.7469 7.7469 8.3168 8.3168 8.9497 8.9497 10.0464 10.0464 10.5922 10.5922 11.0822 11.0822 12.4683 12.4683 15.2771 15.2771 16.5779 16.5779 17.3636 17.3636 18.6269 18.6269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.8045 ( 2060 PWs) bands (ev): 3.9228 3.9228 4.3951 4.3951 4.5241 4.5241 4.6395 4.6395 5.1597 5.1597 5.8836 5.8836 5.9668 5.9668 6.3762 6.3762 6.6273 6.6273 6.9413 6.9413 8.5142 8.5142 8.9208 8.9208 9.0125 9.0125 10.3359 10.3359 10.7532 10.7532 11.1886 11.1886 12.8832 12.8832 14.4823 14.4823 14.8615 14.8615 17.8704 17.8704 19.4105 19.4105 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 0.0926 0.0926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2063 PWs) bands (ev): 3.3070 3.3070 3.9330 3.9330 3.9502 3.9502 4.3828 4.3828 4.9493 4.9493 5.6427 5.6427 5.9479 5.9479 6.2004 6.2004 6.5136 6.5136 6.8279 6.8279 6.9934 6.9934 8.3117 8.3117 8.7004 8.7004 9.7260 9.7260 10.6684 10.6684 10.9860 10.9860 11.4845 11.4845 11.7076 11.7076 15.8756 15.8756 17.1361 17.1361 19.2102 19.2102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2011 ( 2045 PWs) bands (ev): 3.5697 3.5697 4.1301 4.1301 4.2025 4.2025 4.4208 4.4208 4.9673 4.9673 5.6161 5.6161 5.8999 5.8999 6.1677 6.1677 6.5041 6.5041 6.6979 6.6979 6.8889 6.8889 8.3711 8.3711 8.8216 8.8216 9.6474 9.6474 10.0485 10.0485 10.5906 10.5906 12.2855 12.2855 12.5639 12.5639 16.2698 16.2698 17.3627 17.3627 19.0982 19.0982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4022 ( 2053 PWs) bands (ev): 3.9616 3.9616 4.3625 4.3625 4.5431 4.5431 4.6507 4.6507 5.1407 5.1407 5.7717 5.7717 5.9994 5.9994 6.1997 6.1997 6.4263 6.4263 6.5606 6.5606 6.7962 6.7962 8.5081 8.5081 8.7581 8.7581 9.4723 9.4723 10.0330 10.0330 10.5274 10.5274 13.1790 13.1790 13.9097 13.9097 17.0821 17.0821 17.5511 17.5511 18.0998 18.0998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6034 ( 2052 PWs) bands (ev): 4.1001 4.1001 4.2760 4.2760 4.5351 4.5351 4.6796 4.6796 5.2596 5.2596 5.8404 5.8404 6.0557 6.0557 6.3560 6.3560 6.6796 6.6796 6.9914 6.9914 7.6918 7.6918 8.6748 8.6748 8.7241 8.7241 9.3691 9.3691 10.4416 10.4416 10.8745 10.8745 13.9034 13.9034 14.6156 14.6156 15.4390 15.4390 17.7548 17.7548 18.5631 18.5631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.8045 ( 2056 PWs) bands (ev): 4.1301 4.1301 4.1824 4.1824 4.5039 4.5039 4.6538 4.6538 5.2304 5.2304 5.7974 5.7974 6.0007 6.0007 6.3798 6.3798 6.7363 6.7363 7.2878 7.2878 8.6065 8.6065 8.9146 8.9146 9.2652 9.2652 9.4492 9.4492 10.5007 10.5007 10.5726 10.5726 13.3402 13.3402 15.0125 15.0125 15.7727 15.7727 16.7114 16.7114 18.4464 18.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2053 PWs) bands (ev): 3.7361 3.7361 4.0251 4.0251 4.0955 4.0955 4.5841 4.5841 4.9885 4.9885 5.8846 5.8846 6.0040 6.0040 6.2450 6.2450 6.4377 6.4377 6.8835 6.8835 7.0102 7.0102 7.5501 7.5501 8.4534 8.4534 9.1245 9.1245 9.9672 9.9672 10.7777 10.7777 11.2521 11.2521 11.8278 11.8278 14.5513 14.5513 18.6181 18.6181 19.7723 19.7723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2011 ( 2064 PWs) bands (ev): 3.9663 3.9663 4.2091 4.2091 4.2764 4.2764 4.5891 4.5891 5.0257 5.0257 5.8174 5.8174 5.9571 5.9571 6.1801 6.1801 6.3509 6.3509 6.7351 6.7351 6.9045 6.9045 7.6114 7.6114 8.6630 8.6630 9.4341 9.4341 10.0062 10.0062 10.4317 10.4317 11.2209 11.2209 12.8064 12.8064 14.8381 14.8381 18.7856 18.7856 19.9462 19.9462 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 0.9665 0.9665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4022 ( 2051 PWs) bands (ev): 4.1012 4.1012 4.3394 4.3394 4.5655 4.5655 4.6720 4.6720 5.2932 5.2932 5.7302 5.7302 5.9851 5.9851 6.1612 6.1612 6.3817 6.3817 6.5533 6.5533 7.0522 7.0522 7.8755 7.8755 9.0578 9.0578 9.7604 9.7604 10.0290 10.0290 10.6006 10.6006 11.8392 11.8392 14.0531 14.0531 15.5894 15.5894 18.2196 18.2196 19.7036 19.7036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6034 ( 2063 PWs) bands (ev): 3.9808 3.9808 4.2045 4.2045 4.4952 4.4952 4.6847 4.6847 5.2117 5.2117 5.5195 5.5195 6.0586 6.0586 6.4685 6.4685 6.5958 6.5958 6.9084 6.9084 8.1888 8.1888 8.5888 8.5888 9.0776 9.0776 10.1027 10.1027 10.6350 10.6350 11.0917 11.0917 12.5569 12.5569 15.1642 15.1642 15.5126 15.5126 16.4425 16.4425 17.5689 17.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.8045 ( 2054 PWs) bands (ev): 3.8883 3.8883 4.1506 4.1506 4.4199 4.4199 4.6729 4.6729 5.1004 5.1004 5.4310 5.4310 6.0138 6.0138 6.5430 6.5430 6.6753 6.6753 7.1361 7.1361 8.9607 8.9607 9.1564 9.1564 9.4335 9.4335 10.4425 10.4425 10.9825 10.9825 11.2204 11.2204 12.9075 12.9075 14.3103 14.3103 14.7933 14.7933 16.5533 16.5533 17.9625 17.9625 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2069 PWs) bands (ev): 4.0047 4.0047 4.0345 4.0345 4.3323 4.3323 4.6281 4.6281 5.1842 5.1842 6.0471 6.0471 6.0936 6.0936 6.2939 6.2939 6.4671 6.4671 6.9879 6.9879 7.0626 7.0626 7.9303 7.9303 8.3494 8.3494 8.7950 8.7950 9.3715 9.3715 9.7027 9.7027 10.7012 10.7012 11.0907 11.0907 13.3724 13.3724 21.2106 21.2106 23.0302 23.0303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2011 ( 2056 PWs) bands (ev): 4.2065 4.2065 4.2562 4.2562 4.3313 4.3313 4.6312 4.6312 5.1652 5.1652 5.8759 5.8759 6.0032 6.0032 6.2341 6.2341 6.4487 6.4487 6.7837 6.7837 7.0642 7.0642 8.1145 8.1145 8.3686 8.3686 9.1421 9.1421 9.5794 9.5794 9.9331 9.9331 11.0590 11.0590 11.3963 11.3963 13.5539 13.5539 21.5409 21.5409 22.5135 22.5135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4022 ( 2054 PWs) bands (ev): 4.1077 4.1077 4.2707 4.2707 4.5476 4.5476 4.6475 4.6475 5.2854 5.2854 5.7209 5.7209 5.9057 5.9057 6.1655 6.1655 6.4397 6.4397 6.6378 6.6378 7.7472 7.7472 8.4604 8.4604 8.6566 8.6566 9.7012 9.7012 10.1582 10.1582 10.5342 10.5342 11.8090 11.8090 12.1544 12.1544 14.0656 14.0656 19.6261 19.6261 20.5406 20.5406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6034 ( 2048 PWs) bands (ev): 3.8987 3.8987 3.9962 3.9962 4.3993 4.3993 4.6512 4.6512 5.0497 5.0497 5.2853 5.2853 6.1167 6.1167 6.4181 6.4181 6.8396 6.8396 7.0271 7.0271 8.6907 8.6907 8.9771 8.9771 9.8944 9.8944 10.2282 10.2282 10.8531 10.8531 11.1533 11.1533 12.5770 12.5770 13.0834 13.0834 14.6783 14.6783 16.6888 16.6888 17.3314 17.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.8045 ( 2050 PWs) bands (ev): 3.7846 3.7846 3.8952 3.8952 4.2998 4.2998 4.6414 4.6414 4.9410 4.9410 5.1150 5.1150 6.0776 6.0776 6.4686 6.4686 6.9869 6.9869 7.3018 7.3018 9.3020 9.3020 9.4400 9.4400 10.3236 10.3236 11.1814 11.1814 11.2704 11.2704 11.6483 11.6483 12.8517 12.8517 13.2847 13.2847 14.8129 14.8129 15.3390 15.3390 16.3082 16.3082 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 0.5079 0.5079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8521 ev ! total energy = -264.51936596 Ry Harris-Foulkes estimate = -264.51936596 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.39826231 Ry hartree contribution = 43.31739075 Ry xc contribution = -87.81474790 Ry ewald contribution = -202.62367614 Ry smearing contrib. (-TS) = -0.00007036 Ry convergence has been achieved in 9 iterations Writing output data file Hg2Pt.save init_run : 0.79s CPU 0.87s WALL ( 1 calls) electrons : 21.31s CPU 21.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.45s CPU 17.91s WALL ( 10 calls) sum_band : 3.16s CPU 3.21s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.68s CPU 0.70s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 630 calls) cegterg : 16.83s CPU 17.26s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.91s WALL ( 300 calls) addusdens : 0.52s CPU 0.52s WALL ( 10 calls) Called by *egterg: h_psi : 9.86s CPU 10.18s WALL ( 1303 calls) s_psi : 0.60s CPU 0.61s WALL ( 1303 calls) g_psi : 0.03s CPU 0.02s WALL ( 973 calls) cdiaghg : 5.45s CPU 5.55s WALL ( 1243 calls) cegterg:over : 0.46s CPU 0.49s WALL ( 973 calls) cegterg:upda : 0.31s CPU 0.33s WALL ( 973 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 360 calls) cdiaghg:chol : 0.35s CPU 0.31s WALL ( 1243 calls) cdiaghg:inve : 0.10s CPU 0.15s WALL ( 1243 calls) cdiaghg:para : 0.34s CPU 0.34s WALL ( 2486 calls) Called by h_psi: h_psi:vloc : 8.55s CPU 8.79s WALL ( 1303 calls) h_psi:vnl : 1.29s CPU 1.38s WALL ( 1303 calls) add_vuspsi : 0.71s CPU 0.75s WALL ( 1303 calls) General routines calbec : 0.72s CPU 0.79s WALL ( 1603 calls) fft : 0.09s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.01s CPU 9.21s WALL ( 188040 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.40s CPU 4.41s WALL ( 188424 calls) PWSCF : 24.69s CPU 26.57s WALL This run was terminated on: 18:57:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=