Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 28 8 3621 991 152 Max 68 29 9 3628 1019 155 Sum 4873 2077 593 260913 72313 10987 bravais-lattice index = 14 lattice parameter (alat) = 11.8864 a.u. unit-cell volume = 1714.0869 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 11.886376 celldm(2)= 1.000000 celldm(3)= 1.020668 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.020668 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.979751 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) N 5.00 14.00670 N( 1.00) 8 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2449377), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4898754), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2449377), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4898754), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2449377), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4898754), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2449377), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4898754), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2449377), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4898754), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2449377), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4898754), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 260913 G-vectors FFT dimensions: ( 80, 80, 81) Smooth grid: 72313 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 264, 82) NL pseudopotentials 0.52 Mb ( 132, 260) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3628) G-vector shells 0.01 Mb ( 1800) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 264, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.65 Mb ( 260, 2, 82) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 67.99960, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 12.6 secs total energy = -346.83118342 Ry Harris-Foulkes estimate = -348.88124812 Ry estimated scf accuracy < 2.55358752 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 4.0 negative rho (up, down): 2.696E-06 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -346.69793479 Ry Harris-Foulkes estimate = -352.06289599 Ry estimated scf accuracy < 16.37176548 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.4 total cpu time spent up to now is 27.0 secs total energy = -348.39901909 Ry Harris-Foulkes estimate = -349.02822995 Ry estimated scf accuracy < 2.93048324 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 1.3 total cpu time spent up to now is 31.4 secs total energy = -348.43004062 Ry Harris-Foulkes estimate = -348.59805057 Ry estimated scf accuracy < 1.16076240 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 1.1 total cpu time spent up to now is 35.7 secs total energy = -348.54256994 Ry Harris-Foulkes estimate = -348.59692279 Ry estimated scf accuracy < 0.54745051 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.8 secs total energy = -348.55043996 Ry Harris-Foulkes estimate = -348.56404450 Ry estimated scf accuracy < 0.10177607 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 5.2 total cpu time spent up to now is 46.5 secs total energy = -348.54842357 Ry Harris-Foulkes estimate = -348.56892729 Ry estimated scf accuracy < 0.33770389 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.8 secs total energy = -348.56000802 Ry Harris-Foulkes estimate = -348.56799505 Ry estimated scf accuracy < 0.17138057 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 55.1 secs total energy = -348.56376998 Ry Harris-Foulkes estimate = -348.56371721 Ry estimated scf accuracy < 0.00382479 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-06, avg # of iterations = 7.6 total cpu time spent up to now is 62.6 secs total energy = -348.56337950 Ry Harris-Foulkes estimate = -348.56448925 Ry estimated scf accuracy < 0.03239105 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 66.9 secs total energy = -348.56388802 Ry Harris-Foulkes estimate = -348.56397022 Ry estimated scf accuracy < 0.00060311 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 1.2 total cpu time spent up to now is 71.3 secs total energy = -348.56392106 Ry Harris-Foulkes estimate = -348.56395933 Ry estimated scf accuracy < 0.00113831 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 75.6 secs total energy = -348.56393752 Ry Harris-Foulkes estimate = -348.56393979 Ry estimated scf accuracy < 0.00001192 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 4.0 total cpu time spent up to now is 82.1 secs total energy = -348.56394127 Ry Harris-Foulkes estimate = -348.56394173 Ry estimated scf accuracy < 0.00000345 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 86.5 secs total energy = -348.56394119 Ry Harris-Foulkes estimate = -348.56394148 Ry estimated scf accuracy < 0.00000231 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 90.8 secs total energy = -348.56394133 Ry Harris-Foulkes estimate = -348.56394135 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.7 total cpu time spent up to now is 97.4 secs total energy = -348.56394136 Ry Harris-Foulkes estimate = -348.56394136 Ry estimated scf accuracy < 0.00000014 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9079 PWs) bands (ev): -18.9655 -18.9655 -17.5425 -17.5425 -16.1602 -16.1602 -16.1241 -16.1241 -13.5185 -13.5185 -11.5035 -11.5035 -11.4945 -11.4945 -10.1736 -10.1736 -7.1159 -7.1159 -5.6189 -5.6189 -5.1583 -5.1583 -4.8311 -4.8311 -4.7726 -4.7726 -4.4169 -4.4169 -2.9735 -2.9735 -2.8852 -2.8852 -2.7029 -2.7029 -2.0833 -2.0833 -1.7770 -1.7770 -1.5990 -1.5990 -1.4419 -1.4419 -0.8331 -0.8331 0.1574 0.1574 0.1983 0.1983 0.4606 0.4606 1.3373 1.3373 1.5050 1.5050 1.8421 1.8421 2.1431 2.1431 2.3234 2.3234 2.5451 2.5451 2.6403 2.6403 2.6505 2.6505 2.6864 2.6864 2.9655 2.9655 4.1914 4.1914 4.5042 4.5042 4.5264 4.5264 4.5978 4.5978 5.8491 5.8491 5.9481 5.9481 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 0.9608 0.9608 0.9206 0.9206 0.4531 0.4531 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 0.2449 ( 9038 PWs) bands (ev): -18.9654 -18.9654 -17.5425 -17.5425 -16.1602 -16.1602 -16.1241 -16.1241 -13.5185 -13.5185 -11.5035 -11.5035 -11.4945 -11.4945 -10.1731 -10.1731 -7.1148 -7.1148 -5.6188 -5.6188 -5.1583 -5.1583 -4.8311 -4.8311 -4.7726 -4.7726 -4.4346 -4.4346 -2.9680 -2.9680 -2.8809 -2.8809 -2.7078 -2.7078 -2.0831 -2.0831 -1.7769 -1.7769 -1.6012 -1.6012 -1.4435 -1.4435 -0.6188 -0.6188 0.1467 0.1467 0.2919 0.2919 0.4824 0.4824 1.3267 1.3267 1.4065 1.4065 1.8444 1.8444 2.1148 2.1148 2.3234 2.3234 2.3864 2.3864 2.5490 2.5490 2.6147 2.6147 2.6528 2.6528 3.0436 3.0436 3.7695 3.7695 4.1911 4.1911 4.5140 4.5140 4.5309 4.5309 5.9475 5.9475 6.1206 6.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.9073 0.9073 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 0.0000-0.4899 ( 9002 PWs) bands (ev): -18.9653 -18.9653 -17.5425 -17.5425 -16.1602 -16.1602 -16.1240 -16.1240 -13.5184 -13.5184 -11.5035 -11.5035 -11.4945 -11.4945 -10.1726 -10.1726 -7.1137 -7.1137 -5.6187 -5.6187 -5.1582 -5.1582 -4.8312 -4.8312 -4.7726 -4.7726 -4.4519 -4.4519 -2.9624 -2.9624 -2.8765 -2.8765 -2.7127 -2.7127 -2.0829 -2.0829 -1.7767 -1.7767 -1.6034 -1.6034 -1.4452 -1.4452 -0.3834 -0.3834 0.1363 0.1363 0.5062 0.5062 0.5934 0.5934 1.0772 1.0772 1.3133 1.3133 1.8469 1.8469 1.9313 1.9313 2.1977 2.1977 2.3244 2.3244 2.5485 2.5485 2.5528 2.5528 2.6621 2.6621 3.1836 3.1836 3.2927 3.2927 4.1909 4.1909 4.5182 4.5182 4.5348 4.5348 5.9470 5.9470 6.2812 6.2812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8313 0.8313 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 0.2500-0.0000 ( 9024 PWs) bands (ev): -18.8217 -18.8217 -17.8728 -17.8728 -16.0749 -16.0749 -15.9297 -15.9297 -13.6267 -13.6267 -12.3483 -12.3483 -10.8350 -10.8350 -9.2457 -9.2457 -7.0040 -7.0040 -6.8031 -6.8031 -6.0489 -6.0489 -5.1652 -5.1652 -4.3244 -4.3244 -3.5583 -3.5583 -3.4836 -3.4836 -2.8339 -2.8339 -2.2079 -2.2079 -2.0887 -2.0887 -1.8358 -1.8358 -0.9950 -0.9950 -0.8449 -0.8449 -0.6112 -0.6112 -0.1946 -0.1946 0.3245 0.3245 0.8684 0.8684 1.3384 1.3384 1.5028 1.5028 1.5395 1.5395 1.6517 1.6517 2.3450 2.3450 2.5658 2.5658 2.5788 2.5788 2.6447 2.6447 2.6844 2.6844 2.8139 2.8139 3.1339 3.1339 3.6324 3.6324 4.2875 4.2875 4.5779 4.5779 5.9637 5.9637 6.4900 6.4901 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 0.9998 0.9998 0.9996 0.9996 0.9465 0.9465 0.4905 0.4905 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2449 ( 9025 PWs) bands (ev): -18.8216 -18.8216 -17.8728 -17.8728 -16.0749 -16.0749 -15.9297 -15.9297 -13.6266 -13.6266 -12.3482 -12.3482 -10.8350 -10.8350 -9.2455 -9.2455 -7.0037 -7.0037 -6.8023 -6.8023 -6.0489 -6.0489 -5.1652 -5.1652 -4.3386 -4.3386 -3.5584 -3.5584 -3.4879 -3.4879 -2.8283 -2.8283 -2.2115 -2.2115 -2.0898 -2.0898 -1.8367 -1.8367 -0.9884 -0.9884 -0.7167 -0.7167 -0.5546 -0.5546 -0.1238 -0.1238 0.3723 0.3723 0.8791 0.8791 1.3239 1.3239 1.4190 1.4190 1.5073 1.5073 1.6372 1.6372 2.3278 2.3278 2.4994 2.4994 2.5804 2.5804 2.6051 2.6051 2.6582 2.6582 2.7530 2.7530 3.1364 3.1364 3.5263 3.5263 3.6832 3.6832 4.4984 4.4984 6.1871 6.1871 6.6162 6.6162 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 0.9995 0.9995 0.9969 0.9969 0.8681 0.8681 0.0062 0.0062 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 0.2500-0.4899 ( 9052 PWs) bands (ev): -18.8216 -18.8216 -17.8727 -17.8727 -16.0749 -16.0749 -15.9296 -15.9296 -13.6266 -13.6266 -12.3481 -12.3481 -10.8350 -10.8350 -9.2453 -9.2453 -7.0034 -7.0034 -6.8015 -6.8015 -6.0489 -6.0489 -5.1652 -5.1652 -4.3526 -4.3526 -3.5585 -3.5585 -3.4920 -3.4920 -2.8227 -2.8227 -2.2150 -2.2150 -2.0907 -2.0907 -1.8376 -1.8376 -0.9871 -0.9871 -0.6719 -0.6719 -0.4393 -0.4393 0.0384 0.0384 0.5493 0.5493 0.9361 0.9361 1.0759 1.0759 1.3097 1.3097 1.4774 1.4774 1.6204 1.6204 2.2040 2.2040 2.3774 2.3774 2.5311 2.5311 2.5975 2.5975 2.6710 2.6710 2.6983 2.6983 3.1677 3.1677 3.1840 3.1840 3.6551 3.6551 4.4966 4.4966 6.3242 6.3242 6.7662 6.7662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.7196 0.7196 0.2571 0.2571 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 = 0.0000-0.5000 0.0000 ( 9002 PWs) bands (ev): -18.4627 -18.4627 -18.3727 -18.3727 -15.9828 -15.9828 -15.8034 -15.8034 -13.3436 -13.3436 -13.2392 -13.2392 -9.6896 -9.6896 -9.1570 -9.1570 -7.3396 -7.3396 -7.1183 -7.1183 -6.3918 -6.3918 -5.4662 -5.4662 -4.1269 -4.1269 -3.8851 -3.8851 -3.8461 -3.8461 -2.7193 -2.7193 -2.0472 -2.0472 -1.7312 -1.7312 -1.1014 -1.1014 -0.7507 -0.7507 -0.2301 -0.2301 -0.0338 -0.0338 0.1159 0.1159 0.4298 0.4298 0.5851 0.5851 0.6857 0.6857 1.2674 1.2674 1.3884 1.3884 1.5481 1.5481 1.7040 1.7040 2.5851 2.5851 2.6387 2.6387 2.6618 2.6618 2.7318 2.7318 2.7473 2.7473 2.9538 2.9538 3.0771 3.0771 3.5273 3.5273 4.4746 4.4746 5.9522 5.9522 6.2025 6.2025 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 0.9993 0.9993 0.9651 0.9651 0.8345 0.8345 0.0287 0.0287 0.0093 0.0093 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 = 0.0000-0.5000 0.2449 ( 9034 PWs) bands (ev): -18.4626 -18.4626 -18.3727 -18.3727 -15.9828 -15.9828 -15.8034 -15.8034 -13.3435 -13.3435 -13.2391 -13.2391 -9.6896 -9.6896 -9.1570 -9.1570 -7.3397 -7.3397 -7.1179 -7.1179 -6.3910 -6.3910 -5.4664 -5.4664 -4.1285 -4.1285 -3.9037 -3.9037 -3.8453 -3.8453 -2.7121 -2.7121 -2.0568 -2.0568 -1.7325 -1.7325 -1.0811 -1.0811 -0.5633 -0.5633 -0.2308 -0.2308 0.0266 0.0266 0.1490 0.1490 0.4510 0.4510 0.5851 0.5851 0.6655 0.6655 1.2741 1.2741 1.3512 1.3512 1.4764 1.4764 1.7077 1.7077 2.5418 2.5418 2.6022 2.6022 2.6283 2.6283 2.6808 2.6808 2.7506 2.7506 2.9476 2.9476 3.0850 3.0850 3.1999 3.1999 3.8979 3.8979 6.3707 6.3707 6.7735 6.7735 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 0.9975 0.9975 0.9834 0.9834 0.5564 0.5564 0.0073 0.0073 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 = 0.0000-0.5000-0.4899 ( 9048 PWs) bands (ev): -18.4625 -18.4625 -18.3727 -18.3727 -15.9827 -15.9827 -15.8033 -15.8033 -13.3433 -13.3433 -13.2391 -13.2391 -9.6896 -9.6896 -9.1570 -9.1570 -7.3398 -7.3398 -7.1175 -7.1175 -6.3901 -6.3901 -5.4665 -5.4665 -4.1300 -4.1300 -3.9213 -3.9213 -3.8448 -3.8448 -2.7049 -2.7049 -2.0656 -2.0656 -1.7338 -1.7338 -1.0707 -1.0707 -0.3722 -0.3722 -0.2314 -0.2314 0.0777 0.0777 0.3239 0.3239 0.5341 0.5341 0.5397 0.5397 0.6680 0.6680 1.1601 1.1601 1.3113 1.3113 1.3990 1.3990 1.6961 1.6961 2.2170 2.2170 2.5410 2.5410 2.6127 2.6127 2.6700 2.6700 2.7690 2.7690 2.8929 2.8929 2.9646 2.9646 3.1098 3.1098 3.7920 3.7920 6.8834 6.8834 7.0358 7.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.7339 0.7339 0.0019 0.0019 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 = 0.2500 0.2500-0.0000 ( 9040 PWs) bands (ev): -18.6937 -18.6937 -18.0075 -18.0075 -16.2522 -16.2522 -15.8826 -15.8826 -13.4976 -13.4976 -11.7924 -11.7924 -11.4989 -11.4989 -8.9902 -8.9902 -7.5936 -7.5936 -6.5188 -6.5188 -5.6837 -5.6837 -5.1198 -5.1198 -4.2457 -4.2457 -3.6870 -3.6870 -3.5005 -3.5005 -2.7885 -2.7885 -2.6944 -2.6944 -2.2289 -2.2289 -2.1254 -2.1254 -0.8766 -0.8766 -0.5839 -0.5839 -0.1922 -0.1922 0.3603 0.3603 0.3852 0.3852 0.8936 0.8936 1.0504 1.0504 1.3523 1.3523 1.5266 1.5266 1.7414 1.7414 2.0207 2.0207 2.1450 2.1450 2.5941 2.5941 2.6443 2.6443 2.6684 2.6684 2.7096 2.7096 3.0543 3.0543 3.9756 3.9756 4.4467 4.4467 4.5463 4.5463 6.0664 6.0664 6.1421 6.1421 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 0.9986 0.9986 0.9482 0.9482 0.7569 0.7569 0.1307 0.1307 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 = 0.2500 0.2500 0.2449 ( 9037 PWs) bands (ev): -18.6936 -18.6936 -18.0075 -18.0075 -16.2521 -16.2521 -15.8826 -15.8826 -13.4975 -13.4975 -11.7922 -11.7922 -11.4989 -11.4989 -8.9901 -8.9901 -7.5934 -7.5934 -6.5180 -6.5180 -5.6837 -5.6837 -5.1199 -5.1199 -4.2569 -4.2569 -3.6873 -3.6873 -3.5004 -3.5004 -2.7916 -2.7916 -2.7017 -2.7017 -2.2304 -2.2304 -2.1279 -2.1279 -0.7323 -0.7323 -0.5361 -0.5361 -0.1100 -0.1100 0.3629 0.3629 0.4339 0.4339 0.8946 0.8946 1.0553 1.0553 1.3316 1.3316 1.4321 1.4321 1.7070 1.7070 2.0210 2.0210 2.1446 2.1446 2.5449 2.5449 2.6085 2.6085 2.6557 2.6557 2.6766 2.6766 3.0514 3.0514 3.3156 3.3156 4.2698 4.2698 4.5509 4.5509 6.1317 6.1317 6.3157 6.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.8877 0.8877 0.6301 0.6301 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 = 0.2500 0.2500-0.4899 ( 9020 PWs) bands (ev): -18.6935 -18.6935 -18.0075 -18.0075 -16.2520 -16.2520 -15.8825 -15.8825 -13.4975 -13.4975 -11.7921 -11.7921 -11.4989 -11.4989 -8.9901 -8.9901 -7.5932 -7.5932 -6.5172 -6.5172 -5.6838 -5.6838 -5.1199 -5.1199 -4.2679 -4.2679 -3.6876 -3.6876 -3.5003 -3.5003 -2.7948 -2.7948 -2.7078 -2.7078 -2.2318 -2.2318 -2.1304 -2.1304 -0.6660 -0.6660 -0.4416 -0.4416 0.0684 0.0684 0.3640 0.3640 0.6279 0.6279 0.9283 0.9283 0.9976 0.9976 1.1697 1.1697 1.3086 1.3086 1.6449 1.6449 2.0191 2.0191 2.1561 2.1561 2.3015 2.3015 2.5481 2.5481 2.6544 2.6544 2.6741 2.6741 2.9331 2.9331 3.0631 3.0631 4.2512 4.2512 4.5567 4.5567 6.1338 6.1338 6.4508 6.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8966 0.8966 0.6714 0.6714 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 = 0.2500-0.5000 0.0000 ( 9022 PWs) bands (ev): -18.3860 -18.3860 -18.3348 -18.3348 -16.1738 -16.1738 -16.1068 -16.1068 -12.7962 -12.7962 -12.7135 -12.7135 -10.3788 -10.3788 -10.1422 -10.1422 -7.0263 -7.0263 -6.0938 -6.0938 -5.8975 -5.8975 -5.4634 -5.4634 -4.0738 -4.0738 -3.9509 -3.9509 -3.6888 -3.6888 -2.8146 -2.8146 -2.5873 -2.5873 -2.2279 -2.2279 -1.5830 -1.5830 -1.0098 -1.0098 -0.8424 -0.8424 -0.3048 -0.3048 -0.0119 -0.0119 0.3476 0.3476 1.1079 1.1079 1.3313 1.3313 1.4408 1.4408 1.5716 1.5716 1.7049 1.7049 2.3688 2.3688 2.5082 2.5082 2.6195 2.6195 2.6271 2.6271 2.6518 2.6518 2.6807 2.6807 3.0396 3.0396 3.4784 3.4784 3.7306 3.7306 4.3165 4.3165 6.0759 6.0759 6.3599 6.3599 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 0.9913 0.9913 0.9848 0.9848 0.9135 0.9135 0.5577 0.5577 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 = 0.2500-0.5000 0.2449 ( 9048 PWs) bands (ev): -18.3859 -18.3859 -18.3348 -18.3348 -16.1737 -16.1737 -16.1068 -16.1068 -12.7961 -12.7961 -12.7135 -12.7135 -10.3788 -10.3788 -10.1421 -10.1421 -7.0264 -7.0264 -6.0931 -6.0931 -5.8974 -5.8974 -5.4637 -5.4637 -4.0750 -4.0750 -3.9592 -3.9592 -3.6884 -3.6884 -2.8141 -2.8141 -2.6034 -2.6034 -2.2365 -2.2365 -1.5829 -1.5829 -1.0090 -1.0090 -0.6474 -0.6474 -0.2995 -0.2995 0.1099 0.1099 0.3685 0.3685 1.0888 1.0888 1.3136 1.3136 1.3839 1.3839 1.5397 1.5397 1.7100 1.7100 2.3591 2.3591 2.4968 2.4968 2.5794 2.5794 2.6077 2.6077 2.6218 2.6218 2.6901 2.6901 2.9902 2.9902 3.0932 3.0932 3.6661 3.6661 3.9071 3.9071 6.4479 6.4479 6.5906 6.5906 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 0.9995 0.9995 0.9963 0.9963 0.9897 0.9897 0.3878 0.3878 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 = 0.2500-0.5000-0.4899 ( 9036 PWs) bands (ev): -18.3859 -18.3859 -18.3348 -18.3348 -16.1736 -16.1736 -16.1067 -16.1067 -12.7960 -12.7960 -12.7134 -12.7134 -10.3788 -10.3788 -10.1421 -10.1421 -7.0264 -7.0264 -6.0924 -6.0924 -5.8973 -5.8973 -5.4639 -5.4639 -4.0763 -4.0763 -3.9673 -3.9673 -3.6881 -3.6881 -2.8135 -2.8135 -2.6176 -2.6176 -2.2445 -2.2445 -1.5828 -1.5828 -1.0092 -1.0092 -0.4703 -0.4703 -0.2916 -0.2916 0.3660 0.3660 0.4778 0.4778 0.9945 0.9945 1.2044 1.2044 1.3016 1.3016 1.5249 1.5249 1.7221 1.7221 2.1991 2.1991 2.4066 2.4066 2.4845 2.4845 2.5483 2.5483 2.5901 2.5901 2.7079 2.7079 2.7376 2.7376 3.0536 3.0536 3.6459 3.6459 3.8582 3.8582 6.5433 6.5433 6.8521 6.8521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.1461 0.1461 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 9036 PWs) bands (ev): -18.3047 -18.3047 -18.2858 -18.2858 -16.3898 -16.3898 -16.3269 -16.3269 -11.6972 -11.6972 -11.6704 -11.6704 -11.6109 -11.6109 -11.3785 -11.3785 -6.7430 -6.7430 -5.5851 -5.5851 -5.4622 -5.4622 -4.9146 -4.9146 -4.0294 -4.0294 -3.9909 -3.9909 -3.2618 -3.2618 -3.2439 -3.2439 -2.8234 -2.8234 -2.4712 -2.4712 -2.3943 -2.3943 -2.1395 -2.1395 -0.8774 -0.8774 -0.3573 -0.3573 -0.0477 -0.0477 0.3723 0.3723 1.3423 1.3423 1.5285 1.5285 1.7780 1.7780 1.9718 1.9718 2.0179 2.0179 2.0266 2.0266 2.4914 2.4914 2.6404 2.6404 2.6480 2.6480 2.6967 2.6967 3.2199 3.2199 3.5372 3.5372 3.6441 3.6441 3.8793 3.8793 4.1107 4.1107 6.0117 6.0117 6.0264 6.0264 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 0.9605 0.9605 0.9329 0.9329 0.2795 0.2795 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 =-0.5000-0.5000 0.2449 ( 9052 PWs) bands (ev): -18.3046 -18.3046 -18.2858 -18.2858 -16.3897 -16.3897 -16.3269 -16.3269 -11.6972 -11.6972 -11.6704 -11.6704 -11.6108 -11.6108 -11.3784 -11.3784 -6.7429 -6.7429 -5.5855 -5.5855 -5.4625 -5.4625 -4.9141 -4.9141 -4.0301 -4.0301 -3.9918 -3.9918 -3.2620 -3.2620 -3.2440 -3.2440 -2.8209 -2.8209 -2.5117 -2.5117 -2.4013 -2.4013 -2.1392 -2.1392 -0.6831 -0.6831 -0.3538 -0.3538 0.1046 0.1046 0.3974 0.3974 1.3189 1.3189 1.4262 1.4262 1.7511 1.7511 1.9724 1.9724 2.0081 2.0081 2.0275 2.0275 2.4971 2.4971 2.5966 2.5966 2.6167 2.6167 2.6730 2.6730 2.9873 2.9873 3.4455 3.4455 3.5661 3.5661 3.6517 3.6517 3.8783 3.8783 6.0325 6.0325 6.0325 6.0325 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 0.9984 0.9984 0.9929 0.9929 0.6895 0.6895 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 =-0.5000-0.5000-0.4899 ( 9096 PWs) bands (ev): -18.3046 -18.3046 -18.2857 -18.2857 -16.3895 -16.3895 -16.3268 -16.3268 -11.6972 -11.6972 -11.6704 -11.6704 -11.6107 -11.6107 -11.3784 -11.3784 -6.7428 -6.7428 -5.5860 -5.5860 -5.4629 -5.4629 -4.9136 -4.9136 -4.0308 -4.0308 -3.9926 -3.9926 -3.2621 -3.2621 -3.2440 -3.2440 -2.8180 -2.8180 -2.5480 -2.5480 -2.4083 -2.4083 -2.1389 -2.1389 -0.5140 -0.5140 -0.3502 -0.3502 0.4250 0.4250 0.5171 0.5171 1.1144 1.1144 1.2929 1.2929 1.6911 1.6911 1.9780 1.9780 1.9995 1.9995 2.0265 2.0265 2.2769 2.2769 2.5135 2.5135 2.5394 2.5394 2.6894 2.6894 2.7355 2.7355 3.3495 3.3495 3.5610 3.5610 3.6581 3.6581 3.8773 3.8773 6.0356 6.0356 6.0371 6.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3994 0.3994 0.0220 0.0220 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 2.6838 ev ! total energy = -348.56394136 Ry Harris-Foulkes estimate = -348.56394136 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.13983927 Ry hartree contribution = 173.09257751 Ry xc contribution = -113.06112420 Ry ewald contribution = -127.45390380 Ry smearing contrib. (-TS) = -0.00165160 Ry convergence has been achieved in 18 iterations Writing output data file PtxNClx2.save init_run : 2.31s CPU 2.48s WALL ( 1 calls) electrons : 91.70s CPU 95.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.82s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 73.94s CPU 75.21s WALL ( 18 calls) sum_band : 14.83s CPU 16.03s WALL ( 18 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 19 calls) v_h : 0.03s CPU 0.02s WALL ( 19 calls) v_xc : 0.20s CPU 0.21s WALL ( 19 calls) newd : 2.54s CPU 3.72s WALL ( 19 calls) mix_rho : 0.15s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 666 calls) cegterg : 71.09s CPU 72.16s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.36s WALL ( 324 calls) addusdens : 1.33s CPU 2.41s WALL ( 18 calls) Called by *egterg: h_psi : 48.46s CPU 49.45s WALL ( 1126 calls) s_psi : 3.05s CPU 3.06s WALL ( 1126 calls) g_psi : 0.06s CPU 0.06s WALL ( 784 calls) cdiaghg : 14.94s CPU 15.11s WALL ( 1108 calls) cegterg:over : 2.24s CPU 2.22s WALL ( 784 calls) cegterg:upda : 1.53s CPU 1.44s WALL ( 784 calls) cegterg:last : 0.59s CPU 0.64s WALL ( 324 calls) cdiaghg:chol : 0.59s CPU 0.68s WALL ( 1108 calls) cdiaghg:inve : 0.42s CPU 0.42s WALL ( 1108 calls) cdiaghg:para : 0.92s CPU 0.87s WALL ( 2216 calls) Called by h_psi: h_psi:vloc : 41.39s CPU 42.30s WALL ( 1126 calls) h_psi:vnl : 6.95s CPU 7.02s WALL ( 1126 calls) add_vuspsi : 3.53s CPU 3.59s WALL ( 1126 calls) General routines calbec : 4.81s CPU 4.83s WALL ( 1450 calls) fft : 0.59s CPU 0.62s WALL ( 573 calls) ffts : 0.08s CPU 0.05s WALL ( 148 calls) fftw : 47.07s CPU 48.04s WALL ( 306496 calls) interpolate : 0.20s CPU 0.19s WALL ( 148 calls) Parallel routines fft_scatter : 31.70s CPU 32.48s WALL ( 307217 calls) PWSCF : 1m39.02s CPU 1m45.91s WALL This run was terminated on: 6:30:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=