Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:19:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized 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 60 37 10 2600 1251 188 Max 61 38 11 2605 1282 193 Sum 2161 1345 379 93641 45507 6837 bravais-lattice index = 14 lattice parameter (alat) = 8.5062 a.u. unit-cell volume = 616.3094 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 67.0000 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)= 8.506224 celldm(2)= 1.000000 celldm(3)= 1.156266 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.156266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.864853 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Na 9.00 22.98980 Na( 1.00) Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1729706), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3459412), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1729706), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3459412), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1729706), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3459412), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1729706), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3459412), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1729706), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3459412), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1729706), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3459412), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1729706), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3459412), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1729706), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3459412), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1729706), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3459412), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1729706), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3459412), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1729706), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3459412), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1729706), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3459412), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 93641 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 45507 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 316, 44) NL pseudopotentials 0.22 Mb ( 158, 90) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 316, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.12 Mb ( 90, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.98716, renormalised to 36.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 6.5 secs total energy = -284.20826597 Ry Harris-Foulkes estimate = -284.93765738 Ry estimated scf accuracy < 0.94596164 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 3.6 total cpu time spent up to now is 10.2 secs total energy = -284.25421686 Ry Harris-Foulkes estimate = -285.17144352 Ry estimated scf accuracy < 2.07918304 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.6 secs total energy = -284.68024145 Ry Harris-Foulkes estimate = -284.69168965 Ry estimated scf accuracy < 0.02588579 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 4.5 total cpu time spent up to now is 17.6 secs total energy = -284.68858489 Ry Harris-Foulkes estimate = -284.69127505 Ry estimated scf accuracy < 0.00638842 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.6 total cpu time spent up to now is 20.8 secs total energy = -284.68989978 Ry Harris-Foulkes estimate = -284.68995271 Ry estimated scf accuracy < 0.00027672 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 3.8 total cpu time spent up to now is 24.5 secs total energy = -284.68996083 Ry Harris-Foulkes estimate = -284.68996150 Ry estimated scf accuracy < 0.00000472 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.6 total cpu time spent up to now is 28.4 secs total energy = -284.68996357 Ry Harris-Foulkes estimate = -284.68996346 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-10, avg # of iterations = 2.2 total cpu time spent up to now is 31.8 secs total energy = -284.68996366 Ry Harris-Foulkes estimate = -284.68996365 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 3.4 total cpu time spent up to now is 35.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -46.7990 -46.7990 -46.7960 -46.7960 -18.8625 -18.8625 -18.8407 -18.8407 -18.6939 -18.6939 -18.6688 -18.6688 -18.6682 -18.6682 -18.6543 -18.6543 -9.2497 -9.2497 -2.1463 -2.1463 -1.1442 -1.1442 1.3187 1.3187 1.7772 1.7772 1.8285 1.8285 1.8333 1.8333 2.0165 2.0165 2.8275 2.8275 3.5093 3.5093 8.3122 8.3122 10.4627 10.4627 10.7090 10.7090 11.3645 11.3645 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 0.0000 0.0000 k = 0.0000 0.0000 0.1730 ( 5702 PWs) bands (ev): -46.7989 -46.7989 -46.7962 -46.7962 -18.8609 -18.8609 -18.8428 -18.8428 -18.6920 -18.6920 -18.6708 -18.6708 -18.6677 -18.6677 -18.6556 -18.6556 -9.1712 -9.1712 -3.2071 -3.2071 0.1099 0.1099 0.8327 0.8327 1.0449 1.0449 1.6719 1.6719 2.4034 2.4034 2.9782 2.9782 3.3940 3.3940 3.5156 3.5156 8.0614 8.0614 9.1644 9.1644 9.5519 9.5519 11.1570 11.1570 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 0.0000 0.0000 k = 0.0000 0.0000 0.3459 ( 5708 PWs) bands (ev): -46.7985 -46.7985 -46.7966 -46.7966 -18.8571 -18.8571 -18.8467 -18.8467 -18.6876 -18.6876 -18.6758 -18.6758 -18.6653 -18.6653 -18.6579 -18.6579 -9.0312 -9.0312 -4.0721 -4.0721 0.4147 0.4147 0.6133 0.6133 1.3619 1.3619 1.7121 1.7121 2.4818 2.4818 3.5153 3.5153 4.1842 4.1842 4.5922 4.5922 7.5677 7.5677 7.8688 7.8688 7.9508 7.9508 10.3009 10.3009 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5667 PWs) bands (ev): -46.7989 -46.7989 -46.7961 -46.7961 -18.8618 -18.8618 -18.8423 -18.8423 -18.6931 -18.6931 -18.6717 -18.6717 -18.6668 -18.6668 -18.6557 -18.6557 -9.2336 -9.2336 -2.1354 -2.1354 -1.1143 -1.1143 1.2528 1.2528 1.6609 1.6609 1.7708 1.7708 1.8245 1.8245 2.2387 2.2387 2.8309 2.8309 3.5332 3.5332 8.5754 8.5754 10.0875 10.0875 10.4204 10.4204 10.6186 10.6186 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 0.0000 0.0000 k = 0.0000 0.1650 0.1730 ( 5688 PWs) bands (ev): -46.7987 -46.7987 -46.7963 -46.7963 -18.8604 -18.8604 -18.8441 -18.8441 -18.6915 -18.6915 -18.6732 -18.6732 -18.6665 -18.6665 -18.6566 -18.6566 -9.1556 -9.1556 -3.1886 -3.1886 0.1275 0.1275 0.7648 0.7648 0.9884 0.9884 1.8132 1.8132 2.4042 2.4042 2.9675 2.9675 3.3525 3.3525 3.5508 3.5508 8.3440 8.3440 8.7602 8.7602 9.3637 9.3637 10.9107 10.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3459 ( 5700 PWs) bands (ev): -46.7984 -46.7984 -46.7966 -46.7966 -18.8570 -18.8570 -18.8477 -18.8477 -18.6876 -18.6876 -18.6775 -18.6775 -18.6646 -18.6646 -18.6585 -18.6585 -9.0166 -9.0166 -4.0512 -4.0512 0.3444 0.3444 0.5547 0.5547 1.4146 1.4146 1.8635 1.8635 2.4932 2.4932 3.5350 3.5350 4.1369 4.1369 4.5528 4.5528 7.2749 7.2749 7.7703 7.7703 8.1805 8.1805 10.3080 10.3080 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5709 PWs) bands (ev): -46.7985 -46.7985 -46.7965 -46.7965 -18.8598 -18.8598 -18.8464 -18.8464 -18.6910 -18.6910 -18.6765 -18.6765 -18.6661 -18.6661 -18.6586 -18.6586 -9.1971 -9.1971 -2.1105 -2.1105 -1.0448 -1.0448 1.0553 1.0553 1.5597 1.5597 1.7061 1.7061 1.7863 1.7863 2.5725 2.5725 2.9154 2.9154 3.6275 3.6275 8.2346 8.2346 9.4469 9.4469 9.9887 9.9887 10.5390 10.5390 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 0.0000 0.0000 k = 0.0000 0.3299 0.1730 ( 5704 PWs) bands (ev): -46.7984 -46.7984 -46.7966 -46.7966 -18.8588 -18.8588 -18.8476 -18.8476 -18.6898 -18.6898 -18.6778 -18.6778 -18.6653 -18.6653 -18.6592 -18.6592 -9.1203 -9.1203 -3.1471 -3.1471 0.1736 0.1736 0.5844 0.5844 0.9235 0.9235 2.0832 2.0832 2.4053 2.4053 3.0150 3.0150 3.2799 3.2799 3.6536 3.6536 7.6299 7.6299 8.9605 8.9605 9.1400 9.1400 10.4096 10.4096 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 0.0000 0.0000 k = 0.0000 0.3299 0.3459 ( 5709 PWs) bands (ev): -46.7981 -46.7981 -46.7968 -46.7968 -18.8568 -18.8568 -18.8502 -18.8502 -18.6875 -18.6875 -18.6810 -18.6810 -18.6637 -18.6637 -18.6599 -18.6599 -8.9835 -8.9835 -4.0044 -4.0044 0.1570 0.1570 0.4934 0.4934 1.5124 1.5124 2.2148 2.2148 2.5677 2.5677 3.6055 3.6055 4.0322 4.0322 4.4803 4.4803 6.3892 6.3892 7.5469 7.5469 8.8967 8.8967 10.2695 10.2695 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5750 PWs) bands (ev): -46.7981 -46.7981 -46.7969 -46.7969 -18.8572 -18.8572 -18.8507 -18.8507 -18.6881 -18.6881 -18.6814 -18.6814 -18.6658 -18.6658 -18.6607 -18.6607 -9.1677 -9.1677 -2.0902 -2.0902 -0.9864 -0.9864 0.8923 0.8923 1.5084 1.5084 1.6620 1.6620 1.7528 1.7528 2.6415 2.6415 3.2375 3.2375 3.8022 3.8022 7.0726 7.0726 9.4736 9.4736 10.0375 10.0375 10.5612 10.5620 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 0.0000 0.0000 k = 0.0000 0.4949 0.1730 ( 5713 PWs) bands (ev): -46.7980 -46.7980 -46.7969 -46.7969 -18.8567 -18.8567 -18.8514 -18.8514 -18.6877 -18.6877 -18.6820 -18.6820 -18.6651 -18.6651 -18.6606 -18.6606 -9.0918 -9.0918 -3.1141 -3.1141 0.2363 0.2363 0.4145 0.4145 0.8896 0.8896 2.2346 2.2346 2.3897 2.3897 3.1254 3.1254 3.3199 3.3199 3.8101 3.8101 6.6332 6.6332 8.9216 8.9216 9.3781 9.3781 9.9976 9.9976 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 0.0000 0.0000 k = 0.0000 0.4949 0.3459 ( 5699 PWs) bands (ev): -46.7978 -46.7978 -46.7970 -46.7970 -18.8562 -18.8562 -18.8524 -18.8524 -18.6872 -18.6872 -18.6837 -18.6837 -18.6638 -18.6638 -18.6603 -18.6603 -8.9567 -8.9567 -3.9671 -3.9671 0.0121 0.0121 0.4627 0.4627 1.5741 1.5741 2.3648 2.3648 2.9148 2.9148 3.7095 3.7095 3.9564 3.9564 4.4106 4.4106 5.5143 5.5143 7.3790 7.3790 9.4913 9.4913 10.0672 10.0672 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5701 PWs) bands (ev): -46.7986 -46.7986 -46.7964 -46.7964 -18.8605 -18.8605 -18.8452 -18.8452 -18.6917 -18.6917 -18.6751 -18.6751 -18.6662 -18.6662 -18.6579 -18.6579 -9.2073 -9.2073 -2.1175 -2.1175 -1.0645 -1.0645 1.1268 1.1268 1.5872 1.5872 1.6785 1.6785 1.8107 1.8107 2.5272 2.5272 2.8447 2.8447 3.5929 3.5929 8.6225 8.6225 9.6023 9.6023 9.9179 9.9179 10.3760 10.3760 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 0.0000 0.0000 k = 0.1429 0.2474 0.1730 ( 5699 PWs) bands (ev): -46.7985 -46.7985 -46.7965 -46.7965 -18.8594 -18.8594 -18.8465 -18.8465 -18.6906 -18.6906 -18.6764 -18.6764 -18.6659 -18.6659 -18.6581 -18.6581 -9.1301 -9.1301 -3.1588 -3.1588 0.1607 0.1607 0.6453 0.6453 0.9237 0.9237 2.0227 2.0227 2.4021 2.4021 2.9832 2.9832 3.2998 3.2998 3.6177 3.6177 8.0526 8.0526 8.8210 8.8210 9.0931 9.0931 10.6517 10.6517 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 0.0000 0.0000 k = 0.1429 0.2474 0.3459 ( 5707 PWs) bands (ev): -46.7982 -46.7982 -46.7968 -46.7968 -18.8570 -18.8570 -18.8493 -18.8493 -18.6878 -18.6878 -18.6798 -18.6798 -18.6643 -18.6643 -18.6591 -18.6591 -8.9928 -8.9928 -4.0174 -4.0174 0.2203 0.2203 0.4931 0.4931 1.4878 1.4878 2.1291 2.1291 2.5189 2.5189 3.5778 3.5778 4.0701 4.0701 4.4951 4.4951 6.7222 6.7222 7.5262 7.5262 8.7045 8.7045 10.3212 10.3212 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5713 PWs) bands (ev): -46.7982 -46.7982 -46.7968 -46.7968 -18.8581 -18.8581 -18.8493 -18.8493 -18.6893 -18.6893 -18.6795 -18.6795 -18.6657 -18.6657 -18.6603 -18.6603 -9.1743 -9.1743 -2.0949 -2.0949 -1.0000 -1.0000 0.9832 0.9832 1.5226 1.5226 1.5608 1.5608 1.7833 1.7833 2.7372 2.7372 3.0727 3.0727 3.7106 3.7106 7.6241 7.6241 9.2566 9.2566 9.9576 9.9576 10.3389 10.3389 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 0.0000 0.0000 k = 0.1429 0.4124 0.1730 ( 5708 PWs) bands (ev): -46.7981 -46.7981 -46.7968 -46.7968 -18.8575 -18.8575 -18.8502 -18.8502 -18.6889 -18.6889 -18.6803 -18.6803 -18.6653 -18.6653 -18.6602 -18.6602 -9.0982 -9.0982 -3.1216 -3.1216 0.2166 0.2166 0.5009 0.5009 0.8464 0.8464 2.2175 2.2175 2.4051 2.4051 3.1168 3.1168 3.2558 3.2558 3.7311 3.7311 7.1123 7.1123 8.6015 8.6015 9.3959 9.3959 10.2227 10.2227 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 0.0000 0.0000 k = 0.1429 0.4124 0.3459 ( 5719 PWs) bands (ev): -46.7979 -46.7979 -46.7970 -46.7970 -18.8565 -18.8565 -18.8518 -18.8518 -18.6881 -18.6881 -18.6820 -18.6820 -18.6646 -18.6646 -18.6598 -18.6598 -8.9628 -8.9628 -3.9755 -3.9755 0.0826 0.0826 0.4238 0.4238 1.5634 1.5634 2.3992 2.3992 2.7266 2.7266 3.6444 3.6444 4.0015 4.0015 4.4162 4.4162 5.9382 5.9382 7.1835 7.1835 9.4382 9.4382 10.2414 10.2414 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5715 PWs) bands (ev): -46.7978 -46.7978 -46.7971 -46.7971 -18.8562 -18.8562 -18.8520 -18.8520 -18.6877 -18.6877 -18.6820 -18.6820 -18.6656 -18.6656 -18.6612 -18.6612 -9.1596 -9.1596 -2.0848 -2.0848 -0.9703 -0.9703 0.9259 0.9259 1.4771 1.4771 1.5244 1.5244 1.7696 1.7696 2.7386 2.7386 3.3133 3.3133 3.7931 3.7931 7.0621 7.0621 9.0229 9.0229 9.8708 9.8708 10.3951 10.3951 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 0.0000 0.0000 k = 0.1429 0.5774 0.1730 ( 5710 PWs) bands (ev): -46.7978 -46.7978 -46.7971 -46.7971 -18.8561 -18.8561 -18.8524 -18.8524 -18.6881 -18.6881 -18.6821 -18.6821 -18.6656 -18.6656 -18.6605 -18.6605 -9.0840 -9.0840 -3.1053 -3.1053 0.2650 0.2650 0.4152 0.4152 0.8130 0.8130 2.2784 2.2784 2.3927 2.3927 3.1505 3.1505 3.3588 3.3588 3.8015 3.8015 6.6368 6.6368 8.4090 8.4090 9.6264 9.6264 9.8970 9.8970 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 0.0000 0.0000 k = 0.1429 0.5774 0.3459 ( 5716 PWs) bands (ev): -46.7977 -46.7977 -46.7972 -46.7972 -18.8560 -18.8560 -18.8532 -18.8532 -18.6885 -18.6885 -18.6826 -18.6826 -18.6652 -18.6652 -18.6597 -18.6597 -8.9494 -8.9494 -3.9570 -3.9570 0.0262 0.0262 0.3936 0.3936 1.5919 1.5919 2.4282 2.4282 3.0134 3.0134 3.6420 3.6420 4.0174 4.0174 4.3561 4.3561 5.5126 5.5126 7.0258 7.0258 9.8343 9.8343 10.0353 10.0353 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 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5707 PWs) bands (ev): -46.7977 -46.7977 -46.7972 -46.7972 -18.8560 -18.8560 -18.8524 -18.8524 -18.6883 -18.6883 -18.6815 -18.6815 -18.6655 -18.6655 -18.6616 -18.6616 -9.1561 -9.1561 -2.0826 -2.0826 -0.9634 -0.9634 1.0389 1.0389 1.3009 1.3009 1.5181 1.5181 1.7688 1.7688 2.8436 2.8436 3.3465 3.3465 3.6926 3.6926 7.4796 7.4796 8.2874 8.2874 9.9148 9.9148 10.2349 10.2349 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 0.0000 0.0000 k = 0.2857 0.4949 0.1730 ( 5707 PWs) bands (ev): -46.7977 -46.7977 -46.7972 -46.7972 -18.8559 -18.8559 -18.8528 -18.8528 -18.6887 -18.6887 -18.6815 -18.6815 -18.6658 -18.6658 -18.6607 -18.6607 -9.0806 -9.0806 -3.1014 -3.1014 0.2682 0.2682 0.4935 0.4935 0.7056 0.7056 2.2962 2.2962 2.4089 2.4089 3.1849 3.1849 3.3723 3.3723 3.7170 3.7170 7.0082 7.0082 7.7785 7.7785 9.7069 9.7069 9.9584 9.9584 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 0.0000 0.0000 k = 0.2857 0.4949 0.3459 ( 5718 PWs) bands (ev): -46.7976 -46.7976 -46.7973 -46.7973 -18.8557 -18.8557 -18.8536 -18.8536 -18.6893 -18.6893 -18.6814 -18.6814 -18.6664 -18.6664 -18.6594 -18.6594 -8.9462 -8.9462 -3.9526 -3.9526 0.0894 0.0894 0.3013 0.3013 1.6015 1.6015 2.4914 2.4914 3.0174 3.0174 3.5584 3.5584 4.0546 4.0546 4.3205 4.3205 5.8466 5.8466 6.5383 6.5383 9.9831 9.9832 10.2162 10.2162 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 0.0000 0.0000 k = 0.0000 0.1650-0.1730 ( 5688 PWs) bands (ev): -46.7987 -46.7987 -46.7963 -46.7963 -18.8604 -18.8604 -18.8440 -18.8440 -18.6916 -18.6916 -18.6731 -18.6731 -18.6668 -18.6668 -18.6563 -18.6563 -9.1556 -9.1556 -3.1887 -3.1887 0.1280 0.1280 0.7627 0.7627 0.9884 0.9884 1.8156 1.8156 2.4021 2.4021 2.9666 2.9666 3.3581 3.3581 3.5485 3.5485 8.3529 8.3529 8.7787 8.7787 9.3541 9.3541 10.9406 10.9406 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 0.0000 0.0000 k = 0.0000 0.1650-0.3459 ( 5700 PWs) bands (ev): -46.7984 -46.7984 -46.7966 -46.7966 -18.8571 -18.8571 -18.8476 -18.8476 -18.6877 -18.6877 -18.6774 -18.6774 -18.6648 -18.6648 -18.6583 -18.6583 -9.0166 -9.0166 -4.0512 -4.0512 0.3439 0.3439 0.5549 0.5549 1.4142 1.4142 1.8645 1.8645 2.4924 2.4924 3.5342 3.5342 4.1395 4.1395 4.5526 4.5526 7.2825 7.2825 7.7710 7.7710 8.1709 8.1709 10.3148 10.3148 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 0.0000 0.0000 k = 0.0000 0.3299-0.1730 ( 5704 PWs) bands (ev): -46.7984 -46.7984 -46.7966 -46.7966 -18.8591 -18.8591 -18.8474 -18.8474 -18.6902 -18.6902 -18.6776 -18.6776 -18.6660 -18.6660 -18.6582 -18.6582 -9.1203 -9.1203 -3.1474 -3.1474 0.1775 0.1775 0.5754 0.5754 0.9241 0.9241 2.0953 2.0953 2.3926 2.3926 3.0049 3.0049 3.3021 3.3021 3.6520 3.6520 7.6653 7.6653 9.0225 9.0225 9.1387 9.1387 10.1806 10.1806 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 0.0000 0.0000 k = 0.0000 0.3299-0.3459 ( 5709 PWs) bands (ev): -46.7981 -46.7981 -46.7968 -46.7968 -18.8571 -18.8571 -18.8499 -18.8499 -18.6880 -18.6880 -18.6806 -18.6806 -18.6644 -18.6644 -18.6590 -18.6590 -8.9835 -8.9835 -4.0045 -4.0045 0.1557 0.1557 0.4938 0.4938 1.5111 1.5111 2.2202 2.2202 2.5613 2.5613 3.5984 3.5984 4.0497 4.0497 4.4797 4.4797 6.3977 6.3977 7.5432 7.5432 8.8900 8.8900 10.3340 10.3340 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 0.0000 0.0000 k = 0.0000 0.4949-0.1730 ( 5713 PWs) bands (ev): -46.7980 -46.7980 -46.7969 -46.7969 -18.8571 -18.8571 -18.8511 -18.8511 -18.6882 -18.6882 -18.6817 -18.6817 -18.6656 -18.6656 -18.6599 -18.6599 -9.0918 -9.0918 -3.1143 -3.1143 0.2435 0.2435 0.4043 0.4043 0.8899 0.8899 2.2478 2.2478 2.3765 2.3765 3.1120 3.1120 3.3371 3.3371 3.8140 3.8140 6.6435 6.6435 8.9151 8.9151 9.6131 9.6131 9.6846 9.6846 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 0.0000 0.0000 k = 0.0000 0.4949-0.3459 ( 5699 PWs) bands (ev): -46.7979 -46.7979 -46.7970 -46.7970 -18.8565 -18.8565 -18.8522 -18.8522 -18.6876 -18.6876 -18.6833 -18.6833 -18.6642 -18.6642 -18.6597 -18.6597 -8.9567 -8.9567 -3.9672 -3.9672 0.0114 0.0114 0.4629 0.4629 1.5733 1.5733 2.3675 2.3675 2.9091 2.9091 3.6890 3.6890 3.9906 3.9906 4.4100 4.4100 5.5118 5.5118 7.3770 7.3770 9.5098 9.5098 10.1051 10.1051 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 0.0000 0.0000 k =-0.1429 0.4124-0.1730 ( 5708 PWs) bands (ev): -46.7981 -46.7981 -46.7968 -46.7968 -18.8578 -18.8578 -18.8500 -18.8500 -18.6892 -18.6892 -18.6801 -18.6801 -18.6657 -18.6657 -18.6596 -18.6596 -9.0982 -9.0982 -3.1218 -3.1218 0.2202 0.2202 0.4941 0.4941 0.8474 0.8474 2.2269 2.2269 2.3953 2.3953 3.1015 3.1015 3.2758 3.2758 3.7324 3.7324 7.1270 7.1270 8.5963 8.5963 9.4819 9.4819 10.0276 10.0276 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 0.0000 0.0000 k =-0.1429 0.4124-0.3459 ( 5719 PWs) bands (ev): -46.7979 -46.7979 -46.7970 -46.7970 -18.8567 -18.8567 -18.8516 -18.8516 -18.6883 -18.6883 -18.6818 -18.6818 -18.6649 -18.6649 -18.6594 -18.6594 -8.9628 -8.9628 -3.9756 -3.9756 0.0819 0.0819 0.4241 0.4241 1.5627 1.5627 2.4028 2.4028 2.7212 2.7212 3.6367 3.6367 4.0179 4.0179 4.4157 4.4157 5.9398 5.9398 7.1802 7.1802 9.4475 9.4475 10.3737 10.3740 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 0.0000 0.0000 the Fermi energy is 5.0241 ev ! total energy = -284.68996367 Ry Harris-Foulkes estimate = -284.68996367 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.63044579 Ry hartree contribution = 102.79121381 Ry xc contribution = -62.44285653 Ry ewald contribution = -151.40787515 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na2PtC2.save init_run : 1.39s CPU 1.53s WALL ( 1 calls) electrons : 30.54s CPU 32.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.09s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.94s CPU 27.68s WALL ( 9 calls) sum_band : 4.06s CPU 4.15s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.47s CPU 0.49s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 608 calls) cegterg : 25.08s CPU 25.46s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.39s WALL ( 288 calls) addusdens : 0.42s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 17.53s CPU 17.78s WALL ( 1282 calls) s_psi : 0.42s CPU 0.51s WALL ( 1282 calls) g_psi : 0.05s CPU 0.04s WALL ( 962 calls) cdiaghg : 5.54s CPU 5.59s WALL ( 1250 calls) cegterg:over : 0.76s CPU 0.76s WALL ( 962 calls) cegterg:upda : 0.76s CPU 0.73s WALL ( 962 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 288 calls) cdiaghg:chol : 0.33s CPU 0.34s WALL ( 1250 calls) cdiaghg:inve : 0.18s CPU 0.16s WALL ( 1250 calls) cdiaghg:para : 0.36s CPU 0.32s WALL ( 2500 calls) Called by h_psi: h_psi:vloc : 15.97s CPU 16.32s WALL ( 1282 calls) h_psi:vnl : 1.49s CPU 1.40s WALL ( 1282 calls) add_vuspsi : 0.70s CPU 0.62s WALL ( 1282 calls) General routines calbec : 0.98s CPU 0.98s WALL ( 1570 calls) fft : 0.11s CPU 0.11s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 17.61s CPU 17.94s WALL ( 170940 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.72s CPU 5.93s WALL ( 171310 calls) PWSCF : 34.90s CPU 41.63s WALL This run was terminated on: 16:19:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=