Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:47 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 77 29 8 3381 778 122 Max 78 30 9 3386 800 125 Sum 2791 1069 313 121775 28409 4461 bravais-lattice index = 14 lattice parameter (alat) = 9.6815 a.u. unit-cell volume = 800.4340 (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 = 41.0000 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)= 9.681482 celldm(2)= 1.000000 celldm(3)= 1.018520 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 1.018520 ) 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 0.981817 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 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 K 9.00 39.09830 K( 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= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1963634), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3927269), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1963634), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3927269), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1963634), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3927269), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1963634), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3927269), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1963634), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3927269), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1963634), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3927269), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1963634), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3927269), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1963634), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3927269), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1963634), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3927269), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1963634), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3927269), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 121775 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 28409 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 216, 44) NL pseudopotentials 0.21 Mb ( 108, 130) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3384) G-vector shells 0.01 Mb ( 1571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 216, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 130, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.96208, renormalised to 36.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 7.3 secs total energy = -207.11487206 Ry Harris-Foulkes estimate = -207.89620448 Ry estimated scf accuracy < 1.01166755 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.6 total cpu time spent up to now is 10.5 secs total energy = -207.19269751 Ry Harris-Foulkes estimate = -208.00261027 Ry estimated scf accuracy < 1.74746197 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.9 total cpu time spent up to now is 13.2 secs total energy = -207.58082490 Ry Harris-Foulkes estimate = -207.60888191 Ry estimated scf accuracy < 0.06375791 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.2 secs total energy = -207.59933993 Ry Harris-Foulkes estimate = -207.60457335 Ry estimated scf accuracy < 0.01294337 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 2.9 total cpu time spent up to now is 18.8 secs total energy = -207.60149054 Ry Harris-Foulkes estimate = -207.60147290 Ry estimated scf accuracy < 0.00023306 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 6.7 total cpu time spent up to now is 23.1 secs total energy = -207.60159250 Ry Harris-Foulkes estimate = -207.60160869 Ry estimated scf accuracy < 0.00004144 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.5 total cpu time spent up to now is 25.6 secs total energy = -207.60160241 Ry Harris-Foulkes estimate = -207.60160257 Ry estimated scf accuracy < 0.00000136 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.3 total cpu time spent up to now is 28.5 secs total energy = -207.60160300 Ry Harris-Foulkes estimate = -207.60160301 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 2.1 total cpu time spent up to now is 31.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3501 PWs) bands (ev): -25.0921 -25.0921 -25.0469 -25.0469 -8.9623 -8.9623 -8.7105 -8.7105 -8.6999 -8.6999 -8.5511 -8.5511 -8.4628 -8.4628 -8.4401 -8.4401 -8.4224 -8.4224 -1.2687 -1.2687 -0.1800 -0.1800 2.1732 2.1732 2.2237 2.2237 2.2456 2.2456 2.5600 2.5600 3.0109 3.0109 3.5296 3.5296 4.1978 4.1978 8.8742 8.8742 9.3443 9.3443 10.0393 10.0393 10.4731 10.4732 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 0.1964 ( 3500 PWs) bands (ev): -25.0887 -25.0887 -25.0500 -25.0500 -8.9406 -8.9406 -8.7263 -8.7263 -8.6844 -8.6844 -8.5400 -8.5400 -8.4851 -8.4851 -8.4331 -8.4331 -8.3847 -8.3847 -2.2194 -2.2194 0.9668 0.9668 1.4688 1.4688 1.6230 1.6230 2.7728 2.7728 3.0367 3.0367 3.5606 3.5606 3.9779 3.9779 4.1974 4.1974 8.6314 8.6314 8.8358 8.8358 9.1544 9.1544 9.8126 9.8126 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 0.3927 ( 3560 PWs) bands (ev): -25.0818 -25.0818 -25.0570 -25.0570 -8.9012 -8.9012 -8.7612 -8.7612 -8.6542 -8.6542 -8.5151 -8.5151 -8.5143 -8.5143 -8.4583 -8.4583 -8.2935 -8.2935 -3.0137 -3.0137 1.0565 1.0565 1.2174 1.2174 2.1591 2.1591 2.9114 2.9114 3.1422 3.1422 4.1773 4.1773 4.6699 4.6699 5.0694 5.0694 7.4223 7.4223 7.7907 7.7907 8.6012 8.6012 10.3232 10.3232 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 0.1925-0.0000 ( 3547 PWs) bands (ev): -25.0892 -25.0892 -25.0494 -25.0494 -8.9919 -8.9919 -8.7990 -8.7990 -8.6584 -8.6584 -8.5628 -8.5628 -8.5333 -8.5333 -8.4371 -8.4371 -8.2740 -8.2740 -1.2577 -1.2577 -0.1508 -0.1508 2.0319 2.0319 2.2216 2.2216 2.3310 2.3310 2.5603 2.5603 3.1993 3.1993 3.5316 3.5316 4.2055 4.2055 8.3444 8.3444 9.1450 9.1450 9.9003 9.9003 10.4945 10.4945 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 0.1925 0.1964 ( 3537 PWs) bands (ev): -25.0862 -25.0862 -25.0522 -25.0522 -8.9784 -8.9784 -8.7868 -8.7868 -8.6589 -8.6589 -8.5506 -8.5506 -8.5207 -8.5207 -8.4461 -8.4461 -8.2613 -8.2613 -2.2012 -2.2012 0.9874 0.9874 1.4514 1.4514 1.6158 1.6158 2.8591 2.8591 3.0575 3.0575 3.5966 3.5966 3.9797 3.9797 4.2057 4.2057 8.1506 8.1506 8.8364 8.8364 8.9847 8.9847 10.5061 10.5061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3927 ( 3552 PWs) bands (ev): -25.0800 -25.0800 -25.0581 -25.0581 -8.9485 -8.9485 -8.7917 -8.7917 -8.6480 -8.6480 -8.5453 -8.5453 -8.4975 -8.4975 -8.4605 -8.4605 -8.2165 -8.2165 -2.9922 -2.9922 1.0425 1.0425 1.2110 1.2110 2.2001 2.2001 3.0150 3.0150 3.1497 3.1497 4.1924 4.1924 4.6580 4.6580 5.0577 5.0577 7.2195 7.2195 7.7076 7.7076 8.8153 8.8153 10.4396 10.4396 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 0.3849-0.0000 ( 3527 PWs) bands (ev): -25.0816 -25.0816 -25.0557 -25.0557 -9.0962 -9.0962 -8.8289 -8.8289 -8.6525 -8.6525 -8.5893 -8.5893 -8.5105 -8.5105 -8.4413 -8.4413 -8.1524 -8.1524 -1.2360 -1.2360 -0.0918 -0.0918 1.9254 1.9254 2.2642 2.2642 2.3480 2.3480 2.5591 2.5591 3.4780 3.4780 3.5829 3.5829 4.2274 4.2274 7.6014 7.6014 8.8869 8.8869 9.5185 9.5185 10.5900 10.5900 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 0.3849 0.1964 ( 3558 PWs) bands (ev): -25.0797 -25.0797 -25.0576 -25.0576 -9.0769 -9.0769 -8.8136 -8.8136 -8.6637 -8.6637 -8.5710 -8.5710 -8.5105 -8.5105 -8.4430 -8.4430 -8.1416 -8.1416 -2.1652 -2.1652 1.0331 1.0331 1.4090 1.4090 1.6308 1.6308 2.9884 2.9884 3.1111 3.1111 3.7083 3.7083 3.9615 3.9615 4.2368 4.2368 7.4241 7.4241 8.8021 8.8021 8.9390 8.9390 10.4492 10.4492 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 0.3849 0.3927 ( 3558 PWs) bands (ev): -25.0756 -25.0756 -25.0613 -25.0613 -9.0338 -9.0338 -8.8206 -8.8206 -8.6584 -8.6584 -8.5697 -8.5697 -8.4972 -8.4972 -8.4496 -8.4496 -8.0999 -8.0999 -2.9496 -2.9496 1.0004 1.0004 1.2270 1.2270 2.2711 2.2711 3.1369 3.1369 3.2894 3.2894 4.2275 4.2275 4.6367 4.6367 5.0270 5.0270 6.6927 6.6927 7.7333 7.7333 9.2097 9.2097 10.3708 10.3708 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 = 0.0000-0.5774 0.0000 ( 3548 PWs) bands (ev): -25.0756 -25.0756 -25.0612 -25.0612 -9.1521 -9.1521 -8.8258 -8.8258 -8.6534 -8.6534 -8.5974 -8.5974 -8.4925 -8.4925 -8.4445 -8.4445 -8.1133 -8.1133 -1.2255 -1.2255 -0.0623 -0.0623 1.9064 1.9064 2.2865 2.2865 2.3453 2.3453 2.5567 2.5567 3.4912 3.4912 3.7193 3.7193 4.2469 4.2469 7.2916 7.2916 8.7782 8.7783 9.3566 9.3566 10.4499 10.4499 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 = 0.0000-0.5774 0.1964 ( 3560 PWs) bands (ev): -25.0746 -25.0746 -25.0621 -25.0621 -9.1182 -9.1182 -8.8283 -8.8283 -8.6628 -8.6628 -8.5929 -8.5929 -8.4946 -8.4946 -8.4425 -8.4425 -8.0889 -8.0889 -2.1489 -2.1489 1.0687 1.0687 1.3676 1.3676 1.6445 1.6445 3.0090 3.0090 3.1643 3.1643 3.7976 3.7976 3.9432 3.9432 4.2601 4.2601 7.1712 7.1712 8.7925 8.7925 8.9465 8.9465 9.9558 9.9558 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 = 0.0000-0.5774 0.3927 ( 3546 PWs) bands (ev): -25.0724 -25.0724 -25.0639 -25.0639 -9.0644 -9.0644 -8.8408 -8.8408 -8.6572 -8.6572 -8.5947 -8.5947 -8.4848 -8.4848 -8.4529 -8.4529 -8.0442 -8.0442 -2.9290 -2.9290 0.9748 0.9748 1.2417 1.2417 2.3014 2.3014 3.1365 3.1365 3.4430 3.4430 4.2454 4.2454 4.6393 4.6393 5.0104 5.0104 6.4281 6.4281 7.7720 7.7720 9.4773 9.4773 9.8257 9.8257 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 = 0.1667 0.2887-0.0000 ( 3540 PWs) bands (ev): -25.0838 -25.0838 -25.0539 -25.0539 -9.0703 -9.0703 -8.8244 -8.8244 -8.6602 -8.6602 -8.5693 -8.5693 -8.5246 -8.5246 -8.4409 -8.4409 -8.1776 -8.1776 -1.2415 -1.2415 -0.1063 -0.1063 1.9537 1.9537 2.2339 2.2339 2.3514 2.3514 2.5619 2.5619 3.4465 3.4465 3.5380 3.5380 4.2176 4.2176 7.8087 7.8087 8.8319 8.8319 9.7224 9.7224 10.6477 10.6477 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 = 0.1667 0.2887 0.1964 ( 3538 PWs) bands (ev): -25.0816 -25.0816 -25.0559 -25.0559 -9.0430 -9.0430 -8.8246 -8.8246 -8.6665 -8.6665 -8.5619 -8.5619 -8.5132 -8.5132 -8.4459 -8.4459 -8.1599 -8.1599 -2.1750 -2.1750 1.0262 1.0262 1.4162 1.4162 1.6153 1.6153 2.9484 2.9484 3.1099 3.1099 3.6717 3.6717 3.9777 3.9777 4.2240 4.2240 7.6773 7.6773 8.6825 8.6825 9.0715 9.0715 10.2321 10.2321 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 = 0.1667 0.2887 0.3927 ( 3560 PWs) bands (ev): -25.0770 -25.0770 -25.0603 -25.0603 -9.0043 -9.0043 -8.8242 -8.8242 -8.6685 -8.6685 -8.5565 -8.5565 -8.4964 -8.4964 -8.4512 -8.4512 -8.1223 -8.1223 -2.9604 -2.9604 1.0179 1.0179 1.2116 1.2116 2.2540 2.2540 3.1262 3.1262 3.2241 3.2241 4.2131 4.2131 4.6474 4.6474 5.0409 5.0409 6.9025 6.9025 7.6394 7.6394 9.1500 9.1500 10.2788 10.2788 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 = 0.1667 0.4811-0.0000 ( 3543 PWs) bands (ev): -25.0758 -25.0758 -25.0610 -25.0610 -9.1580 -9.1580 -8.8148 -8.8148 -8.6757 -8.6757 -8.5633 -8.5633 -8.5027 -8.5027 -8.4461 -8.4461 -8.1187 -8.1187 -1.2260 -1.2260 -0.0609 -0.0609 1.9479 1.9479 2.2164 2.2164 2.3602 2.3602 2.5646 2.5646 3.5165 3.5165 3.7050 3.7050 4.2262 4.2262 7.4483 7.4483 8.4123 8.4123 9.6683 9.6683 10.5468 10.5468 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 = 0.1667 0.4811 0.1964 ( 3552 PWs) bands (ev): -25.0746 -25.0746 -25.0620 -25.0620 -9.1210 -9.1210 -8.8200 -8.8200 -8.6924 -8.6924 -8.5504 -8.5504 -8.5050 -8.5050 -8.4442 -8.4442 -8.0957 -8.0957 -2.1482 -2.1482 1.0671 1.0671 1.4042 1.4042 1.6107 1.6107 3.0121 3.0121 3.1627 3.1627 3.7976 3.7976 3.9474 3.9474 4.2437 4.2437 7.3139 7.3139 8.3166 8.3166 9.2138 9.2138 10.0607 10.0607 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 = 0.1667 0.4811 0.3927 ( 3557 PWs) bands (ev): -25.0723 -25.0723 -25.0640 -25.0640 -9.0571 -9.0571 -8.8351 -8.8351 -8.7065 -8.7065 -8.5549 -8.5549 -8.4998 -8.4998 -8.4386 -8.4386 -8.0475 -8.0475 -2.9282 -2.9282 1.0037 1.0037 1.2123 1.2123 2.3024 2.3024 3.1499 3.1499 3.4270 3.4270 4.2297 4.2297 4.6430 4.6430 5.0092 5.0092 6.6020 6.6020 7.5039 7.5039 9.4175 9.4175 10.0068 10.0068 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 = 0.3333 0.5774-0.0000 ( 3576 PWs) bands (ev): -25.0684 -25.0684 -25.0683 -25.0683 -9.1907 -9.1907 -8.7986 -8.7986 -8.6953 -8.6953 -8.5327 -8.5327 -8.5085 -8.5085 -8.4493 -8.4493 -8.1088 -8.1088 -1.2215 -1.2215 -0.0444 -0.0444 2.0507 2.0507 2.0947 2.0947 2.3697 2.3697 2.5705 2.5705 3.5332 3.5332 3.7803 3.7803 4.2033 4.2033 7.7100 7.7100 7.8035 7.8035 10.0417 10.0418 10.2754 10.2754 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 = 0.3333 0.5774 0.1964 ( 3558 PWs) bands (ev): -25.0682 -25.0682 -25.0682 -25.0682 -9.1441 -9.1441 -8.8152 -8.8152 -8.7160 -8.7160 -8.5193 -8.5193 -8.5150 -8.5150 -8.4454 -8.4454 -8.0783 -8.0783 -2.1395 -2.1395 1.0859 1.0859 1.4356 1.4356 1.5661 1.5661 3.0194 3.0194 3.1898 3.1898 3.8577 3.8577 3.9402 3.9402 4.2283 4.2283 7.5506 7.5506 7.7510 7.7510 9.5506 9.5506 9.6693 9.6693 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 = 0.3333 0.5774 0.3927 ( 3555 PWs) bands (ev): -25.0680 -25.0680 -25.0680 -25.0680 -9.0623 -9.0623 -8.8392 -8.8392 -8.7432 -8.7432 -8.5475 -8.5475 -8.5004 -8.5004 -8.4284 -8.4284 -8.0238 -8.0238 -2.9171 -2.9171 1.0318 1.0318 1.1788 1.1788 2.3175 2.3175 3.1603 3.1603 3.4987 3.4987 4.2150 4.2150 4.6551 4.6551 4.9964 4.9964 6.7938 6.7938 7.0964 7.0964 9.6619 9.6619 9.6714 9.6714 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 0.1925-0.1964 ( 3537 PWs) bands (ev): -25.0862 -25.0862 -25.0521 -25.0521 -8.9671 -8.9671 -8.8029 -8.8029 -8.6555 -8.6555 -8.5632 -8.5632 -8.5191 -8.5191 -8.4410 -8.4410 -8.2534 -8.2534 -2.2020 -2.2020 0.9904 0.9904 1.4434 1.4434 1.6143 1.6143 2.8539 2.8539 3.0645 3.0645 3.5963 3.5963 3.9813 3.9813 4.2077 4.2077 8.1726 8.1726 8.8848 8.8848 9.0423 9.0423 10.2115 10.2115 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 0.1925-0.3927 ( 3552 PWs) bands (ev): -25.0801 -25.0801 -25.0581 -25.0581 -8.9407 -8.9407 -8.8021 -8.8021 -8.6439 -8.6439 -8.5563 -8.5563 -8.4933 -8.4933 -8.4603 -8.4603 -8.2111 -8.2111 -2.9926 -2.9926 1.0408 1.0408 1.2106 1.2106 2.1996 2.1996 3.0087 3.0087 3.1544 3.1544 4.1907 4.1907 4.6610 4.6610 5.0609 5.0609 7.2194 7.2194 7.7279 7.7279 8.8229 8.8229 10.4275 10.4275 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 0.3849-0.1964 ( 3558 PWs) bands (ev): -25.0798 -25.0798 -25.0575 -25.0575 -9.0587 -9.0587 -8.8427 -8.8427 -8.6517 -8.6517 -8.5964 -8.5964 -8.4992 -8.4992 -8.4448 -8.4448 -8.1250 -8.1250 -2.1674 -2.1674 1.0459 1.0459 1.3789 1.3789 1.6306 1.6306 2.9577 2.9577 3.1417 3.1417 3.7023 3.7023 3.9803 3.9803 4.2355 4.2355 7.5163 7.5163 8.8698 8.8698 9.0448 9.0448 9.8513 9.8513 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 0.3849-0.3927 ( 3558 PWs) bands (ev): -25.0758 -25.0758 -25.0612 -25.0612 -9.0201 -9.0201 -8.8410 -8.8410 -8.6455 -8.6455 -8.5927 -8.5927 -8.4756 -8.4756 -8.4640 -8.4640 -8.0892 -8.0892 -2.9505 -2.9505 0.9948 0.9948 1.2270 1.2270 2.2693 2.2693 3.1200 3.1200 3.2975 3.2975 4.2221 4.2221 4.6492 4.6492 5.0386 5.0386 6.7144 6.7144 7.7553 7.7553 9.3175 9.3175 9.9671 9.9671 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 =-0.1667 0.4811-0.1964 ( 3552 PWs) bands (ev): -25.0747 -25.0747 -25.0619 -25.0619 -9.1166 -9.1166 -8.8283 -8.8283 -8.6893 -8.6893 -8.5586 -8.5586 -8.4982 -8.4982 -8.4464 -8.4464 -8.0906 -8.0906 -2.1489 -2.1489 1.0722 1.0722 1.3918 1.3918 1.6124 1.6124 3.0017 3.0017 3.1723 3.1723 3.7907 3.7907 3.9606 3.9606 4.2414 4.2414 7.3525 7.3525 8.3150 8.3150 9.2658 9.2658 9.8745 9.8745 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 =-0.1667 0.4811-0.3927 ( 3557 PWs) bands (ev): -25.0724 -25.0724 -25.0639 -25.0639 -9.0531 -9.0531 -8.8422 -8.8422 -8.7035 -8.7035 -8.5605 -8.5605 -8.4939 -8.4939 -8.4415 -8.4415 -8.0444 -8.0444 -2.9285 -2.9285 1.0015 1.0015 1.2126 1.2126 2.3018 2.3018 3.1462 3.1462 3.4265 3.4265 4.2283 4.2283 4.6477 4.6477 5.0134 5.0134 6.6124 6.6124 7.5045 7.5045 9.5362 9.5362 9.7854 9.7854 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 5.6414 ev ! total energy = -207.60160304 Ry Harris-Foulkes estimate = -207.60160303 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.37834422 Ry hartree contribution = 49.39236616 Ry xc contribution = -55.41251325 Ry ewald contribution = -136.20311173 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PtC2.save init_run : 1.44s CPU 1.96s WALL ( 1 calls) electrons : 24.86s CPU 26.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.17s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 19.66s CPU 21.27s WALL ( 9 calls) sum_band : 4.08s CPU 4.13s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.03s CPU 1.07s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 513 calls) cegterg : 18.80s CPU 19.15s WALL ( 243 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.80s WALL ( 243 calls) addusdens : 0.92s CPU 0.92s WALL ( 9 calls) Called by *egterg: h_psi : 12.22s CPU 12.54s WALL ( 1137 calls) s_psi : 0.67s CPU 0.68s WALL ( 1137 calls) g_psi : 0.04s CPU 0.03s WALL ( 867 calls) cdiaghg : 5.24s CPU 5.27s WALL ( 1110 calls) cegterg:over : 0.47s CPU 0.48s WALL ( 867 calls) cegterg:upda : 0.44s CPU 0.44s WALL ( 867 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 243 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 1110 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1110 calls) cdiaghg:para : 0.31s CPU 0.31s WALL ( 2220 calls) Called by h_psi: h_psi:vloc : 10.59s CPU 10.89s WALL ( 1137 calls) h_psi:vnl : 1.62s CPU 1.62s WALL ( 1137 calls) add_vuspsi : 0.77s CPU 0.80s WALL ( 1137 calls) General routines calbec : 1.03s CPU 1.04s WALL ( 1380 calls) fft : 0.10s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 11.41s CPU 11.61s WALL ( 146260 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 4.40s CPU 4.46s WALL ( 146630 calls) PWSCF : 29.40s CPU 35.13s WALL This run was terminated on: 16:18:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=