Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:46 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 96 41 12 4760 1347 201 Max 97 42 13 4765 1366 206 Sum 3463 1507 433 171405 48799 7323 bravais-lattice index = 14 lattice parameter (alat) = 9.5931 a.u. unit-cell volume = 797.3086 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.593118 celldm(2)= 1.000000 celldm(3)= 1.042837 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 1.042837 ) 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 0.958923 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 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 0.1917845), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3835691), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1917845), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3835691), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1917845), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3835691), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1917845), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3835691), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1917845), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3835691), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1917845), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3835691), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1917845), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3835691), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1917845), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3835691), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1917845), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3835691), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1917845), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3835691), 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: 171405 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 48799 G-vectors FFT dimensions: ( 48, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 378, 52) NL pseudopotentials 0.37 Mb ( 189, 130) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4765) G-vector shells 0.02 Mb ( 2153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 378, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.96187, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 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 9.3 secs total energy = -401.38970887 Ry Harris-Foulkes estimate = -402.26143317 Ry estimated scf accuracy < 1.13134421 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 5.0 total cpu time spent up to now is 14.4 secs total energy = -400.99515319 Ry Harris-Foulkes estimate = -402.37780868 Ry estimated scf accuracy < 3.64264551 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 3.2 total cpu time spent up to now is 18.9 secs total energy = -401.83677644 Ry Harris-Foulkes estimate = -402.02204223 Ry estimated scf accuracy < 0.58104595 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.5 total cpu time spent up to now is 22.6 secs total energy = -401.88031422 Ry Harris-Foulkes estimate = -401.90016008 Ry estimated scf accuracy < 0.06035115 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 3.4 total cpu time spent up to now is 26.7 secs total energy = -401.88698674 Ry Harris-Foulkes estimate = -401.88743040 Ry estimated scf accuracy < 0.00191639 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 5.4 total cpu time spent up to now is 31.7 secs total energy = -401.88737974 Ry Harris-Foulkes estimate = -401.88736963 Ry estimated scf accuracy < 0.00002541 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-08, avg # of iterations = 2.9 total cpu time spent up to now is 35.7 secs total energy = -401.88738738 Ry Harris-Foulkes estimate = -401.88738669 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -401.88738782 Ry Harris-Foulkes estimate = -401.88738768 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 44.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6079 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7860 -24.7860 -24.7397 -24.7397 -8.6162 -8.6162 -8.3912 -8.3912 -8.3544 -8.3544 -8.2368 -8.2368 -8.1331 -8.1331 -8.1121 -8.1121 -7.9001 -7.9001 0.1715 0.1715 0.4806 0.4806 2.7419 2.7419 2.7601 2.7601 3.2351 3.2351 3.3660 3.3660 3.7316 3.7316 3.9094 3.9094 4.2039 4.2039 9.3767 9.3767 9.7194 9.7194 10.4260 10.4260 10.4687 10.4687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1918 ( 6121 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7829 -24.7829 -24.7427 -24.7427 -8.6017 -8.6017 -8.4097 -8.4097 -8.3423 -8.3423 -8.2269 -8.2269 -8.1589 -8.1589 -8.1216 -8.1216 -7.8519 -7.8519 -0.8876 -0.8876 1.7460 1.7460 2.2657 2.2657 2.3167 2.3167 3.7188 3.7188 3.7901 3.7901 4.0218 4.0218 4.1749 4.1749 4.2080 4.2080 9.1594 9.1594 9.2412 9.2412 9.3011 9.3011 10.0065 10.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3836 ( 6126 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7765 -24.7765 -24.7489 -24.7489 -8.5706 -8.5706 -8.4466 -8.4466 -8.3181 -8.3181 -8.2050 -8.2050 -8.1987 -8.1987 -8.1430 -8.1430 -7.7781 -7.7781 -1.5797 -1.5797 1.9171 1.9171 1.9736 1.9736 2.8616 2.8616 3.8196 3.8196 3.8338 3.8338 4.1941 4.1941 4.8866 4.8866 5.0224 5.0224 8.0757 8.0757 8.1683 8.1683 9.0328 9.0328 9.8021 9.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6094 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7829 -24.7829 -24.7422 -24.7422 -8.6212 -8.6212 -8.4594 -8.4594 -8.3340 -8.3340 -8.2426 -8.2426 -8.1928 -8.1928 -8.1266 -8.1266 -7.7754 -7.7754 0.1850 0.1850 0.5144 0.5144 2.6162 2.6162 2.7745 2.7745 3.2449 3.2449 3.3655 3.3655 3.9093 3.9093 3.9926 3.9926 4.2129 4.2129 8.8486 8.8486 9.3261 9.3261 10.4798 10.4798 10.5670 10.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1918 ( 6099 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7801 -24.7801 -24.7448 -24.7448 -8.6191 -8.6191 -8.4595 -8.4595 -8.3300 -8.3300 -8.2372 -8.2372 -8.1887 -8.1887 -8.1331 -8.1331 -7.7545 -7.7545 -0.8647 -0.8647 1.7670 1.7670 2.2288 2.2288 2.3198 2.3198 3.7404 3.7404 3.8384 3.8384 4.0886 4.0886 4.2136 4.2136 4.2202 4.2202 8.5464 8.5464 9.2118 9.2118 9.2575 9.2575 10.6415 10.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3836 ( 6125 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7745 -24.7745 -24.7502 -24.7502 -8.6036 -8.6036 -8.4776 -8.4776 -8.3164 -8.3164 -8.2354 -8.2354 -8.1811 -8.1811 -8.1468 -8.1468 -7.7096 -7.7096 -1.5555 -1.5555 1.8862 1.8862 1.9765 1.9765 2.9125 2.9125 3.8376 3.8376 3.9384 3.9384 4.2055 4.2055 4.8773 4.8773 5.0137 5.0137 7.7447 7.7447 8.1652 8.1652 9.2359 9.2359 10.0245 10.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6104 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7751 -24.7751 -24.7487 -24.7487 -8.6795 -8.6795 -8.5178 -8.5178 -8.3284 -8.3284 -8.2776 -8.2776 -8.1932 -8.1932 -8.1295 -8.1295 -7.6433 -7.6433 0.2117 0.2117 0.5823 0.5823 2.4768 2.4768 2.8213 2.8213 3.2394 3.2394 3.3699 3.3699 3.9016 3.9016 4.2124 4.2124 4.4718 4.4718 8.0540 8.0540 8.9914 8.9914 10.0214 10.0214 10.8239 10.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1918 ( 6094 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7732 -24.7732 -24.7504 -24.7504 -8.6857 -8.6857 -8.5020 -8.5020 -8.3354 -8.3354 -8.2650 -8.2650 -8.1898 -8.1898 -8.1311 -8.1311 -7.6319 -7.6319 -0.8196 -0.8196 1.8146 1.8146 2.1518 2.1518 2.3580 2.3580 3.7632 3.7632 3.8751 3.8751 4.1467 4.1467 4.2241 4.2241 4.4745 4.4745 7.7845 7.7845 9.1234 9.1234 9.2257 9.2257 10.6617 10.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3836 ( 6101 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7697 -24.7697 -24.7537 -24.7537 -8.6737 -8.6737 -8.5113 -8.5113 -8.3285 -8.3285 -8.2627 -8.2627 -8.1783 -8.1783 -8.1380 -8.1380 -7.5986 -7.5986 -1.5073 -1.5073 1.8140 1.8140 2.0149 2.0149 2.9965 2.9965 3.8415 3.8415 4.1812 4.1812 4.2892 4.2892 4.8539 4.8539 4.9924 4.9924 7.1219 7.1219 8.2566 8.2566 9.5437 9.5437 10.3001 10.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6140 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7690 -24.7690 -24.7541 -24.7541 -8.7273 -8.7273 -8.5209 -8.5209 -8.3272 -8.3272 -8.2926 -8.2926 -8.1810 -8.1810 -8.1316 -8.1316 -7.5976 -7.5976 0.2247 0.2247 0.6162 0.6162 2.4411 2.4411 2.8454 2.8454 3.2324 3.2324 3.3736 3.3736 3.8886 3.8886 4.2235 4.2235 4.7090 4.7090 7.6990 7.6990 8.8745 8.8745 9.8519 9.8519 10.6190 10.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1918 ( 6100 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7680 -24.7680 -24.7550 -24.7550 -8.7167 -8.7167 -8.5226 -8.5226 -8.3346 -8.3346 -8.2863 -8.2863 -8.1792 -8.1792 -8.1314 -8.1314 -7.5787 -7.5787 -0.7990 -0.7990 1.8576 1.8576 2.0931 2.0931 2.3797 2.3797 3.7631 3.7631 3.8866 3.8866 4.1378 4.1378 4.2449 4.2449 4.6718 4.6718 7.5066 7.5066 9.0842 9.0842 9.2166 9.2166 10.2718 10.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3836 ( 6086 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7661 -24.7661 -24.7567 -24.7567 -8.6998 -8.6998 -8.5328 -8.5328 -8.3272 -8.3272 -8.2865 -8.2865 -8.1675 -8.1675 -8.1411 -8.1411 -7.5461 -7.5461 -1.4841 -1.4841 1.7802 1.7802 2.0364 2.0364 3.0305 3.0305 3.8383 3.8383 4.2160 4.2160 4.4537 4.4537 4.8595 4.8595 4.9854 4.9854 6.8242 6.8242 8.3095 8.3095 9.7226 9.7226 10.1971 10.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6114 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7773 -24.7773 -24.7468 -24.7468 -8.6614 -8.6614 -8.5074 -8.5074 -8.3393 -8.3393 -8.2536 -8.2536 -8.2021 -8.2021 -8.1299 -8.1299 -7.6711 -7.6711 0.2049 0.2049 0.5658 0.5658 2.5176 2.5176 2.7891 2.7891 3.2452 3.2452 3.3673 3.3673 3.9128 3.9128 4.2024 4.2024 4.3551 4.3551 8.2824 8.2824 8.9859 8.9859 10.1760 10.1760 10.7159 10.7159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1918 ( 6095 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7753 -24.7753 -24.7487 -24.7487 -8.6548 -8.6548 -8.5091 -8.5091 -8.3430 -8.3430 -8.2471 -8.2471 -8.1949 -8.1949 -8.1332 -8.1332 -7.6533 -7.6533 -0.8317 -0.8317 1.8092 1.8092 2.1669 2.1669 2.3338 2.3338 3.7500 3.7500 3.8783 3.8783 4.1240 4.1240 4.2282 4.2282 4.4104 4.4104 8.0578 8.0578 8.9792 8.9792 9.3573 9.3573 10.5428 10.5428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3836 ( 6102 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7711 -24.7711 -24.7526 -24.7526 -8.6456 -8.6456 -8.5132 -8.5132 -8.3422 -8.3422 -8.2428 -8.2428 -8.1823 -8.1823 -8.1384 -8.1384 -7.6210 -7.6210 -1.5195 -1.5195 1.8420 1.8420 1.9899 1.9899 2.9764 2.9764 3.8425 3.8425 4.1217 4.1217 4.2423 4.2423 4.8689 4.8689 5.0043 5.0043 7.3643 7.3643 8.1209 8.1209 9.5365 9.5365 10.2224 10.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6104 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7691 -24.7691 -24.7540 -24.7540 -8.7345 -8.7345 -8.5089 -8.5089 -8.3579 -8.3579 -8.2528 -8.2528 -8.1891 -8.1891 -8.1339 -8.1339 -7.6015 -7.6015 0.2241 0.2241 0.6179 0.6179 2.4924 2.4924 2.7771 2.7771 3.2446 3.2446 3.3699 3.3699 3.9093 3.9093 4.2198 4.2198 4.6850 4.6850 7.8496 7.8496 8.6368 8.6368 9.9798 9.9798 10.7269 10.7270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1918 ( 6103 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7681 -24.7681 -24.7549 -24.7549 -8.7196 -8.7196 -8.5133 -8.5133 -8.3720 -8.3720 -8.2411 -8.2411 -8.1890 -8.1890 -8.1322 -8.1322 -7.5831 -7.5831 -0.7981 -0.7981 1.8551 1.8551 2.1430 2.1430 2.3324 2.3324 3.7704 3.7704 3.8857 3.8857 4.1458 4.1458 4.2370 4.2370 4.6529 4.6529 7.6547 7.6547 8.6086 8.6086 9.4804 9.4804 10.3292 10.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3836 ( 6094 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7660 -24.7660 -24.7567 -24.7567 -8.6913 -8.6913 -8.5276 -8.5276 -8.3831 -8.3831 -8.2397 -8.2397 -8.1858 -8.1858 -8.1263 -8.1263 -7.5476 -7.5476 -1.4833 -1.4833 1.8202 1.8202 1.9947 1.9947 3.0321 3.0321 3.8495 3.8495 4.2150 4.2150 4.4304 4.4304 4.8562 4.8562 4.9794 4.9794 7.0228 7.0228 7.9721 7.9721 9.7244 9.7244 10.3889 10.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6108 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7614 -24.7614 -24.7614 -24.7614 -8.7658 -8.7658 -8.4943 -8.4943 -8.3801 -8.3801 -8.2245 -8.2245 -8.1958 -8.1958 -8.1368 -8.1368 -7.5863 -7.5863 0.2297 0.2297 0.6368 0.6368 2.6199 2.6199 2.6306 2.6306 3.2560 3.2560 3.3660 3.3660 3.9240 3.9240 4.2205 4.2205 4.7790 4.7790 8.0725 8.0725 8.0894 8.0894 10.2832 10.2832 10.3483 10.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1918 ( 6120 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7614 -24.7614 -24.7613 -24.7613 -8.7388 -8.7388 -8.5102 -8.5102 -8.3991 -8.3991 -8.2112 -8.2112 -8.1999 -8.1999 -8.1328 -8.1328 -7.5630 -7.5630 -0.7872 -0.7872 1.8784 1.8784 2.2080 2.2080 2.2484 2.2484 3.7768 3.7768 3.8902 3.8902 4.1482 4.1482 4.2418 4.2418 4.7360 4.7360 7.9344 7.9344 7.9806 7.9806 9.8383 9.8383 9.8698 9.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3836 ( 6114 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7612 -24.7612 -24.7612 -24.7612 -8.6926 -8.6926 -8.5333 -8.5333 -8.4229 -8.4229 -8.2256 -8.2256 -8.1923 -8.1923 -8.1165 -8.1165 -7.5236 -7.5236 -1.4709 -1.4709 1.8797 1.8797 1.9283 1.9283 3.0492 3.0492 3.8583 3.8583 4.2257 4.2257 4.4983 4.4983 4.8701 4.8701 4.9608 4.9608 7.3304 7.3304 7.4021 7.4021 10.0061 10.0061 10.0070 10.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1918 ( 6099 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7801 -24.7801 -24.7448 -24.7448 -8.6089 -8.6089 -8.4714 -8.4714 -8.3286 -8.3286 -8.2391 -8.2391 -8.1955 -8.1955 -8.1290 -8.1290 -7.7488 -7.7488 -0.8655 -0.8655 1.7711 1.7711 2.2175 2.2175 2.3200 2.3200 3.7336 3.7336 3.8449 3.8449 4.0735 4.0735 4.2154 4.2154 4.2405 4.2405 8.5811 8.5811 9.2492 9.2492 9.2886 9.2886 10.5369 10.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3836 ( 6125 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7746 -24.7746 -24.7501 -24.7501 -8.5960 -8.5960 -8.4863 -8.4863 -8.3137 -8.3137 -8.2408 -8.2408 -8.1807 -8.1807 -8.1462 -8.1462 -7.7062 -7.7062 -1.5558 -1.5558 1.8842 1.8842 1.9764 1.9764 2.9116 2.9116 3.8323 3.8323 3.9400 3.9400 4.2050 4.2050 4.8814 4.8814 5.0177 5.0177 7.7491 7.7491 8.1816 8.1816 9.2480 9.2480 10.0204 10.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1918 ( 6094 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7734 -24.7734 -24.7503 -24.7503 -8.6606 -8.6606 -8.5336 -8.5336 -8.3260 -8.3260 -8.2812 -8.2812 -8.1851 -8.1851 -8.1327 -8.1327 -7.6200 -7.6200 -0.8220 -0.8220 1.8334 1.8334 2.1134 2.1134 2.3594 2.3594 3.7433 3.7433 3.8909 3.8909 4.1145 4.1145 4.2441 4.2441 4.5077 4.5077 7.8852 7.8852 9.2008 9.2008 9.2520 9.2520 10.2158 10.2158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3836 ( 6101 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1100 -42.1100 -24.7698 -24.7698 -24.7536 -24.7536 -8.6577 -8.6577 -8.5315 -8.5315 -8.3164 -8.3164 -8.2807 -8.2807 -8.1630 -8.1630 -8.1497 -8.1497 -7.5912 -7.5912 -1.5083 -1.5083 1.8081 1.8081 2.0151 2.0151 2.9936 2.9936 3.8352 3.8352 4.1702 4.1702 4.2810 4.2810 4.8755 4.8755 5.0081 5.0081 7.1507 7.1507 8.2710 8.2710 9.7034 9.7034 10.1848 10.1848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1918 ( 6103 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7681 -24.7681 -24.7549 -24.7549 -8.7135 -8.7135 -8.5221 -8.5221 -8.3697 -8.3697 -8.2460 -8.2460 -8.1850 -8.1850 -8.1339 -8.1339 -7.5795 -7.5795 -0.7989 -0.7989 1.8631 1.8631 2.1260 2.1260 2.3356 2.3356 3.7629 3.7629 3.8916 3.8916 4.1367 4.1367 4.2437 4.2437 4.6618 4.6618 7.6970 7.6970 8.6019 8.6019 9.5078 9.5078 10.1763 10.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3836 ( 6094 PWs) bands (ev): -77.8812 -77.8812 -46.7209 -46.7209 -42.3786 -42.3786 -42.1101 -42.1101 -24.7661 -24.7661 -24.7567 -24.7567 -8.6864 -8.6864 -8.5347 -8.5347 -8.3808 -8.3808 -8.2438 -8.2438 -8.1813 -8.1813 -8.1287 -8.1287 -7.5454 -7.5454 -1.4836 -1.4836 1.8178 1.8178 1.9953 1.9953 3.0311 3.0311 3.8477 3.8477 4.2129 4.2129 4.4206 4.4206 4.8678 4.8678 4.9856 4.9856 7.0362 7.0362 7.9688 7.9688 9.8548 9.8548 10.1423 10.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9971 ev ! total energy = -401.88738785 Ry Harris-Foulkes estimate = -401.88738785 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -254.39327156 Ry hartree contribution = 139.22554746 Ry xc contribution = -62.52551145 Ry ewald contribution = -224.19415230 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PdC2.save init_run : 1.95s CPU 2.48s WALL ( 1 calls) electrons : 36.28s CPU 39.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.48s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 29.38s CPU 30.87s WALL ( 9 calls) sum_band : 5.60s CPU 6.29s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 1.22s CPU 2.09s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 513 calls) cegterg : 27.97s CPU 28.28s WALL ( 243 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.83s WALL ( 243 calls) addusdens : 0.89s CPU 1.52s WALL ( 9 calls) Called by *egterg: h_psi : 19.10s CPU 19.23s WALL ( 1127 calls) s_psi : 0.89s CPU 0.94s WALL ( 1127 calls) g_psi : 0.06s CPU 0.05s WALL ( 857 calls) cdiaghg : 6.02s CPU 6.12s WALL ( 1100 calls) cegterg:over : 0.89s CPU 0.93s WALL ( 857 calls) cegterg:upda : 0.82s CPU 0.89s WALL ( 857 calls) cegterg:last : 0.30s CPU 0.27s WALL ( 243 calls) cdiaghg:chol : 0.40s CPU 0.37s WALL ( 1100 calls) cdiaghg:inve : 0.18s CPU 0.22s WALL ( 1100 calls) cdiaghg:para : 0.36s CPU 0.35s WALL ( 2200 calls) Called by h_psi: h_psi:vloc : 16.84s CPU 16.96s WALL ( 1127 calls) h_psi:vnl : 2.17s CPU 2.20s WALL ( 1127 calls) add_vuspsi : 1.08s CPU 1.08s WALL ( 1127 calls) General routines calbec : 1.42s CPU 1.46s WALL ( 1370 calls) fft : 0.23s CPU 0.25s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 17.80s CPU 17.98s WALL ( 167660 calls) interpolate : 0.07s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 6.47s CPU 6.52s WALL ( 168030 calls) PWSCF : 41.79s CPU 49.01s WALL This run was terminated on: 16:18:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=