Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 121 52 14 5315 1504 222 Max 122 53 15 5318 1523 227 Sum 4381 1903 517 191381 54565 8039 bravais-lattice index = 14 lattice parameter (alat) = 10.8036 a.u. unit-cell volume = 891.4589 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 10.803563 celldm(2)= 1.000000 celldm(3)= 0.816337 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 0.816337 ) 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 1.224984 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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. # 3 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Pd 18.00 106.42000 Pd( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449968), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4899936), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2449968), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4899936), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2449968), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4899936), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2449968), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4899936), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2449968), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4899936), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2449968), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4899936), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2449968), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4899936), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 191381 G-vectors FFT dimensions: ( 81, 81, 72) Smooth grid: 54565 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 390, 94) NL pseudopotentials 0.55 Mb ( 195, 186) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5318) G-vector shells 0.02 Mb ( 2333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 390, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.53 Mb ( 186, 2, 94) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.96195, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 12.7 secs total energy = -669.06840833 Ry Harris-Foulkes estimate = -669.95621654 Ry estimated scf accuracy < 1.17655135 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.8 total cpu time spent up to now is 20.1 secs total energy = -669.02690874 Ry Harris-Foulkes estimate = -670.45370919 Ry estimated scf accuracy < 3.53326825 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -669.67578453 Ry Harris-Foulkes estimate = -669.70675999 Ry estimated scf accuracy < 0.06967380 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-05, avg # of iterations = 5.7 total cpu time spent up to now is 33.6 secs total energy = -669.69110310 Ry Harris-Foulkes estimate = -669.69206800 Ry estimated scf accuracy < 0.00361772 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 5.2 total cpu time spent up to now is 41.7 secs total energy = -669.69189552 Ry Harris-Foulkes estimate = -669.69189952 Ry estimated scf accuracy < 0.00003606 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 3.1 total cpu time spent up to now is 48.5 secs total energy = -669.69190778 Ry Harris-Foulkes estimate = -669.69190717 Ry estimated scf accuracy < 0.00000351 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.5 secs total energy = -669.69190843 Ry Harris-Foulkes estimate = -669.69190838 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.8 total cpu time spent up to now is 60.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6783 PWs) bands (ev): -81.7079 -81.7079 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3561 -23.3561 -23.3054 -23.3054 -18.1952 -18.1952 -17.6884 -17.6884 -17.6881 -17.6881 -17.5248 -17.5248 -17.4764 -17.4764 -17.4731 -17.4731 -7.1233 -7.1233 -6.9517 -6.9517 -6.8828 -6.8828 -6.8469 -6.8469 -6.6865 -6.6865 -6.6848 -6.6848 -2.3116 -2.3116 -2.2909 -2.2909 -1.5895 -1.5895 -1.1786 -1.1786 -1.1473 -1.1473 -1.0660 -1.0660 -0.0091 -0.0091 0.2780 0.2780 0.3361 0.3361 1.1641 1.1641 1.1753 1.1753 1.6197 1.6197 1.8064 1.8064 1.8468 1.8468 1.9857 1.9857 2.1856 2.1856 2.2133 2.2133 2.2471 2.2471 3.3295 3.3295 3.5731 3.5731 3.7350 3.7350 6.7407 6.7407 6.7433 6.7433 10.0538 10.0538 13.2000 13.2000 13.6192 13.6192 13.6216 13.6216 14.0005 14.0006 14.0020 14.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2450 ( 6807 PWs) bands (ev): -81.7079 -81.7079 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3516 -23.3516 -23.3072 -23.3072 -18.1579 -18.1579 -17.7191 -17.7191 -17.7182 -17.7182 -17.5457 -17.5457 -17.4676 -17.4676 -17.4439 -17.4439 -7.1132 -7.1132 -6.9704 -6.9704 -6.8722 -6.8722 -6.8344 -6.8344 -6.7070 -6.7070 -6.7049 -6.7049 -2.3270 -2.3270 -2.3113 -2.3113 -1.4757 -1.4757 -1.2341 -1.2341 -1.1387 -1.1387 -1.0773 -1.0773 -0.0141 -0.0141 0.2645 0.2645 0.3172 0.3172 1.3186 1.3186 1.3201 1.3201 1.5768 1.5768 1.6678 1.6678 1.8088 1.8088 1.8352 1.8352 2.1873 2.1873 2.2578 2.2578 2.2778 2.2778 3.4772 3.4772 3.5110 3.5110 3.7089 3.7089 6.7214 6.7214 6.7284 6.7284 10.5065 10.5065 13.2040 13.2040 13.2190 13.2190 13.3260 13.3260 13.6702 13.6702 13.6704 13.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4900 ( 6838 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3431 -23.3431 -23.3113 -23.3113 -18.0815 -18.0815 -17.7558 -17.7558 -17.7554 -17.7554 -17.6353 -17.6353 -17.4321 -17.4321 -17.4026 -17.4026 -7.0912 -7.0912 -7.0062 -7.0062 -6.8483 -6.8483 -6.8093 -6.8093 -6.7456 -6.7456 -6.7439 -6.7439 -2.3525 -2.3525 -2.3440 -2.3440 -1.3068 -1.3068 -1.3028 -1.3028 -1.2068 -1.2068 -0.8896 -0.8896 -0.0471 -0.0471 0.2068 0.2068 0.2559 0.2559 0.9638 0.9638 1.5855 1.5855 1.6172 1.6172 1.7784 1.7784 1.8837 1.8837 1.8850 1.8850 2.0687 2.0687 2.2704 2.2704 2.2890 2.2890 3.4034 3.4034 3.5154 3.5154 3.7714 3.7714 6.6831 6.6831 6.6975 6.6975 11.6075 11.6075 12.9274 12.9274 12.9490 12.9490 12.9682 12.9682 13.3696 13.3696 13.3712 13.3712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6811 PWs) bands (ev): -81.7079 -81.7079 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3509 -23.3509 -23.3089 -23.3089 -18.1915 -18.1915 -17.7041 -17.7041 -17.6868 -17.6868 -17.5283 -17.5283 -17.4849 -17.4849 -17.4609 -17.4609 -7.0970 -7.0970 -6.9623 -6.9623 -6.8486 -6.8486 -6.8228 -6.8228 -6.6932 -6.6932 -6.6790 -6.6790 -2.3591 -2.3591 -2.3022 -2.3022 -1.5439 -1.5439 -1.1974 -1.1974 -1.1173 -1.1173 -1.0689 -1.0689 0.1007 0.1007 0.2864 0.2864 0.3438 0.3438 1.1275 1.1275 1.1964 1.1964 1.5248 1.5248 1.6249 1.6249 1.7968 1.7968 1.9870 1.9870 2.1246 2.1246 2.1754 2.1754 2.2136 2.2136 3.3735 3.3735 3.5933 3.5933 3.7671 3.7671 6.6628 6.6628 6.7457 6.7457 10.4661 10.4661 13.1835 13.1835 13.6105 13.6106 13.6565 13.6565 13.8748 13.8748 14.0513 14.0513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2450 ( 6798 PWs) bands (ev): -81.7079 -81.7079 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3470 -23.3470 -23.3101 -23.3101 -18.1516 -18.1516 -17.7365 -17.7365 -17.7163 -17.7163 -17.5329 -17.5329 -17.4739 -17.4739 -17.4517 -17.4517 -7.0917 -7.0917 -6.9773 -6.9773 -6.8503 -6.8503 -6.8071 -6.8071 -6.7164 -6.7164 -6.6858 -6.6858 -2.3622 -2.3622 -2.3237 -2.3237 -1.4316 -1.4316 -1.2681 -1.2681 -1.1389 -1.1389 -1.0318 -1.0318 0.0882 0.0882 0.2607 0.2607 0.3218 0.3218 1.2901 1.2901 1.3118 1.3118 1.5686 1.5686 1.5925 1.5925 1.6449 1.6449 1.7966 1.7966 2.1326 2.1326 2.1837 2.1837 2.2724 2.2724 3.4956 3.4956 3.5563 3.5563 3.7466 3.7466 6.6397 6.6397 6.7300 6.7300 10.8794 10.8794 13.1199 13.1199 13.4115 13.4115 13.4861 13.4861 13.7679 13.7679 13.7808 13.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4900 ( 6832 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3396 -23.3396 -23.3131 -23.3131 -18.0694 -18.0694 -17.7736 -17.7736 -17.7552 -17.7552 -17.6220 -17.6220 -17.4431 -17.4431 -17.4103 -17.4103 -7.0781 -7.0781 -7.0059 -7.0059 -6.8378 -6.8378 -6.7946 -6.7946 -6.7415 -6.7415 -6.7131 -6.7131 -2.3823 -2.3823 -2.3472 -2.3472 -1.3448 -1.3448 -1.2641 -1.2641 -1.1785 -1.1785 -0.8587 -0.8587 0.0367 0.0367 0.1788 0.1788 0.2555 0.2555 0.9991 0.9991 1.4983 1.4983 1.5767 1.5767 1.6827 1.6827 1.7940 1.7940 1.8715 1.8715 2.0182 2.0182 2.1979 2.1979 2.2858 2.2858 3.4070 3.4070 3.5484 3.5484 3.8329 3.8329 6.6058 6.6058 6.6950 6.6950 11.8749 11.8749 12.9915 12.9915 13.1776 13.1776 13.2225 13.2225 13.5038 13.5038 13.5082 13.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6815 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3393 -23.3393 -23.3174 -23.3174 -18.1853 -18.1853 -17.7241 -17.7241 -17.6843 -17.6843 -17.5446 -17.5446 -17.4951 -17.4951 -17.4397 -17.4397 -7.0494 -7.0494 -6.9822 -6.9822 -6.8143 -6.8143 -6.7541 -6.7541 -6.7034 -6.7034 -6.6791 -6.6791 -2.4439 -2.4439 -2.3083 -2.3083 -1.4911 -1.4911 -1.2444 -1.2444 -1.0763 -1.0763 -0.9956 -0.9956 0.1732 0.1732 0.3364 0.3364 0.4070 0.4070 1.0654 1.0654 1.2388 1.2388 1.3263 1.3263 1.3801 1.3801 1.7643 1.7643 1.9685 1.9685 2.0132 2.0132 2.0732 2.0732 2.2014 2.2014 3.4090 3.4090 3.6194 3.6194 3.8266 3.8266 6.5358 6.5358 6.7530 6.7530 11.4713 11.4713 12.7069 12.7069 13.5563 13.5563 13.6866 13.6866 13.9142 13.9142 14.2216 14.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2450 ( 6831 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3368 -23.3368 -23.3174 -23.3174 -18.1409 -18.1409 -17.7563 -17.7563 -17.7163 -17.7163 -17.5279 -17.5279 -17.4823 -17.4823 -17.4563 -17.4563 -7.0531 -7.0531 -6.9907 -6.9907 -6.8245 -6.8245 -6.7473 -6.7473 -6.7156 -6.7156 -6.6773 -6.6773 -2.4338 -2.4338 -2.3229 -2.3229 -1.3953 -1.3953 -1.2945 -1.2945 -1.1238 -1.1238 -0.9457 -0.9457 0.1383 0.1383 0.3230 0.3230 0.3780 0.3780 1.1599 1.1599 1.3430 1.3430 1.3955 1.3955 1.4177 1.4177 1.6295 1.6295 1.7767 1.7767 2.0255 2.0255 2.0545 2.0545 2.2597 2.2597 3.4807 3.4807 3.6375 3.6375 3.8104 3.8104 6.5120 6.5120 6.7343 6.7343 11.7663 11.7663 12.8283 12.8283 13.5159 13.5159 13.7216 13.7216 13.9595 13.9595 13.9703 13.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4900 ( 6831 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3322 -23.3322 -23.3180 -23.3180 -18.0487 -18.0487 -17.7941 -17.7941 -17.7562 -17.7562 -17.6079 -17.6079 -17.4685 -17.4685 -17.4157 -17.4157 -7.0560 -7.0560 -7.0058 -7.0058 -6.8312 -6.8312 -6.7602 -6.7602 -6.7122 -6.7122 -6.6856 -6.6856 -2.4416 -2.4416 -2.3391 -2.3391 -1.4035 -1.4035 -1.2255 -1.2255 -1.0928 -1.0928 -0.7974 -0.7974 0.0025 0.0025 0.2534 0.2534 0.3072 0.3072 1.0528 1.0528 1.2606 1.2606 1.4652 1.4652 1.6149 1.6149 1.7114 1.7114 1.8741 1.8741 1.9254 1.9254 2.0761 2.0761 2.2705 2.2705 3.3845 3.3845 3.6038 3.6038 3.9237 3.9237 6.4790 6.4790 6.7004 6.7004 12.4596 12.4596 13.0767 13.0767 13.5588 13.5588 13.6161 13.6161 13.6927 13.6928 13.7490 13.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6823 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3422 -23.3422 -23.3152 -23.3152 -18.1863 -18.1863 -17.7174 -17.7174 -17.6904 -17.6904 -17.5367 -17.5367 -17.4946 -17.4946 -17.4445 -17.4445 -7.0595 -7.0595 -6.9771 -6.9771 -6.8184 -6.8184 -6.7737 -6.7737 -6.7019 -6.7019 -6.6751 -6.6751 -2.4098 -2.4098 -2.3262 -2.3262 -1.4987 -1.4987 -1.2203 -1.2203 -1.1026 -1.1026 -1.0207 -1.0207 0.2139 0.2139 0.2992 0.2992 0.3791 0.3791 1.0895 1.0895 1.2212 1.2212 1.3588 1.3588 1.4920 1.4920 1.6823 1.6823 1.9866 1.9866 2.0315 2.0315 2.1365 2.1365 2.1619 2.1619 3.4240 3.4240 3.6149 3.6149 3.8059 3.8059 6.5901 6.5901 6.7201 6.7201 11.1821 11.1821 13.0212 13.0212 13.4385 13.4385 13.7888 13.7888 13.9478 13.9478 14.1792 14.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2450 ( 6818 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3393 -23.3393 -23.3155 -23.3155 -18.1427 -18.1427 -17.7481 -17.7481 -17.7227 -17.7227 -17.5265 -17.5265 -17.4803 -17.4803 -17.4564 -17.4564 -7.0596 -7.0596 -6.9881 -6.9881 -6.8224 -6.8224 -6.7703 -6.7703 -6.7131 -6.7131 -6.6786 -6.6786 -2.4104 -2.4104 -2.3348 -2.3348 -1.3789 -1.3789 -1.2860 -1.2860 -1.1434 -1.1434 -0.9781 -0.9781 0.1791 0.1791 0.2619 0.2619 0.3678 0.3678 1.2023 1.2023 1.3293 1.3293 1.4092 1.4092 1.5389 1.5389 1.6208 1.6208 1.6926 1.6926 2.0373 2.0373 2.1350 2.1350 2.2303 2.2303 3.5280 3.5280 3.5955 3.5955 3.7925 3.7925 6.5645 6.5645 6.7019 6.7019 11.5343 11.5343 13.1371 13.1371 13.2994 13.2994 13.6546 13.6546 13.9583 13.9583 14.0463 14.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4900 ( 6826 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3339 -23.3339 -23.3167 -23.3167 -18.0524 -18.0524 -17.7868 -17.7868 -17.7616 -17.7616 -17.6098 -17.6098 -17.4589 -17.4589 -17.4182 -17.4182 -7.0569 -7.0569 -7.0083 -7.0083 -6.8239 -6.8239 -6.7735 -6.7735 -6.7210 -6.7210 -6.6908 -6.6908 -2.4188 -2.4188 -2.3535 -2.3535 -1.3583 -1.3583 -1.2615 -1.2615 -1.1159 -1.1159 -0.8140 -0.8140 0.0840 0.0840 0.1592 0.1592 0.3009 0.3009 1.0417 1.0417 1.3315 1.3315 1.5175 1.5175 1.6002 1.6002 1.7364 1.7364 1.8280 1.8280 1.9293 1.9293 2.1449 2.1449 2.2472 2.2472 3.4170 3.4170 3.5788 3.5788 3.9043 3.9043 6.5316 6.5316 6.6702 6.6702 12.3406 12.3406 13.1704 13.1704 13.2257 13.2257 13.6241 13.6241 13.6417 13.6417 13.7919 13.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6838 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3329 -23.3329 -23.3229 -23.3229 -18.1829 -18.1829 -17.7214 -17.7214 -17.6975 -17.6975 -17.5414 -17.5414 -17.4997 -17.4997 -17.4353 -17.4353 -7.0267 -7.0267 -6.9959 -6.9959 -6.7986 -6.7986 -6.7406 -6.7406 -6.7102 -6.7102 -6.6727 -6.6727 -2.4324 -2.4324 -2.3483 -2.3483 -1.4808 -1.4808 -1.2360 -1.2360 -1.0957 -1.0957 -0.9715 -0.9715 0.2314 0.2314 0.3399 0.3399 0.4233 0.4233 1.0888 1.0888 1.2043 1.2043 1.3321 1.3321 1.3487 1.3487 1.6019 1.6019 1.9948 1.9948 2.0070 2.0070 2.0593 2.0593 2.1430 2.1430 3.4502 3.4502 3.6358 3.6358 3.8223 3.8223 6.5584 6.5584 6.6911 6.6911 12.0917 12.0917 12.4736 12.4736 13.2522 13.2522 13.9284 13.9284 14.1396 14.1396 14.2401 14.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2450 ( 6820 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3311 -23.3311 -23.3222 -23.3222 -18.1369 -18.1369 -17.7525 -17.7525 -17.7301 -17.7301 -17.5246 -17.5246 -17.4788 -17.4788 -17.4623 -17.4623 -7.0318 -7.0318 -7.0025 -7.0025 -6.8063 -6.8063 -6.7445 -6.7445 -6.7099 -6.7099 -6.6767 -6.6767 -2.4266 -2.4266 -2.3537 -2.3537 -1.3612 -1.3612 -1.2861 -1.2861 -1.1521 -1.1521 -0.9318 -0.9318 0.1900 0.1900 0.3147 0.3147 0.3946 0.3946 1.1664 1.1664 1.3041 1.3041 1.3819 1.3819 1.4158 1.4158 1.6152 1.6152 1.6521 1.6521 2.0062 2.0062 2.0808 2.0808 2.2013 2.2013 3.5386 3.5386 3.6310 3.6310 3.8130 3.8130 6.5354 6.5354 6.6715 6.6715 12.3523 12.3523 12.6409 12.6409 13.3283 13.3283 13.8310 13.8310 14.0285 14.0285 14.0639 14.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4900 ( 6814 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3280 -23.3280 -23.3214 -23.3214 -18.0409 -18.0409 -17.7915 -17.7915 -17.7696 -17.7696 -17.6030 -17.6030 -17.4656 -17.4656 -17.4258 -17.4258 -7.0406 -7.0406 -7.0133 -7.0133 -6.8174 -6.8174 -6.7512 -6.7512 -6.7105 -6.7105 -6.6815 -6.6815 -2.4325 -2.4325 -2.3676 -2.3676 -1.3661 -1.3661 -1.2545 -1.2545 -1.0809 -1.0809 -0.7802 -0.7802 0.0568 0.0568 0.2219 0.2219 0.3129 0.3129 1.0678 1.0678 1.2642 1.2642 1.4182 1.4182 1.5604 1.5604 1.7093 1.7093 1.8168 1.8168 1.8645 1.8645 2.1143 2.1143 2.2198 2.2198 3.4229 3.4229 3.5969 3.5969 3.9427 3.9427 6.5040 6.5040 6.6405 6.6405 12.9081 12.9081 12.9776 12.9776 13.4219 13.4219 13.7197 13.7197 13.8500 13.8500 13.8632 13.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2450 ( 6798 PWs) bands (ev): -81.7079 -81.7079 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3469 -23.3469 -23.3101 -23.3101 -18.1515 -18.1515 -17.7322 -17.7322 -17.7200 -17.7200 -17.5367 -17.5367 -17.4738 -17.4738 -17.4488 -17.4488 -7.0908 -7.0908 -6.9775 -6.9775 -6.8410 -6.8410 -6.8180 -6.8180 -6.7131 -6.7131 -6.6885 -6.6885 -2.3743 -2.3743 -2.3121 -2.3121 -1.4257 -1.4257 -1.2502 -1.2502 -1.1446 -1.1446 -1.0477 -1.0477 0.0735 0.0735 0.2693 0.2693 0.3271 0.3271 1.2474 1.2474 1.3565 1.3565 1.5732 1.5732 1.5800 1.5800 1.6528 1.6528 1.7904 1.7904 2.1283 2.1283 2.2083 2.2083 2.2557 2.2557 3.5012 3.5012 3.5529 3.5529 3.7457 3.7457 6.6404 6.6404 6.7254 6.7254 10.8926 10.8926 13.2425 13.2425 13.3072 13.3072 13.3419 13.3419 13.8462 13.8462 13.8591 13.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4900 ( 6832 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3396 -23.3396 -23.3132 -23.3132 -18.0693 -18.0693 -17.7712 -17.7712 -17.7569 -17.7569 -17.6235 -17.6235 -17.4436 -17.4436 -17.4091 -17.4091 -7.0766 -7.0766 -7.0066 -7.0066 -6.8281 -6.8281 -6.8064 -6.8064 -6.7398 -6.7398 -6.7139 -6.7139 -2.3885 -2.3885 -2.3400 -2.3400 -1.3282 -1.3282 -1.2716 -1.2716 -1.1845 -1.1845 -0.8609 -0.8609 0.0252 0.0252 0.1845 0.1845 0.2593 0.2593 0.9975 0.9975 1.4867 1.4867 1.5863 1.5863 1.7061 1.7061 1.7740 1.7740 1.8648 1.8648 2.0194 2.0194 2.2255 2.2255 2.2642 2.2642 3.4088 3.4088 3.5485 3.5485 3.8317 3.8317 6.6059 6.6059 6.6940 6.6940 11.8938 11.8938 12.9591 12.9591 13.0326 13.0326 13.3508 13.3508 13.4754 13.4754 13.5761 13.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2450 ( 6831 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0502 -46.0502 -46.0054 -46.0054 -23.3367 -23.3367 -23.3175 -23.3175 -18.1407 -18.1407 -17.7531 -17.7531 -17.7186 -17.7186 -17.5355 -17.5355 -17.4791 -17.4791 -17.4529 -17.4529 -7.0514 -7.0514 -6.9911 -6.9911 -6.8158 -6.8158 -6.7634 -6.7634 -6.7031 -6.7031 -6.6843 -6.6843 -2.4421 -2.4421 -2.3153 -2.3153 -1.3855 -1.3855 -1.2735 -1.2735 -1.1295 -1.1295 -0.9683 -0.9683 0.1176 0.1176 0.3279 0.3279 0.3950 0.3950 1.1349 1.1349 1.3722 1.3722 1.3929 1.3929 1.4153 1.4153 1.6306 1.6306 1.7654 1.7654 2.0232 2.0232 2.0743 2.0743 2.2507 2.2507 3.4852 3.4852 3.6356 3.6356 3.8094 3.8094 6.5094 6.5094 6.7312 6.7312 11.8220 11.8220 12.7977 12.7977 13.5210 13.5210 13.5721 13.5721 14.0354 14.0354 14.0613 14.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4900 ( 6831 PWs) bands (ev): -81.7080 -81.7080 -50.5046 -50.5046 -46.0503 -46.0503 -46.0053 -46.0053 -23.3321 -23.3321 -23.3181 -23.3181 -18.0486 -18.0486 -17.7921 -17.7921 -17.7572 -17.7572 -17.6107 -17.6107 -17.4679 -17.4679 -17.4146 -17.4146 -7.0532 -7.0532 -7.0073 -7.0073 -6.8241 -6.8241 -6.7699 -6.7699 -6.7076 -6.7076 -6.6894 -6.6894 -2.4446 -2.4446 -2.3346 -2.3346 -1.3899 -1.3899 -1.2312 -1.2312 -1.0943 -1.0943 -0.8020 -0.8020 -0.0121 -0.0121 0.2579 0.2579 0.3141 0.3141 1.0460 1.0460 1.2636 1.2636 1.4643 1.4643 1.6426 1.6426 1.6871 1.6871 1.8549 1.8549 1.9344 1.9344 2.1004 2.1004 2.2580 2.2580 3.3872 3.3872 3.6036 3.6036 3.9221 3.9221 6.4787 6.4787 6.6996 6.6996 12.5551 12.5551 12.9245 12.9245 13.4019 13.4019 13.6630 13.6630 13.7858 13.7858 13.8419 13.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2671 ev ! total energy = -669.69190846 Ry Harris-Foulkes estimate = -669.69190846 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -421.00122636 Ry hartree contribution = 246.52838811 Ry xc contribution = -111.05186822 Ry ewald contribution = -384.16720200 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PdF6.save init_run : 2.24s CPU 2.41s WALL ( 1 calls) electrons : 53.88s CPU 56.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.68s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 45.50s CPU 46.23s WALL ( 8 calls) sum_band : 7.10s CPU 7.81s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.08s WALL ( 9 calls) newd : 1.21s CPU 2.14s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 323 calls) cegterg : 44.20s CPU 44.68s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 152 calls) addusdens : 0.89s CPU 1.54s WALL ( 8 calls) Called by *egterg: h_psi : 27.97s CPU 28.22s WALL ( 785 calls) s_psi : 1.64s CPU 1.57s WALL ( 785 calls) g_psi : 0.07s CPU 0.06s WALL ( 614 calls) cdiaghg : 11.04s CPU 11.19s WALL ( 766 calls) cegterg:over : 1.74s CPU 1.80s WALL ( 614 calls) cegterg:upda : 1.53s CPU 1.49s WALL ( 614 calls) cegterg:last : 0.48s CPU 0.49s WALL ( 152 calls) cdiaghg:chol : 0.65s CPU 0.66s WALL ( 766 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 766 calls) cdiaghg:para : 0.82s CPU 0.86s WALL ( 1532 calls) Called by h_psi: h_psi:vloc : 24.49s CPU 24.66s WALL ( 785 calls) h_psi:vnl : 3.40s CPU 3.46s WALL ( 785 calls) add_vuspsi : 1.69s CPU 1.75s WALL ( 785 calls) General routines calbec : 2.29s CPU 2.29s WALL ( 937 calls) fft : 0.24s CPU 0.24s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 26.95s CPU 27.00s WALL ( 188304 calls) interpolate : 0.07s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 8.45s CPU 8.50s WALL ( 188635 calls) PWSCF : 1m 0.40s CPU 1m 4.16s WALL This run was terminated on: 18: 1: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=