Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:19:16 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 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 74 36 10 3662 1244 188 Max 75 37 11 3667 1266 195 Sum 2677 1303 367 131893 45213 6813 bravais-lattice index = 14 lattice parameter (alat) = 8.4357 a.u. unit-cell volume = 613.3930 (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 = 67.0000 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)= 8.435737 celldm(2)= 1.000000 celldm(3)= 1.179884 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 1.179884 ) 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 0.847541 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Na 9.00 22.98980 Na( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1695083), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3390165), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1695083), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3390165), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1695083), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3390165), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1695083), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3390165), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1695083), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3390165), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1695083), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3390165), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1695083), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3390165), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1695083), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3390165), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1695083), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3390165), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1695083), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3390165), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1695083), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3390165), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1695083), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3390165), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 131893 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 45213 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 326, 52) NL pseudopotentials 0.22 Mb ( 163, 90) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3664) G-vector shells 0.01 Mb ( 1681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 326, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.14 Mb ( 90, 2, 52) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.98695, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 7.5 secs total energy = -478.55217852 Ry Harris-Foulkes estimate = -479.31638180 Ry estimated scf accuracy < 1.02114346 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.9 secs total energy = -478.52855148 Ry Harris-Foulkes estimate = -479.29471918 Ry estimated scf accuracy < 1.72112288 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 2.7 total cpu time spent up to now is 15.8 secs total energy = -478.92507230 Ry Harris-Foulkes estimate = -479.05560846 Ry estimated scf accuracy < 0.36402592 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.5 total cpu time spent up to now is 19.6 secs total energy = -478.97086273 Ry Harris-Foulkes estimate = -478.97520170 Ry estimated scf accuracy < 0.01130877 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 3.6 total cpu time spent up to now is 23.9 secs total energy = -478.97291931 Ry Harris-Foulkes estimate = -478.97291972 Ry estimated scf accuracy < 0.00008308 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.2 total cpu time spent up to now is 28.3 secs total energy = -478.97295162 Ry Harris-Foulkes estimate = -478.97294999 Ry estimated scf accuracy < 0.00000369 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 2.1 total cpu time spent up to now is 32.4 secs total energy = -478.97295286 Ry Harris-Foulkes estimate = -478.97295258 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 2.7 total cpu time spent up to now is 36.7 secs total energy = -478.97295295 Ry Harris-Foulkes estimate = -478.97295295 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5593 PWs) bands (ev): -78.3273 -78.3273 -47.1688 -47.1688 -46.4622 -46.4622 -46.4587 -46.4587 -42.8348 -42.8348 -42.5461 -42.5461 -18.5253 -18.5253 -18.5025 -18.5025 -18.3572 -18.3572 -18.3310 -18.3310 -18.3292 -18.3292 -18.3143 -18.3143 -8.9237 -8.9237 -0.4846 -0.4846 -0.1346 -0.1346 2.1774 2.1774 2.1923 2.1923 2.6241 2.6241 2.9271 2.9271 2.9492 2.9492 3.4482 3.4482 3.7324 3.7324 9.0372 9.0372 10.6715 10.6715 10.9793 10.9794 11.0076 11.0076 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 0.1695 ( 5612 PWs) bands (ev): -78.3273 -78.3273 -47.1688 -47.1688 -46.4620 -46.4620 -46.4589 -46.4589 -42.8349 -42.8349 -42.5461 -42.5461 -18.5238 -18.5238 -18.5042 -18.5042 -18.3555 -18.3555 -18.3331 -18.3331 -18.3283 -18.3283 -18.3152 -18.3152 -8.8881 -8.8881 -1.5054 -1.5054 1.0622 1.0622 1.7330 1.7330 1.7811 1.7811 2.7212 2.7212 3.3167 3.3167 3.5428 3.5428 3.7356 3.7356 3.7410 3.7410 8.7393 8.7393 9.9651 9.9651 10.0715 10.0715 10.3148 10.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3390 ( 5654 PWs) bands (ev): -78.3273 -78.3273 -47.1689 -47.1689 -46.4617 -46.4617 -46.4593 -46.4593 -42.8350 -42.8350 -42.5462 -42.5462 -18.5206 -18.5206 -18.5077 -18.5077 -18.3518 -18.3518 -18.3375 -18.3375 -18.3265 -18.3265 -18.3171 -18.3171 -8.8283 -8.8283 -2.1874 -2.1874 1.3851 1.3851 1.4392 1.4392 2.0748 2.0748 2.7842 2.7842 3.3664 3.3664 3.7338 3.7338 4.3837 4.3837 4.5344 4.5344 8.4510 8.4510 8.7981 8.7981 8.8918 8.8918 9.6284 9.6284 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 0.1650-0.0000 ( 5621 PWs) bands (ev): -78.3273 -78.3273 -47.1689 -47.1689 -46.4620 -46.4620 -46.4589 -46.4589 -42.8349 -42.8349 -42.5462 -42.5462 -18.5246 -18.5246 -18.5042 -18.5042 -18.3564 -18.3564 -18.3343 -18.3343 -18.3275 -18.3275 -18.3157 -18.3157 -8.9081 -8.9081 -0.4667 -0.4667 -0.0989 -0.0989 1.8982 1.8982 2.1558 2.1558 2.7783 2.7783 2.9291 2.9291 3.0866 3.0866 3.4587 3.4587 3.7528 3.7528 9.3066 9.3066 10.1353 10.1353 10.5410 10.5410 10.9528 10.9528 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 0.1650 0.1695 ( 5661 PWs) bands (ev): -78.3273 -78.3273 -47.1690 -47.1690 -46.4619 -46.4619 -46.4591 -46.4591 -42.8350 -42.8350 -42.5463 -42.5463 -18.5234 -18.5234 -18.5058 -18.5058 -18.3550 -18.3550 -18.3359 -18.3359 -18.3271 -18.3271 -18.3165 -18.3165 -8.8730 -8.8730 -1.4791 -1.4791 1.0719 1.0719 1.6103 1.6103 1.7405 1.7405 2.8828 2.8828 3.3217 3.3217 3.5567 3.5567 3.7011 3.7011 3.7814 3.7814 8.9669 8.9669 9.2720 9.2720 9.9439 9.9439 10.5856 10.5856 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 0.1650 0.3390 ( 5685 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4616 -46.4616 -46.4594 -46.4594 -42.8351 -42.8351 -42.5463 -42.5463 -18.5206 -18.5206 -18.5089 -18.5089 -18.3519 -18.3519 -18.3395 -18.3395 -18.3257 -18.3257 -18.3179 -18.3179 -8.8138 -8.8138 -2.1597 -2.1597 1.2489 1.2489 1.3981 1.3981 2.1667 2.1667 2.9314 2.9314 3.3784 3.3784 3.7507 3.7507 4.3532 4.3532 4.5091 4.5091 8.1558 8.1558 8.7397 8.7397 8.7926 8.7926 9.9686 9.9686 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 0.3299-0.0000 ( 5673 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4616 -46.4616 -46.4593 -46.4593 -42.8351 -42.8351 -42.5465 -42.5465 -18.5228 -18.5228 -18.5084 -18.5084 -18.3545 -18.3545 -18.3394 -18.3394 -18.3265 -18.3265 -18.3185 -18.3185 -8.8731 -8.8731 -0.4232 -0.4232 -0.0153 -0.0153 1.5254 1.5254 2.0931 2.0931 2.7530 2.7530 2.8965 2.8965 3.3371 3.3371 3.6930 3.6930 3.8895 3.8895 8.6769 8.6769 9.8863 9.8863 10.2601 10.2601 10.8785 10.8785 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 0.3299 0.1695 ( 5696 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4615 -46.4615 -46.4595 -46.4595 -42.8352 -42.8352 -42.5465 -42.5465 -18.5219 -18.5219 -18.5096 -18.5096 -18.3535 -18.3535 -18.3408 -18.3408 -18.3258 -18.3258 -18.3191 -18.3191 -8.8388 -8.8388 -1.4194 -1.4194 1.0787 1.0787 1.3822 1.3822 1.6920 1.6920 3.0900 3.0900 3.3112 3.3112 3.6095 3.6095 3.7614 3.7614 3.9282 3.9282 8.0233 8.0233 9.5535 9.5535 9.7296 9.7296 10.7228 10.7228 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 0.3299 0.3390 ( 5676 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4613 -46.4613 -46.4596 -46.4596 -42.8351 -42.8351 -42.5465 -42.5465 -18.5202 -18.5202 -18.5117 -18.5117 -18.3515 -18.3515 -18.3432 -18.3432 -18.3246 -18.3246 -18.3195 -18.3195 -8.7812 -8.7812 -2.0976 -2.0976 0.9835 0.9835 1.3554 1.3554 2.2963 2.2963 3.2210 3.2210 3.5018 3.5018 3.8264 3.8264 4.2891 4.2891 4.4674 4.4674 7.0677 7.0677 8.5227 8.5227 9.4324 9.4324 10.3567 10.3567 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 0.4949-0.0000 ( 5689 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4611 -46.4611 -46.4598 -46.4598 -42.8352 -42.8352 -42.5466 -42.5466 -18.5201 -18.5201 -18.5129 -18.5129 -18.3517 -18.3517 -18.3444 -18.3444 -18.3260 -18.3260 -18.3205 -18.3205 -8.8449 -8.8449 -0.3842 -0.3842 0.0553 0.0553 1.2940 1.2940 2.0454 2.0454 2.6953 2.6953 2.8774 2.8774 3.3139 3.3139 3.8482 3.8482 4.4254 4.4254 7.5230 7.5230 9.6746 9.6746 10.3830 10.3830 10.8350 10.8351 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 0.4949 0.1695 ( 5691 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4610 -46.4610 -46.4599 -46.4599 -42.8352 -42.8352 -42.5466 -42.5466 -18.5197 -18.5197 -18.5136 -18.5136 -18.3513 -18.3513 -18.3451 -18.3451 -18.3253 -18.3253 -18.3206 -18.3206 -8.8112 -8.8112 -1.3715 -1.3715 1.0420 1.0420 1.2751 1.2751 1.6559 1.6559 3.1459 3.1459 3.2590 3.2590 3.5845 3.5845 3.8653 3.8653 4.3918 4.3918 7.0213 7.0213 9.5340 9.5340 9.7641 9.7641 10.4745 10.4745 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 0.4949 0.3390 ( 5675 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4610 -46.4610 -46.4599 -46.4599 -42.8352 -42.8352 -42.5466 -42.5466 -18.5192 -18.5192 -18.5146 -18.5146 -18.3508 -18.3508 -18.3464 -18.3464 -18.3243 -18.3243 -18.3204 -18.3204 -8.7547 -8.7547 -2.0481 -2.0481 0.8089 0.8089 1.3236 1.3236 2.3685 2.3685 3.2622 3.2622 3.7953 3.7953 4.0375 4.0375 4.3277 4.3277 4.4443 4.4443 6.0713 6.0713 8.3368 8.3368 9.9523 9.9523 10.5881 10.5881 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 = 0.1429 0.2474-0.0000 ( 5669 PWs) bands (ev): -78.3273 -78.3273 -47.1690 -47.1690 -46.4617 -46.4617 -46.4592 -46.4592 -42.8351 -42.8351 -42.5464 -42.5464 -18.5234 -18.5234 -18.5072 -18.5072 -18.3552 -18.3552 -18.3380 -18.3380 -18.3267 -18.3267 -18.3178 -18.3178 -8.8829 -8.8829 -0.4360 -0.4360 -0.0391 -0.0391 1.6379 1.6379 2.0755 2.0755 2.7717 2.7717 2.9056 2.9056 3.3870 3.3870 3.5125 3.5125 3.8379 3.8379 9.1287 9.1287 10.0305 10.0305 10.0960 10.0960 10.7427 10.7429 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 = 0.1429 0.2474 0.1695 ( 5676 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4616 -46.4616 -46.4593 -46.4593 -42.8351 -42.8351 -42.5464 -42.5464 -18.5225 -18.5225 -18.5084 -18.5084 -18.3541 -18.3541 -18.3392 -18.3392 -18.3263 -18.3263 -18.3181 -18.3181 -8.8483 -8.8483 -1.4363 -1.4363 1.0853 1.0853 1.4491 1.4491 1.6818 1.6818 3.0667 3.0667 3.3145 3.3145 3.6123 3.6123 3.6876 3.6876 3.8810 3.8810 8.4663 8.4663 9.4164 9.4164 9.6542 9.6542 10.6878 10.6878 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 = 0.1429 0.2474 0.3390 ( 5692 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4614 -46.4614 -46.4595 -46.4595 -42.8352 -42.8352 -42.5465 -42.5465 -18.5204 -18.5204 -18.5109 -18.5109 -18.3518 -18.3518 -18.3420 -18.3420 -18.3252 -18.3252 -18.3188 -18.3188 -8.7903 -8.7903 -2.1150 -2.1150 1.0666 1.0666 1.3469 1.3469 2.2675 2.2675 3.1841 3.1841 3.4030 3.4030 3.8032 3.8032 4.3120 4.3120 4.4735 4.4735 7.4623 7.4623 8.4464 8.4464 9.2686 9.2686 10.2938 10.2938 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 = 0.1429 0.4124-0.0000 ( 5665 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4612 -46.4612 -46.4597 -46.4597 -42.8351 -42.8351 -42.5465 -42.5465 -18.5210 -18.5210 -18.5115 -18.5115 -18.3529 -18.3529 -18.3425 -18.3425 -18.3261 -18.3261 -18.3201 -18.3201 -8.8513 -8.8513 -0.3942 -0.3942 0.0388 0.0388 1.4087 1.4087 1.9541 1.9541 2.7226 2.7226 2.8769 2.8769 3.4093 3.4093 3.7660 3.7660 4.2267 4.2267 8.0802 8.0802 9.5510 9.5510 10.1843 10.1843 10.6820 10.6821 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 = 0.1429 0.4124 0.1695 ( 5691 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4611 -46.4611 -46.4597 -46.4597 -42.8352 -42.8352 -42.5466 -42.5466 -18.5206 -18.5206 -18.5123 -18.5123 -18.3525 -18.3525 -18.3433 -18.3433 -18.3257 -18.3257 -18.3201 -18.3201 -8.8175 -8.8175 -1.3825 -1.3825 1.0869 1.0869 1.3175 1.3175 1.5928 1.5928 3.1518 3.1518 3.2894 3.2894 3.6137 3.6137 3.7972 3.7972 4.2201 4.2201 7.5211 7.5211 9.0612 9.0612 9.8853 9.8853 10.6833 10.6833 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 = 0.1429 0.4124 0.3390 ( 5686 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4610 -46.4610 -46.4598 -46.4598 -42.8352 -42.8352 -42.5466 -42.5466 -18.5196 -18.5196 -18.5138 -18.5138 -18.3517 -18.3517 -18.3447 -18.3447 -18.3251 -18.3251 -18.3198 -18.3198 -8.7607 -8.7607 -2.0593 -2.0593 0.8952 0.8952 1.2698 1.2698 2.3593 2.3593 3.3185 3.3185 3.6455 3.6455 3.9671 3.9671 4.2893 4.2893 4.4356 4.4356 6.5732 6.5732 8.0187 8.0187 9.9308 9.9308 10.6858 10.6858 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 = 0.1429 0.5774-0.0000 ( 5693 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4608 -46.4608 -46.4600 -46.4600 -42.8352 -42.8352 -42.5467 -42.5467 -18.5190 -18.5190 -18.5144 -18.5144 -18.3514 -18.3514 -18.3451 -18.3451 -18.3260 -18.3260 -18.3211 -18.3211 -8.8372 -8.8372 -0.3741 -0.3741 0.0748 0.0748 1.3216 1.3216 1.8985 1.8985 2.6968 2.6968 2.8637 2.8637 3.3918 3.3918 3.8380 3.8380 4.5703 4.5703 7.4908 7.4908 9.3380 9.3380 10.0500 10.0500 10.6396 10.6396 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 = 0.1429 0.5774 0.1695 ( 5689 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4608 -46.4608 -46.4600 -46.4600 -42.8352 -42.8352 -42.5466 -42.5466 -18.5190 -18.5190 -18.5148 -18.5148 -18.3516 -18.3516 -18.3452 -18.3452 -18.3259 -18.3259 -18.3206 -18.3206 -8.8037 -8.8037 -1.3588 -1.3588 1.0839 1.0839 1.2691 1.2691 1.5542 1.5542 3.1759 3.1759 3.2526 3.2526 3.5972 3.5972 3.8546 3.8546 4.5267 4.5267 7.0152 7.0152 8.8537 8.8537 10.0219 10.0219 10.3684 10.3684 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 = 0.1429 0.5774 0.3390 ( 5693 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4608 -46.4608 -46.4601 -46.4601 -42.8352 -42.8352 -42.5466 -42.5466 -18.5188 -18.5188 -18.5156 -18.5156 -18.3519 -18.3519 -18.3456 -18.3456 -18.3256 -18.3256 -18.3199 -18.3199 -8.7474 -8.7474 -2.0347 -2.0347 0.8295 0.8295 1.2340 1.2340 2.3925 2.3925 3.3152 3.3152 3.7791 3.7791 4.0887 4.0887 4.3739 4.3739 4.4616 4.4616 6.0549 6.0549 7.8316 7.8316 10.3119 10.3119 10.6116 10.6116 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 = 0.2857 0.4949-0.0000 ( 5691 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4607 -46.4607 -46.4601 -46.4601 -42.8352 -42.8352 -42.5467 -42.5467 -18.5187 -18.5187 -18.5149 -18.5149 -18.3520 -18.3520 -18.3446 -18.3446 -18.3260 -18.3260 -18.3213 -18.3213 -8.8338 -8.8338 -0.3706 -0.3706 0.0830 0.0830 1.4435 1.4435 1.7024 1.7024 2.7140 2.7140 2.8439 2.8439 3.4893 3.4893 3.8032 3.8032 4.5728 4.5728 7.9018 7.9018 8.6263 8.6263 10.0994 10.0994 10.3910 10.3910 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 = 0.2857 0.4949 0.1695 ( 5684 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4607 -46.4607 -46.4601 -46.4601 -42.8352 -42.8352 -42.5466 -42.5466 -18.5186 -18.5186 -18.5153 -18.5153 -18.3523 -18.3523 -18.3445 -18.3445 -18.3262 -18.3262 -18.3206 -18.3206 -8.8004 -8.8004 -1.3533 -1.3533 1.1703 1.1703 1.2970 1.2970 1.4004 1.4004 3.1984 3.1984 3.2539 3.2539 3.6314 3.6314 3.8258 3.8258 4.5264 4.5264 7.4082 7.4082 8.1315 8.1315 10.1306 10.1306 10.3856 10.3856 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 = 0.2857 0.4949 0.3390 ( 5690 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4607 -46.4607 -46.4602 -46.4602 -42.8352 -42.8352 -42.5466 -42.5466 -18.5185 -18.5185 -18.5161 -18.5161 -18.3528 -18.3528 -18.3445 -18.3445 -18.3266 -18.3266 -18.3196 -18.3196 -8.7443 -8.7443 -2.0290 -2.0290 0.9190 0.9190 1.1056 1.1056 2.4065 2.4065 3.3826 3.3826 3.7274 3.7274 4.0987 4.0987 4.3466 4.3466 4.4538 4.4538 6.4615 6.4615 7.1852 7.1852 10.5084 10.5084 10.7288 10.7289 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 0.1650-0.1695 ( 5661 PWs) bands (ev): -78.3273 -78.3273 -47.1690 -47.1690 -46.4619 -46.4619 -46.4591 -46.4591 -42.8350 -42.8350 -42.5463 -42.5463 -18.5234 -18.5234 -18.5058 -18.5058 -18.3551 -18.3551 -18.3358 -18.3358 -18.3273 -18.3273 -18.3163 -18.3163 -8.8730 -8.8730 -1.4792 -1.4792 1.0728 1.0728 1.6074 1.6074 1.7413 1.7413 2.8863 2.8863 3.3164 3.3164 3.5524 3.5524 3.7110 3.7110 3.7798 3.7798 9.0060 9.0060 9.2656 9.2656 9.9227 9.9227 10.6076 10.6076 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 0.1650-0.3390 ( 5685 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4616 -46.4616 -46.4594 -46.4594 -42.8351 -42.8351 -42.5463 -42.5463 -18.5207 -18.5207 -18.5089 -18.5089 -18.3519 -18.3519 -18.3394 -18.3394 -18.3258 -18.3258 -18.3178 -18.3178 -8.8138 -8.8138 -2.1598 -2.1598 1.2483 1.2483 1.3985 1.3985 2.1663 2.1663 2.9326 2.9326 3.3769 3.3769 3.7503 3.7503 4.3553 4.3553 4.5089 4.5089 8.1766 8.1766 8.7332 8.7332 8.7755 8.7755 9.9780 9.9780 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 0.3299-0.1695 ( 5696 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4615 -46.4615 -46.4594 -46.4594 -42.8352 -42.8352 -42.5465 -42.5465 -18.5221 -18.5221 -18.5095 -18.5095 -18.3538 -18.3538 -18.3405 -18.3405 -18.3264 -18.3264 -18.3183 -18.3183 -8.8388 -8.8388 -1.4200 -1.4200 1.0858 1.0858 1.3709 1.3709 1.6929 1.6929 3.1098 3.1098 3.2891 3.2891 3.5982 3.5982 3.7597 3.7597 3.9507 3.9507 8.0820 8.0820 9.6519 9.6519 9.7055 9.7055 10.4947 10.4947 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 0.3299-0.3390 ( 5676 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4613 -46.4613 -46.4596 -46.4596 -42.8351 -42.8351 -42.5465 -42.5465 -18.5203 -18.5203 -18.5116 -18.5116 -18.3518 -18.3518 -18.3430 -18.3430 -18.3251 -18.3251 -18.3189 -18.3189 -8.7811 -8.7811 -2.0978 -2.0978 0.9825 0.9825 1.3558 1.3558 2.2950 2.2950 3.2298 3.2298 3.4894 3.4894 3.8207 3.8207 4.3034 4.3034 4.4671 4.4671 7.0882 7.0882 8.5146 8.5146 9.4417 9.4417 10.3747 10.3747 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 0.4949-0.1695 ( 5691 PWs) bands (ev): -78.3273 -78.3273 -47.1692 -47.1692 -46.4610 -46.4610 -46.4598 -46.4598 -42.8352 -42.8352 -42.5466 -42.5466 -18.5200 -18.5200 -18.5134 -18.5134 -18.3518 -18.3518 -18.3448 -18.3448 -18.3258 -18.3258 -18.3200 -18.3200 -8.8112 -8.8112 -1.3719 -1.3719 1.0480 1.0480 1.2668 1.2668 1.6563 1.6563 3.1623 3.1623 3.2425 3.2425 3.5844 3.5844 3.8594 3.8594 4.4030 4.4030 7.0430 7.0430 9.5244 9.5244 9.9508 9.9508 10.1846 10.1846 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 0.4949-0.3390 ( 5675 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4610 -46.4610 -46.4599 -46.4599 -42.8352 -42.8352 -42.5466 -42.5466 -18.5194 -18.5194 -18.5145 -18.5145 -18.3511 -18.3511 -18.3461 -18.3461 -18.3247 -18.3247 -18.3199 -18.3199 -8.7547 -8.7547 -2.0482 -2.0482 0.8084 0.8084 1.3238 1.3238 2.3677 2.3677 3.2649 3.2649 3.7976 3.7976 4.0087 4.0087 4.3492 4.3492 4.4512 4.4512 6.0782 6.0782 8.3332 8.3332 10.0507 10.0507 10.5652 10.5652 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 =-0.1429 0.4124-0.1695 ( 5691 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4612 -46.4612 -46.4597 -46.4597 -42.8352 -42.8352 -42.5466 -42.5466 -18.5207 -18.5207 -18.5122 -18.5122 -18.3527 -18.3527 -18.3431 -18.3431 -18.3261 -18.3261 -18.3197 -18.3197 -8.8174 -8.8174 -1.3829 -1.3829 1.0927 1.0927 1.3086 1.3086 1.5943 1.5943 3.1637 3.1637 3.2771 3.2771 3.6126 3.6126 3.7927 3.7927 4.2299 4.2299 7.5487 7.5487 9.0510 9.0510 9.9806 9.9806 10.4423 10.4423 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 =-0.1429 0.4124-0.3390 ( 5686 PWs) bands (ev): -78.3273 -78.3273 -47.1691 -47.1691 -46.4611 -46.4611 -46.4598 -46.4598 -42.8352 -42.8352 -42.5466 -42.5466 -18.5197 -18.5197 -18.5137 -18.5137 -18.3519 -18.3519 -18.3445 -18.3445 -18.3254 -18.3254 -18.3195 -18.3195 -8.7607 -8.7607 -2.0594 -2.0594 0.8947 0.8947 1.2701 1.2701 2.3586 2.3586 3.3225 3.3225 3.6408 3.6408 3.9547 3.9547 4.3044 4.3044 4.4365 4.4365 6.5827 6.5827 8.0123 8.0123 9.9813 9.9813 10.6996 10.6996 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 5.4480 ev ! total energy = -478.97295296 Ry Harris-Foulkes estimate = -478.97295295 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -342.84656100 Ry hartree contribution = 182.74199288 Ry xc contribution = -69.64664921 Ry ewald contribution = -249.22173562 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na2PdC2.save init_run : 1.49s CPU 1.64s WALL ( 1 calls) electrons : 34.42s CPU 37.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 28.76s CPU 30.53s WALL ( 9 calls) sum_band : 4.97s CPU 5.29s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 0.58s CPU 0.93s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 608 calls) cegterg : 27.91s CPU 28.23s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.41s WALL ( 288 calls) addusdens : 0.42s CPU 0.70s WALL ( 9 calls) Called by *egterg: h_psi : 19.74s CPU 19.99s WALL ( 1140 calls) s_psi : 0.60s CPU 0.58s WALL ( 1140 calls) g_psi : 0.05s CPU 0.05s WALL ( 820 calls) cdiaghg : 5.57s CPU 5.66s WALL ( 1108 calls) cegterg:over : 0.88s CPU 0.88s WALL ( 820 calls) cegterg:upda : 0.80s CPU 0.77s WALL ( 820 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 288 calls) cdiaghg:chol : 0.27s CPU 0.34s WALL ( 1108 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 1108 calls) cdiaghg:para : 0.36s CPU 0.32s WALL ( 2216 calls) Called by h_psi: h_psi:vloc : 18.11s CPU 18.33s WALL ( 1140 calls) h_psi:vnl : 1.56s CPU 1.58s WALL ( 1140 calls) add_vuspsi : 0.73s CPU 0.70s WALL ( 1140 calls) General routines calbec : 1.08s CPU 1.14s WALL ( 1428 calls) fft : 0.18s CPU 0.17s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 19.70s CPU 19.88s WALL ( 190712 calls) interpolate : 0.07s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 6.47s CPU 6.59s WALL ( 191082 calls) PWSCF : 39.23s CPU 47.07s WALL This run was terminated on: 16:20: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=