Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:42:13 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 79 34 9 6241 1770 265 Max 80 35 10 6248 1797 272 Sum 2857 1237 349 224771 64085 9665 bravais-lattice index = 14 lattice parameter (alat) = 8.7173 a.u. unit-cell volume = 1045.8997 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 8.717306 celldm(2)= 1.000000 celldm(3)= 1.823109 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 1.823109 ) 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 0.548514 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Pd 18.00 106.42000 Pd( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9115543 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9115543 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1828379), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1828379), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1828379), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1828379), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1828379), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1828379), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1828379), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 224771 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 64085 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 466, 116) NL pseudopotentials 0.54 Mb ( 233, 152) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6243) G-vector shells 0.02 Mb ( 2908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.30 Mb ( 466, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.54 Mb ( 152, 2, 116) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99369, renormalised to 96.00000 Starting wfc are 100 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 10.5 secs total energy = -1278.85253245 Ry Harris-Foulkes estimate = -1279.76635114 Ry estimated scf accuracy < 1.09952891 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.3 secs total energy = -1277.62147862 Ry Harris-Foulkes estimate = -1280.86371124 Ry estimated scf accuracy < 11.74698652 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.1 total cpu time spent up to now is 23.6 secs total energy = -1279.47373971 Ry Harris-Foulkes estimate = -1279.52400503 Ry estimated scf accuracy < 0.17207190 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.6 secs total energy = -1279.48739202 Ry Harris-Foulkes estimate = -1279.49061823 Ry estimated scf accuracy < 0.01036564 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -1279.48859119 Ry Harris-Foulkes estimate = -1279.48867940 Ry estimated scf accuracy < 0.00026500 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 3.3 total cpu time spent up to now is 40.0 secs total energy = -1279.48864697 Ry Harris-Foulkes estimate = -1279.48864757 Ry estimated scf accuracy < 0.00000191 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 4.0 total cpu time spent up to now is 47.3 secs total energy = -1279.48864818 Ry Harris-Foulkes estimate = -1279.48864828 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 52.2 secs total energy = -1279.48864821 Ry Harris-Foulkes estimate = -1279.48864821 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8031 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0469 -67.0469 -67.0440 -67.0440 -67.0435 -67.0435 -67.0406 -67.0406 -66.9285 -66.9285 -66.9285 -66.9285 -44.7644 -44.7644 -44.7644 -44.7644 -40.3090 -40.3090 -40.3089 -40.3089 -40.2777 -40.2777 -40.2777 -40.2777 -33.9947 -33.9947 -33.9872 -33.9872 -33.9819 -33.9819 -33.9743 -33.9743 -33.8715 -33.8715 -33.8711 -33.8711 -33.7098 -33.7098 -33.7090 -33.7090 -33.7056 -33.7056 -33.6988 -33.6988 -33.6938 -33.6938 -33.6891 -33.6891 -33.6872 -33.6872 -33.6778 -33.6778 -33.5966 -33.5966 -33.5961 -33.5961 -33.5653 -33.5653 -33.5651 -33.5651 1.4461 1.4461 2.9988 2.9988 4.1237 4.1237 5.0255 5.0255 5.0487 5.0487 5.0579 5.0579 5.3541 5.3541 5.4009 5.4009 5.5489 5.5489 5.6151 5.6151 5.7514 5.7514 5.8989 5.8989 5.9738 5.9738 9.8225 9.8225 10.3457 10.3457 10.4623 10.4623 11.0310 11.0310 11.3378 11.3378 11.4235 11.4235 12.5477 12.5477 12.5621 12.5621 12.5882 12.5882 13.0744 13.0744 13.1941 13.1941 13.2084 13.2084 13.3321 13.3321 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 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 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 0.1828 ( 8025 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0465 -67.0465 -67.0453 -67.0453 -67.0422 -67.0422 -67.0410 -67.0410 -66.9285 -66.9285 -66.9285 -66.9285 -44.7644 -44.7644 -44.7644 -44.7644 -40.3090 -40.3090 -40.3089 -40.3089 -40.2777 -40.2777 -40.2777 -40.2777 -33.9933 -33.9933 -33.9901 -33.9901 -33.9790 -33.9790 -33.9756 -33.9756 -33.8714 -33.8714 -33.8712 -33.8712 -33.7090 -33.7090 -33.7069 -33.7069 -33.7068 -33.7068 -33.7022 -33.7022 -33.6924 -33.6924 -33.6901 -33.6901 -33.6840 -33.6840 -33.6796 -33.6796 -33.5964 -33.5964 -33.5962 -33.5962 -33.5652 -33.5652 -33.5652 -33.5652 1.6815 1.6815 2.3444 2.3444 4.6803 4.6803 4.9827 4.9827 5.0304 5.0304 5.0470 5.0470 5.3552 5.3552 5.3763 5.3763 5.6452 5.6452 5.6544 5.6544 5.7915 5.7915 5.8652 5.8652 6.4234 6.4234 8.0846 8.0846 10.5538 10.5538 10.6845 10.6845 11.0655 11.0655 11.2131 11.2131 12.1542 12.1542 12.2163 12.2163 12.2308 12.2308 12.4597 12.4597 12.5073 12.5073 12.5387 12.5387 13.6623 13.6623 13.9029 13.9029 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 8013 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0467 -67.0467 -67.0438 -67.0438 -67.0437 -67.0437 -67.0408 -67.0408 -66.9285 -66.9285 -66.9285 -66.9285 -44.7644 -44.7644 -44.7644 -44.7644 -40.3090 -40.3090 -40.3090 -40.3090 -40.2777 -40.2777 -40.2777 -40.2777 -33.9940 -33.9940 -33.9864 -33.9864 -33.9828 -33.9828 -33.9749 -33.9749 -33.8719 -33.8719 -33.8715 -33.8715 -33.7096 -33.7096 -33.7085 -33.7085 -33.7054 -33.7054 -33.6984 -33.6984 -33.6947 -33.6947 -33.6904 -33.6904 -33.6854 -33.6854 -33.6778 -33.6778 -33.5965 -33.5965 -33.5961 -33.5961 -33.5654 -33.5654 -33.5653 -33.5653 1.7204 1.7204 3.2723 3.2723 4.2580 4.2580 5.0010 5.0010 5.0407 5.0407 5.1033 5.1033 5.3809 5.3809 5.4206 5.4206 5.5537 5.5537 5.5694 5.5694 5.7201 5.7201 5.9309 5.9309 6.0081 6.0081 8.5788 8.5788 9.4678 9.4678 9.9425 9.9425 10.1032 10.1032 10.8519 10.8519 11.1261 11.1261 11.3647 11.3647 11.8431 11.8431 12.4084 12.4084 12.6881 12.6881 12.9692 12.9692 13.1060 13.1060 14.0622 14.0622 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1828 ( 8017 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0463 -67.0463 -67.0452 -67.0452 -67.0423 -67.0423 -67.0412 -67.0412 -66.9285 -66.9285 -66.9285 -66.9285 -44.7644 -44.7644 -44.7644 -44.7644 -40.3090 -40.3090 -40.3090 -40.3090 -40.2777 -40.2777 -40.2777 -40.2777 -33.9927 -33.9927 -33.9895 -33.9895 -33.9796 -33.9796 -33.9762 -33.9762 -33.8718 -33.8718 -33.8716 -33.8716 -33.7089 -33.7089 -33.7072 -33.7072 -33.7061 -33.7061 -33.7017 -33.7017 -33.6929 -33.6929 -33.6908 -33.6908 -33.6833 -33.6833 -33.6795 -33.6795 -33.5963 -33.5963 -33.5962 -33.5962 -33.5654 -33.5654 -33.5653 -33.5653 1.9541 1.9541 2.6130 2.6130 4.7406 4.7406 4.9990 4.9990 5.0243 5.0243 5.0524 5.0524 5.3776 5.3776 5.4038 5.4038 5.6065 5.6065 5.6464 5.6464 5.7620 5.7620 5.8594 5.8594 6.5667 6.5667 8.2704 8.2704 8.8132 8.8132 9.4444 9.4444 9.7376 9.7376 10.4366 10.4366 11.2563 11.2563 11.6696 11.6696 12.5029 12.5029 13.1450 13.1450 13.4332 13.4332 13.5073 13.5073 13.7583 13.7583 14.0145 14.0146 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8000 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0462 -67.0462 -67.0442 -67.0442 -67.0432 -67.0432 -67.0413 -67.0413 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7645 -44.7645 -40.3091 -40.3091 -40.3090 -40.3090 -40.2778 -40.2778 -40.2777 -40.2777 -33.9923 -33.9923 -33.9850 -33.9850 -33.9842 -33.9842 -33.9767 -33.9767 -33.8726 -33.8726 -33.8722 -33.8722 -33.7101 -33.7101 -33.7064 -33.7064 -33.7048 -33.7048 -33.6974 -33.6974 -33.6972 -33.6972 -33.6918 -33.6918 -33.6831 -33.6831 -33.6784 -33.6784 -33.5963 -33.5963 -33.5960 -33.5960 -33.5657 -33.5657 -33.5656 -33.5656 2.5138 2.5138 4.0018 4.0018 4.5646 4.5646 4.7566 4.7566 4.9809 4.9809 5.1613 5.1613 5.4001 5.4001 5.5364 5.5364 5.5619 5.5619 5.6351 5.6351 5.6940 5.6940 5.9029 5.9029 6.3430 6.3430 6.6236 6.6236 7.8249 7.8249 8.5055 8.5055 8.9500 8.9500 10.1040 10.1040 10.5944 10.5944 11.1296 11.1296 11.9082 11.9082 11.9843 11.9843 12.1580 12.1580 12.9158 12.9158 14.4645 14.4645 14.6184 14.6184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1828 ( 7998 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0458 -67.0458 -67.0450 -67.0450 -67.0424 -67.0424 -67.0416 -67.0416 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7645 -44.7645 -40.3091 -40.3091 -40.3090 -40.3090 -40.2777 -40.2777 -40.2777 -40.2777 -33.9912 -33.9912 -33.9884 -33.9884 -33.9808 -33.9808 -33.9778 -33.9778 -33.8725 -33.8725 -33.8723 -33.8723 -33.7093 -33.7093 -33.7074 -33.7074 -33.7038 -33.7038 -33.7002 -33.7002 -33.6947 -33.6947 -33.6923 -33.6923 -33.6819 -33.6819 -33.6795 -33.6795 -33.5962 -33.5962 -33.5961 -33.5961 -33.5657 -33.5657 -33.5656 -33.5656 2.7392 2.7392 3.3698 3.3698 4.7551 4.7551 4.8183 4.8183 5.0192 5.0192 5.0841 5.0841 5.4676 5.4676 5.5318 5.5318 5.5996 5.5996 5.6344 5.6344 5.7471 5.7471 5.8533 5.8533 6.6090 6.6090 7.1490 7.1490 7.3566 7.3566 8.7138 8.7138 8.8000 8.8000 9.5186 9.5186 10.4737 10.4737 10.8544 10.8544 11.3711 11.3711 12.3092 12.3092 12.8256 12.8256 13.6188 13.6188 14.3960 14.3960 14.5047 14.5047 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0914 0.0914 0.0002 0.0002 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7992 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0457 -67.0457 -67.0446 -67.0446 -67.0428 -67.0428 -67.0417 -67.0417 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7645 -44.7645 -40.3091 -40.3091 -40.3091 -40.3091 -40.2778 -40.2778 -40.2777 -40.2777 -33.9908 -33.9908 -33.9866 -33.9866 -33.9826 -33.9826 -33.9782 -33.9782 -33.8729 -33.8729 -33.8726 -33.8726 -33.7104 -33.7104 -33.7052 -33.7052 -33.7041 -33.7041 -33.6989 -33.6989 -33.6966 -33.6966 -33.6926 -33.6926 -33.6819 -33.6819 -33.6788 -33.6788 -33.5962 -33.5962 -33.5960 -33.5960 -33.5658 -33.5658 -33.5657 -33.5657 3.4879 3.4879 3.9945 3.9945 4.4822 4.4822 4.7885 4.7885 5.0416 5.0416 5.1197 5.1197 5.4806 5.4806 5.6407 5.6407 5.6678 5.6678 5.6707 5.6707 5.8402 5.8402 5.9215 5.9215 6.0413 6.0413 6.1951 6.1951 6.8831 6.8831 7.9257 7.9257 8.1027 8.1027 9.6894 9.6894 10.4944 10.4944 11.2473 11.2473 11.7884 11.7884 12.1820 12.1820 12.9118 12.9118 12.9938 12.9938 13.1336 13.1336 13.5908 13.5908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.1828 ( 7982 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0455 -67.0455 -67.0450 -67.0450 -67.0424 -67.0424 -67.0419 -67.0419 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7645 -44.7645 -40.3091 -40.3091 -40.3091 -40.3091 -40.2777 -40.2777 -40.2777 -40.2777 -33.9900 -33.9900 -33.9881 -33.9881 -33.9811 -33.9811 -33.9791 -33.9791 -33.8728 -33.8728 -33.8727 -33.8727 -33.7096 -33.7096 -33.7074 -33.7074 -33.7020 -33.7020 -33.6990 -33.6990 -33.6962 -33.6962 -33.6935 -33.6935 -33.6812 -33.6812 -33.6796 -33.6796 -33.5961 -33.5961 -33.5960 -33.5960 -33.5658 -33.5658 -33.5657 -33.5657 3.6794 3.6794 4.0401 4.0401 4.3410 4.3410 4.5873 4.5873 5.0212 5.0212 5.0443 5.0443 5.5081 5.5081 5.5412 5.5412 5.6089 5.6089 5.6556 5.6556 5.8287 5.8287 5.8692 5.8692 6.0142 6.0142 6.0329 6.0329 7.8415 7.8415 8.3853 8.3853 8.4301 8.4301 9.1405 9.1405 10.4138 10.4138 10.4594 10.4594 11.2372 11.2372 11.2540 11.2540 12.6340 12.6340 13.4995 13.4995 14.2340 14.2340 14.7907 14.7907 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 8009 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0463 -67.0463 -67.0441 -67.0441 -67.0434 -67.0434 -67.0412 -67.0412 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7644 -44.7644 -40.3092 -40.3092 -40.3089 -40.3089 -40.2778 -40.2778 -40.2777 -40.2777 -33.9928 -33.9928 -33.9850 -33.9850 -33.9842 -33.9842 -33.9762 -33.9762 -33.8725 -33.8725 -33.8720 -33.8720 -33.7098 -33.7098 -33.7071 -33.7071 -33.7050 -33.7050 -33.6979 -33.6979 -33.6964 -33.6964 -33.6913 -33.6913 -33.6838 -33.6838 -33.6781 -33.6781 -33.5964 -33.5964 -33.5960 -33.5960 -33.5657 -33.5657 -33.5655 -33.5655 2.2562 2.2562 3.7873 3.7873 4.4825 4.4825 4.8937 4.8937 4.9648 4.9648 5.1512 5.1512 5.4115 5.4115 5.5178 5.5178 5.5565 5.5565 5.5939 5.5939 5.6782 5.6782 5.9026 5.9026 6.2486 6.2486 7.3733 7.3733 7.8130 7.8130 8.8998 8.8998 9.5347 9.5347 9.6929 9.6929 10.3372 10.3372 11.5268 11.5268 11.6452 11.6452 12.5899 12.5899 12.6054 12.6054 14.1457 14.1457 14.1678 14.1678 14.3174 14.3174 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1828 ( 7990 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0460 -67.0460 -67.0450 -67.0450 -67.0424 -67.0424 -67.0415 -67.0415 -66.9285 -66.9285 -66.9285 -66.9285 -44.7645 -44.7645 -44.7644 -44.7644 -40.3092 -40.3092 -40.3089 -40.3089 -40.2778 -40.2778 -40.2777 -40.2777 -33.9916 -33.9916 -33.9886 -33.9886 -33.9805 -33.9805 -33.9774 -33.9774 -33.8724 -33.8724 -33.8720 -33.8720 -33.7093 -33.7093 -33.7064 -33.7064 -33.7052 -33.7052 -33.7006 -33.7006 -33.6944 -33.6944 -33.6916 -33.6916 -33.6825 -33.6825 -33.6794 -33.6794 -33.5963 -33.5963 -33.5960 -33.5960 -33.5657 -33.5657 -33.5654 -33.5654 2.4854 2.4854 3.1305 3.1305 4.7900 4.7900 4.9072 4.9072 5.0068 5.0068 5.0759 5.0759 5.4505 5.4505 5.5056 5.5056 5.5654 5.5654 5.6650 5.6650 5.7164 5.7164 5.8602 5.8602 6.8349 6.8349 7.6436 7.6436 7.8873 7.8873 8.3775 8.3775 8.7258 8.7258 8.8594 8.8594 11.3945 11.3945 11.6189 11.6189 12.3623 12.3623 12.7048 12.7048 13.1455 13.1455 13.2007 13.2007 13.5232 13.5232 13.5989 13.5989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0400 0.0400 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 8007 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0457 -67.0457 -67.0446 -67.0446 -67.0428 -67.0428 -67.0417 -67.0417 -66.9285 -66.9285 -66.9285 -66.9285 -44.7646 -44.7646 -44.7644 -44.7644 -40.3093 -40.3093 -40.3088 -40.3088 -40.2778 -40.2778 -40.2777 -40.2777 -33.9908 -33.9908 -33.9866 -33.9866 -33.9826 -33.9826 -33.9783 -33.9783 -33.8732 -33.8732 -33.8724 -33.8724 -33.7101 -33.7101 -33.7053 -33.7053 -33.7039 -33.7039 -33.6990 -33.6990 -33.6976 -33.6976 -33.6918 -33.6918 -33.6824 -33.6824 -33.6785 -33.6785 -33.5964 -33.5964 -33.5958 -33.5958 -33.5660 -33.5660 -33.5656 -33.5656 3.2477 3.2477 4.4536 4.4536 4.4928 4.4928 4.7819 4.7819 5.0038 5.0038 5.1316 5.1316 5.3458 5.3458 5.5369 5.5369 5.5908 5.5908 5.6768 5.6768 5.8045 5.8045 5.8782 5.8782 6.1553 6.1553 6.7500 6.7500 6.8780 6.8780 7.4504 7.4504 8.3682 8.3682 8.7011 8.7011 9.7823 9.7823 11.8970 11.8970 12.4462 12.4462 12.6431 12.6431 13.4939 13.4939 13.8107 13.8107 13.9987 13.9987 14.3074 14.3075 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2029 0.2029 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 = 0.1667 0.4811 0.1828 ( 8002 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0455 -67.0455 -67.0450 -67.0450 -67.0424 -67.0424 -67.0419 -67.0419 -66.9285 -66.9285 -66.9285 -66.9285 -44.7646 -44.7646 -44.7644 -44.7644 -40.3093 -40.3093 -40.3088 -40.3088 -40.2778 -40.2778 -40.2777 -40.2777 -33.9900 -33.9900 -33.9881 -33.9881 -33.9811 -33.9811 -33.9791 -33.9791 -33.8731 -33.8731 -33.8724 -33.8724 -33.7099 -33.7099 -33.7061 -33.7061 -33.7031 -33.7031 -33.6992 -33.6992 -33.6972 -33.6972 -33.6922 -33.6922 -33.6820 -33.6820 -33.6790 -33.6790 -33.5963 -33.5963 -33.5958 -33.5958 -33.5660 -33.5660 -33.5656 -33.5656 3.4581 3.4581 4.0222 4.0222 4.5716 4.5716 4.7241 4.7241 5.0314 5.0314 5.0546 5.0546 5.3887 5.3887 5.5632 5.5632 5.6083 5.6083 5.6838 5.6838 5.8095 5.8095 5.9162 5.9162 6.1002 6.1002 6.4984 6.4984 7.3841 7.3841 7.8136 7.8136 8.0933 8.0933 8.8028 8.8028 10.3499 10.3499 11.0873 11.0873 11.7054 11.7054 12.2378 12.2378 12.9255 12.9255 13.0266 13.0266 14.7272 14.7272 14.8363 14.8363 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 = 0.3333 0.5774-0.0000 ( 8010 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0452 -67.0452 -67.0452 -67.0452 -67.0423 -67.0423 -67.0423 -67.0423 -66.9286 -66.9286 -66.9286 -66.9286 -44.7646 -44.7646 -44.7644 -44.7644 -40.3095 -40.3095 -40.3087 -40.3087 -40.2779 -40.2779 -40.2776 -40.2776 -33.9889 -33.9889 -33.9886 -33.9886 -33.9806 -33.9806 -33.9803 -33.9803 -33.8735 -33.8735 -33.8724 -33.8724 -33.7099 -33.7099 -33.7043 -33.7043 -33.7031 -33.7031 -33.7005 -33.7005 -33.6985 -33.6985 -33.6914 -33.6914 -33.6823 -33.6823 -33.6783 -33.6783 -33.5964 -33.5964 -33.5956 -33.5956 -33.5662 -33.5662 -33.5656 -33.5656 4.1501 4.1501 4.1855 4.1855 4.5211 4.5211 4.9497 4.9497 5.0887 5.0887 5.1319 5.1319 5.3385 5.3385 5.3835 5.3835 5.5501 5.5501 5.5579 5.5579 5.6602 5.6602 5.7896 5.7896 6.2465 6.2465 6.8392 6.8392 6.9180 6.9180 7.3644 7.3644 7.7356 7.7356 7.7968 7.7968 8.8652 8.8652 13.4140 13.4140 13.4183 13.4183 13.4946 13.4946 13.7105 13.7105 13.7448 13.7448 13.7746 13.7746 14.2592 14.2611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.1828 ( 7986 PWs) bands (ev): -75.9483 -75.9483 -75.9483 -75.9483 -67.0452 -67.0452 -67.0452 -67.0452 -67.0423 -67.0423 -67.0423 -67.0423 -66.9286 -66.9286 -66.9285 -66.9285 -44.7646 -44.7646 -44.7644 -44.7644 -40.3095 -40.3095 -40.3087 -40.3087 -40.2779 -40.2779 -40.2776 -40.2776 -33.9888 -33.9888 -33.9885 -33.9885 -33.9807 -33.9807 -33.9803 -33.9803 -33.8735 -33.8735 -33.8724 -33.8724 -33.7101 -33.7101 -33.7042 -33.7042 -33.7031 -33.7031 -33.6997 -33.6997 -33.6987 -33.6987 -33.6917 -33.6917 -33.6825 -33.6825 -33.6784 -33.6784 -33.5964 -33.5964 -33.5956 -33.5956 -33.5661 -33.5661 -33.5655 -33.5655 4.3070 4.3070 4.3564 4.3564 4.6003 4.6003 4.8017 4.8017 4.8117 4.8117 4.8442 4.8442 5.2751 5.2751 5.5346 5.5346 5.5364 5.5364 5.6714 5.6714 5.8096 5.8096 5.8414 5.8414 6.3073 6.3073 6.4570 6.4570 6.4883 6.4883 6.9613 6.9613 8.5836 8.5836 8.6030 8.6030 9.7192 9.7192 11.4270 11.4270 11.5667 11.5667 11.5987 11.5987 14.3769 14.3769 14.3803 14.3803 14.8285 14.8285 15.1826 15.1900 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9971 0.9971 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 8.6825 ev ! total energy = -1279.48864821 Ry Harris-Foulkes estimate = -1279.48864821 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -901.91562165 Ry hartree contribution = 455.10547838 Ry xc contribution = -167.28472353 Ry ewald contribution = -665.39356055 Ry smearing contrib. (-TS) = -0.00022086 Ry convergence has been achieved in 9 iterations Writing output data file Mg3Pd.save init_run : 1.92s CPU 2.16s WALL ( 1 calls) electrons : 52.81s CPU 54.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.59s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 44.39s CPU 44.91s WALL ( 9 calls) sum_band : 7.31s CPU 7.79s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 0.90s CPU 1.54s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 266 calls) cegterg : 43.39s CPU 43.85s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.42s WALL ( 126 calls) addusdens : 0.66s CPU 1.11s WALL ( 9 calls) Called by *egterg: h_psi : 27.27s CPU 27.54s WALL ( 546 calls) s_psi : 1.45s CPU 1.43s WALL ( 546 calls) g_psi : 0.05s CPU 0.06s WALL ( 406 calls) cdiaghg : 10.04s CPU 10.17s WALL ( 532 calls) cegterg:over : 1.85s CPU 1.92s WALL ( 406 calls) cegterg:upda : 1.58s CPU 1.61s WALL ( 406 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 126 calls) cdiaghg:chol : 0.60s CPU 0.61s WALL ( 532 calls) cdiaghg:inve : 0.45s CPU 0.46s WALL ( 532 calls) cdiaghg:para : 0.78s CPU 0.83s WALL ( 1064 calls) Called by h_psi: h_psi:vloc : 24.27s CPU 24.52s WALL ( 546 calls) h_psi:vnl : 2.89s CPU 2.92s WALL ( 546 calls) add_vuspsi : 1.44s CPU 1.42s WALL ( 546 calls) General routines calbec : 2.01s CPU 2.07s WALL ( 672 calls) fft : 0.24s CPU 0.26s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 26.13s CPU 26.50s WALL ( 179812 calls) interpolate : 0.08s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 7.51s CPU 7.97s WALL ( 180182 calls) PWSCF : 0m58.06s CPU 1m 1.18s WALL This run was terminated on: 20:43:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=