Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:59 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 67 41 11 4115 1961 287 Max 68 42 12 4122 1981 294 Sum 2419 1495 421 148237 70973 10489 bravais-lattice index = 14 lattice parameter (alat) = 9.5752 a.u. unit-cell volume = 1158.3672 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.575242 celldm(2)= 1.000000 celldm(3)= 1.523584 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 1.523584 ) 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 0.656347 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 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 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2187824), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2187824), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2187824), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2187824), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2187824), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 148237 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 70973 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 516, 112) NL pseudopotentials 1.19 Mb ( 258, 302) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4117) G-vector shells 0.01 Mb ( 1966) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 516, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.03 Mb ( 302, 2, 112) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 93.99336, renormalised to 94.00000 Starting wfc are 166 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.7 secs total energy = -798.56028216 Ry Harris-Foulkes estimate = -801.55234300 Ry estimated scf accuracy < 3.49243221 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 total cpu time spent up to now is 14.5 secs total energy = -790.93029118 Ry Harris-Foulkes estimate = -810.37294831 Ry estimated scf accuracy < 99.16555273 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 5.1 total cpu time spent up to now is 21.9 secs total energy = -801.04068073 Ry Harris-Foulkes estimate = -801.10161352 Ry estimated scf accuracy < 0.28323072 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.6 total cpu time spent up to now is 25.5 secs total energy = -801.04479403 Ry Harris-Foulkes estimate = -801.08808327 Ry estimated scf accuracy < 0.15252441 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.1 total cpu time spent up to now is 28.8 secs total energy = -801.06320714 Ry Harris-Foulkes estimate = -801.06380082 Ry estimated scf accuracy < 0.00201731 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.15E-06, avg # of iterations = 6.7 total cpu time spent up to now is 36.4 secs total energy = -801.06515598 Ry Harris-Foulkes estimate = -801.06538872 Ry estimated scf accuracy < 0.00085510 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 39.9 secs total energy = -801.06525409 Ry Harris-Foulkes estimate = -801.06525642 Ry estimated scf accuracy < 0.00000585 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 46.1 secs total energy = -801.06526042 Ry Harris-Foulkes estimate = -801.06526123 Ry estimated scf accuracy < 0.00000238 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.5 secs total energy = -801.06526069 Ry Harris-Foulkes estimate = -801.06526075 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.7 total cpu time spent up to now is 53.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8897 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5260 -31.5260 -31.5247 -31.5247 -1.5599 -1.5599 0.3035 0.3035 2.0171 2.0171 3.4710 3.4710 4.0392 4.0392 4.4115 4.4115 5.8440 5.8440 6.3603 6.3603 6.4353 6.4353 7.1264 7.1264 7.1343 7.1343 7.1868 7.1868 7.3105 7.3105 8.1659 8.1659 8.3315 8.3315 8.3409 8.3409 8.4599 8.4599 8.4722 8.4722 8.4776 8.4776 8.6049 8.6049 8.7628 8.7628 8.7644 8.7644 8.8052 8.8052 8.8388 8.8388 8.8836 8.8836 8.9022 8.9022 8.9849 8.9849 9.8432 9.8432 9.8584 9.8584 10.1611 10.1611 10.1871 10.1871 10.2101 10.2101 10.2213 10.2213 10.2668 10.2668 10.3013 10.3013 10.3633 10.3633 10.4288 10.4288 10.4361 10.4361 10.4491 10.4491 10.5012 10.5012 10.5661 10.5661 11.3209 11.3209 11.3218 11.3218 11.6943 11.6943 11.8270 11.8270 12.0002 12.0002 12.1978 12.1978 12.2764 12.2764 13.1118 13.1118 13.1334 13.1334 14.0957 14.0957 15.4368 15.4368 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 0.9084 0.9084 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 0.2188 ( 8838 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5259 -31.5259 -31.5246 -31.5246 -1.3777 -1.3777 -0.2812 -0.2812 2.8508 2.8508 3.5015 3.5015 4.1176 4.1176 4.3007 4.3007 5.4928 5.4928 6.6230 6.6230 6.6497 6.6497 6.7253 6.7253 7.1362 7.1362 7.1890 7.1890 7.4648 7.4648 7.4685 7.4685 7.5461 7.5461 8.2623 8.2623 8.2630 8.2630 8.2693 8.2693 8.3401 8.3401 8.7446 8.7446 8.7613 8.7613 8.7797 8.7797 8.7979 8.7979 8.8626 8.8626 9.0808 9.0808 9.1568 9.1568 9.1649 9.1649 9.9454 9.9454 9.9583 9.9583 10.1940 10.1940 10.2351 10.2351 10.2542 10.2542 10.2817 10.2817 10.2881 10.2881 10.2939 10.2939 10.3750 10.3750 10.4268 10.4268 10.4278 10.4278 10.4368 10.4368 10.7917 10.7917 10.8549 10.8549 11.3217 11.3217 11.3274 11.3274 11.8401 11.8401 11.8995 11.8995 11.9152 11.9152 12.3135 12.3135 12.7992 12.7992 13.7324 13.7324 13.8671 13.8671 13.9179 13.9179 14.8681 14.8681 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 0.7910 0.7910 0.0459 0.0459 0.0149 0.0149 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 ( 8890 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5260 -31.5260 -31.5247 -31.5247 -1.2570 -1.2570 0.5348 0.5348 2.3060 2.3060 2.8305 2.8305 3.4646 3.4646 3.6382 3.6382 5.6840 5.6840 5.8217 5.8217 6.6084 6.6084 6.9908 6.9908 7.1848 7.1848 7.2172 7.2172 7.6562 7.6562 7.7250 7.7250 8.3912 8.3912 8.5117 8.5117 8.5768 8.5768 8.6059 8.6059 8.6593 8.6593 8.6890 8.6890 8.7690 8.7690 8.8340 8.8340 8.9135 8.9135 8.9424 8.9424 9.0368 9.0368 9.0457 9.0457 9.1399 9.1399 9.5763 9.5763 9.7985 9.7985 9.8603 9.8603 9.8686 9.8686 10.1424 10.1424 10.1839 10.1839 10.2336 10.2336 10.2951 10.2951 10.3022 10.3022 10.3413 10.3413 10.4771 10.4771 10.6411 10.6411 10.6714 10.6714 10.7250 10.7250 11.3035 11.3035 11.7349 11.7349 11.8128 11.8128 12.2891 12.2891 12.4257 12.4257 12.6729 12.6729 13.3204 13.3204 13.4684 13.4684 13.6300 13.6300 14.8757 14.8757 15.3819 15.3819 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 0.9999 0.9999 0.9657 0.9657 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 0.2188 ( 8871 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5259 -31.5259 -31.5247 -31.5247 -1.0771 -1.0771 -0.0142 -0.0142 2.8849 2.8849 3.0185 3.0185 3.4919 3.4919 3.6070 3.6070 5.4655 5.4655 6.0330 6.0330 6.4990 6.4990 6.8154 6.8154 6.8773 6.8773 6.9920 6.9920 7.5653 7.5653 7.6627 7.6627 8.2192 8.2192 8.3297 8.3297 8.5025 8.5025 8.5163 8.5163 8.7273 8.7273 8.7825 8.7825 8.8452 8.8452 8.8566 8.8566 8.8803 8.8803 8.9273 8.9273 9.0635 9.0635 9.2152 9.2152 9.2650 9.2650 9.5207 9.5207 9.7277 9.7277 10.0513 10.0513 10.1374 10.1374 10.1503 10.1503 10.2472 10.2472 10.2780 10.2780 10.3717 10.3717 10.4329 10.4329 10.5087 10.5087 10.5371 10.5371 10.5961 10.5961 10.7869 10.7869 10.9462 10.9462 11.3290 11.3290 11.6036 11.6036 11.9400 11.9400 12.1117 12.1117 12.3869 12.3869 12.7324 12.7324 13.0013 13.0013 13.4197 13.4197 14.0020 14.0020 14.0591 14.0591 14.9117 14.9117 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 0.0024 0.0024 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 ( 8876 PWs) bands (ev): -64.8709 -64.8709 -31.8134 -31.8134 -31.5260 -31.5260 -31.5247 -31.5247 -0.3668 -0.3668 0.8952 0.8952 1.4278 1.4278 2.4917 2.4917 3.0410 3.0410 3.1470 3.1470 4.9320 4.9320 5.3273 5.3273 6.1643 6.1643 6.9059 6.9059 6.9745 6.9745 7.4514 7.4514 7.7457 7.7457 8.0604 8.0604 8.1043 8.1043 8.2451 8.2451 8.4449 8.4449 8.5448 8.5448 8.8875 8.8875 8.9613 8.9613 9.0239 9.0239 9.0918 9.0918 9.1473 9.1473 9.1789 9.1789 9.2185 9.2185 9.3428 9.3428 9.3865 9.3865 9.5385 9.5385 9.6043 9.6043 9.6923 9.6923 9.8531 9.8531 9.8823 9.8823 10.0597 10.0597 10.2315 10.2315 10.2770 10.2770 10.2967 10.2967 10.3611 10.3611 10.4565 10.4565 10.4815 10.4815 10.6931 10.6931 11.4216 11.4216 11.6874 11.6874 11.9940 11.9940 12.1564 12.1564 12.8737 12.8737 13.4671 13.4671 13.7328 13.7328 13.8563 13.8563 14.2427 14.2427 14.8787 14.8787 15.2774 15.2774 15.4208 15.4208 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 k = 0.0000 0.4619 0.2188 ( 8872 PWs) bands (ev): -64.8709 -64.8709 -31.8134 -31.8134 -31.5259 -31.5259 -31.5247 -31.5247 -0.1949 -0.1949 0.6816 0.6816 1.3017 1.3017 2.1970 2.1970 3.1453 3.1453 3.4546 3.4546 5.4480 5.4480 5.5243 5.5243 6.4211 6.4211 6.6194 6.6194 6.8711 6.8711 7.0930 7.0930 7.3153 7.3153 7.7633 7.7633 8.1999 8.1999 8.3451 8.3451 8.5130 8.5130 8.6334 8.6334 8.8833 8.8833 8.9501 8.9501 8.9815 8.9815 9.0579 9.0579 9.0869 9.0869 9.1776 9.1776 9.2002 9.2002 9.2292 9.2292 9.3812 9.3812 9.5867 9.5867 9.6979 9.6979 9.7479 9.7479 9.8166 9.8166 9.9649 9.9649 10.2442 10.2442 10.2766 10.2766 10.3442 10.3442 10.4322 10.4322 10.4610 10.4610 10.4944 10.4944 10.7755 10.7755 11.0007 11.0007 11.0248 11.0248 11.4065 11.4065 11.5802 11.5802 12.3011 12.3011 12.5776 12.5776 13.1191 13.1191 13.2293 13.2293 13.8822 13.8822 14.3548 14.3548 14.6877 14.6877 15.1175 15.1175 15.1336 15.1336 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 k = 0.2000 0.3464-0.0000 ( 8854 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5259 -31.5259 -31.5247 -31.5247 -0.6595 -0.6595 0.9482 0.9482 2.1406 2.1406 2.2054 2.2054 2.8317 2.8317 2.9735 2.9735 5.3375 5.3375 5.7339 5.7339 6.4116 6.4116 6.6829 6.6829 6.9333 6.9333 7.3951 7.3951 7.7485 7.7485 7.9498 7.9498 8.0983 8.0983 8.3832 8.3832 8.5642 8.5642 8.6372 8.6372 8.6948 8.6948 8.7324 8.7324 8.9605 8.9605 9.0055 9.0055 9.0788 9.0788 9.1117 9.1117 9.1543 9.1543 9.3916 9.3916 9.4961 9.4961 9.5369 9.5369 9.5717 9.5717 9.7428 9.7428 9.8563 9.8563 10.0636 10.0636 10.1133 10.1133 10.1270 10.1270 10.1924 10.1924 10.2010 10.2010 10.3490 10.3490 10.5468 10.5468 10.6267 10.6267 10.6847 10.6847 11.3216 11.3216 11.4462 11.4462 11.8296 11.8296 12.6303 12.6303 12.7003 12.7003 13.0072 13.0072 13.8514 13.8514 13.8776 13.8776 14.0034 14.0034 14.5054 14.5054 14.6405 14.6405 14.9431 14.9431 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 0.8910 0.8910 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 = 0.2000 0.3464 0.2188 ( 8868 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5259 -31.5259 -31.5247 -31.5247 -0.4847 -0.4847 0.4901 0.4901 2.1632 2.1632 2.3676 2.3676 2.7510 2.7510 3.2121 3.2121 5.3200 5.3200 6.2330 6.2330 6.5919 6.5919 6.6332 6.6332 6.8478 6.8478 7.0081 7.0081 7.5654 7.5654 7.9697 7.9697 7.9945 7.9945 8.2263 8.2263 8.5386 8.5386 8.6695 8.6695 8.7010 8.7010 8.7297 8.7297 8.8442 8.8442 9.0125 9.0125 9.0261 9.0261 9.0983 9.0983 9.2316 9.2316 9.2965 9.2965 9.4590 9.4590 9.5024 9.5024 9.6905 9.6905 9.8222 9.8222 9.9905 9.9905 10.0113 10.0113 10.1151 10.1151 10.2371 10.2371 10.2737 10.2737 10.4216 10.4216 10.6019 10.6019 10.6470 10.6470 10.7156 10.7156 10.7970 10.7970 10.9688 10.9688 11.3832 11.3832 11.6990 11.6990 11.8421 11.8421 12.3860 12.3860 12.7620 12.7620 13.8607 13.8607 13.9121 13.9121 14.1125 14.1125 14.2799 14.2799 14.6560 14.6560 15.1297 15.1297 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 0.7665 0.7665 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 ( 8842 PWs) bands (ev): -64.8709 -64.8709 -31.8133 -31.8133 -31.5259 -31.5259 -31.5247 -31.5247 0.4762 0.4762 0.4922 0.4922 1.7163 1.7163 1.7192 1.7192 2.3947 2.3947 3.3857 3.3857 4.9070 4.9070 5.2871 5.2871 6.0307 6.0307 6.5213 6.5213 7.6016 7.6016 7.6931 7.6931 7.8640 7.8640 7.8820 7.8820 8.2033 8.2033 8.3033 8.3033 8.4230 8.4230 8.4942 8.4942 8.6954 8.6954 8.7313 8.7313 8.9180 8.9180 8.9875 8.9875 9.0332 9.0332 9.3172 9.3172 9.4850 9.4850 9.4906 9.4906 9.6227 9.6227 9.6625 9.6625 9.6784 9.6784 9.7810 9.7810 9.8118 9.8118 9.8448 9.8448 10.0074 10.0074 10.0679 10.0679 10.1470 10.1470 10.1712 10.1712 10.2795 10.2795 10.4133 10.4133 10.7082 10.7082 10.7128 10.7128 11.4756 11.4756 11.9354 11.9354 12.3160 12.3160 12.3679 12.3679 12.9725 12.9725 13.1657 13.1657 13.5347 13.5347 14.0165 14.0165 14.5526 14.5526 14.8365 14.8365 14.9928 14.9928 15.4417 15.4417 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 0.0034 0.0034 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 = 0.2000 0.5774 0.2188 ( 8863 PWs) bands (ev): -64.8709 -64.8709 -31.8134 -31.8134 -31.5260 -31.5260 -31.5247 -31.5247 0.5838 0.5838 0.6983 0.6983 1.2976 1.2976 1.7106 1.7106 2.1647 2.1647 3.2575 3.2575 5.6486 5.6486 5.7833 5.7833 6.3903 6.3903 6.6587 6.6587 7.0418 7.0418 7.3450 7.3450 7.5365 7.5365 7.9581 7.9581 7.9784 7.9784 8.3150 8.3150 8.5251 8.5251 8.5802 8.5802 8.7283 8.7283 8.7612 8.7612 8.8556 8.8556 8.9427 8.9427 9.0169 9.0169 9.2066 9.2066 9.3513 9.3513 9.4770 9.4770 9.5058 9.5058 9.5912 9.5912 9.7289 9.7289 9.7718 9.7718 9.8211 9.8211 9.8850 9.8850 10.0572 10.0572 10.1160 10.1160 10.2225 10.2225 10.3220 10.3220 10.5131 10.5131 10.6351 10.6351 10.7885 10.7885 10.9920 10.9920 11.1867 11.1867 11.4153 11.4153 11.6482 11.6482 12.0933 12.0933 12.3503 12.3503 12.5698 12.5698 13.4806 13.4806 13.9141 13.9141 14.2884 14.2884 15.4076 15.4076 15.9874 15.9874 16.3370 16.3374 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 the Fermi energy is 11.8582 ev ! total energy = -801.06526073 Ry Harris-Foulkes estimate = -801.06526073 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.65369754 Ry hartree contribution = 232.67965435 Ry xc contribution = -308.97271000 Ry ewald contribution = -464.11819555 Ry smearing contrib. (-TS) = -0.00031198 Ry convergence has been achieved in 10 iterations Writing output data file MgxNiGex6.save init_run : 2.03s CPU 2.13s WALL ( 1 calls) electrons : 48.00s CPU 49.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.18s CPU 41.80s WALL ( 10 calls) sum_band : 5.46s CPU 5.81s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 1.28s CPU 1.67s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 210 calls) cegterg : 39.27s CPU 39.84s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 100 calls) addusdens : 0.60s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 21.30s CPU 21.68s WALL ( 472 calls) s_psi : 2.59s CPU 2.58s WALL ( 472 calls) g_psi : 0.07s CPU 0.07s WALL ( 362 calls) cdiaghg : 10.36s CPU 10.53s WALL ( 462 calls) cegterg:over : 2.16s CPU 2.19s WALL ( 362 calls) cegterg:upda : 1.79s CPU 1.81s WALL ( 362 calls) cegterg:last : 0.89s CPU 0.89s WALL ( 114 calls) cdiaghg:chol : 0.64s CPU 0.66s WALL ( 462 calls) cdiaghg:inve : 0.51s CPU 0.52s WALL ( 462 calls) cdiaghg:para : 0.86s CPU 0.87s WALL ( 924 calls) Called by h_psi: h_psi:vloc : 15.72s CPU 16.09s WALL ( 472 calls) h_psi:vnl : 5.50s CPU 5.49s WALL ( 472 calls) add_vuspsi : 2.90s CPU 2.83s WALL ( 472 calls) General routines calbec : 3.46s CPU 3.54s WALL ( 572 calls) fft : 0.21s CPU 0.21s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 16.81s CPU 17.36s WALL ( 156128 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 6.26s CPU 6.32s WALL ( 156537 calls) PWSCF : 53.13s CPU 55.43s WALL This run was terminated on: 19: 5:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=