Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:19 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 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 83 51 14 5205 2483 374 Max 84 52 15 5210 2502 379 Sum 2997 1839 515 187485 89719 13529 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 1464.7915 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 7.653390 celldm(2)= 1.666667 celldm(3)= 1.960494 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.666667 0.000000 ) a(3) = ( 0.000000 0.000000 1.960494 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.600000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510076 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8333333 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9802469 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8333333 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9802469 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8333333 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9802469 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8333333 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9802469 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1700252), wk = 0.0277778 k( 3) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1500000 0.1700252), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3000000 0.1700252), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1700252), wk = 0.0555556 k( 9) = ( 0.1666667 0.1500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1500000 0.1700252), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3000000 0.1700252), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1700252), wk = 0.0555556 k( 15) = ( 0.3333333 0.1500000 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1500000 0.1700252), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3000000 0.1700252), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1700252), wk = 0.0277778 k( 21) = ( -0.5000000 0.1500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1500000 0.1700252), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3000000 0.1700252), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 187485 G-vectors FFT dimensions: ( 48, 80, 96) Smooth grid: 89719 G-vectors FFT dimensions: ( 40, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 638, 82) NL pseudopotentials 1.60 Mb ( 319, 328) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5209) G-vector shells 0.02 Mb ( 2585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 638, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.82 Mb ( 328, 2, 82) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 67.98505, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 4.4 total cpu time spent up to now is 26.0 secs total energy = -572.65100800 Ry Harris-Foulkes estimate = -572.82942180 Ry estimated scf accuracy < 0.30383816 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 3.8 total cpu time spent up to now is 36.9 secs total energy = -572.71104640 Ry Harris-Foulkes estimate = -572.76905998 Ry estimated scf accuracy < 0.10529477 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 46.5 secs total energy = -572.73661088 Ry Harris-Foulkes estimate = -572.74230024 Ry estimated scf accuracy < 0.01108162 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 3.8 total cpu time spent up to now is 56.8 secs total energy = -572.73958553 Ry Harris-Foulkes estimate = -572.74002903 Ry estimated scf accuracy < 0.00109595 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 4.0 total cpu time spent up to now is 67.2 secs total energy = -572.73984111 Ry Harris-Foulkes estimate = -572.73984280 Ry estimated scf accuracy < 0.00000549 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.4 total cpu time spent up to now is 80.2 secs total energy = -572.73984909 Ry Harris-Foulkes estimate = -572.73984927 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-10, avg # of iterations = 2.1 total cpu time spent up to now is 89.1 secs total energy = -572.73984918 Ry Harris-Foulkes estimate = -572.73984919 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 3.1 total cpu time spent up to now is 98.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11241 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7094 -35.7094 -35.7084 -35.7084 -35.7075 -35.7075 -35.7065 -35.7065 -35.4244 -35.4244 -35.4236 -35.4236 -35.4220 -35.4220 -35.4209 -35.4209 -35.4186 -35.4186 -35.4170 -35.4170 -35.4168 -35.4168 -35.4156 -35.4156 -3.5892 -3.5892 -2.0044 -2.0044 -1.3270 -1.3270 -1.3153 -1.3153 0.9767 0.9767 1.3938 1.3938 2.0564 2.0564 2.7135 2.7135 3.1180 3.1180 4.7526 4.7526 5.0847 5.0847 5.9950 5.9950 6.4329 6.4329 6.6421 6.6421 6.7409 6.7409 6.7810 6.7810 6.9576 6.9576 7.1790 7.1790 8.3969 8.3969 8.5166 8.5166 9.2346 9.2346 9.4130 9.4130 9.4383 9.4383 9.7048 9.7048 9.7228 9.7228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1700 ( 11233 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7092 -35.7092 -35.7088 -35.7088 -35.7071 -35.7071 -35.7067 -35.7067 -35.4242 -35.4242 -35.4238 -35.4238 -35.4217 -35.4217 -35.4212 -35.4212 -35.4183 -35.4183 -35.4176 -35.4176 -35.4162 -35.4162 -35.4158 -35.4158 -3.3618 -3.3618 -2.7130 -2.7130 -1.1468 -1.1468 -0.9086 -0.9086 0.8085 0.8085 1.6360 1.6360 1.9518 1.9518 3.0883 3.0883 3.4061 3.4061 4.4901 4.4901 4.9501 4.9501 5.0565 5.0565 5.4968 5.4968 6.2349 6.2349 6.7989 6.7989 7.0292 7.0292 7.0764 7.0764 7.7096 7.7096 8.6669 8.6669 9.2514 9.2514 9.4307 9.4307 9.4553 9.4553 9.6787 9.6787 9.8716 9.8716 10.2585 10.2590 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 0.0138 0.0138 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 0.1500-0.0000 ( 11237 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7093 -35.7093 -35.7085 -35.7085 -35.7074 -35.7074 -35.7066 -35.7066 -35.4242 -35.4242 -35.4237 -35.4237 -35.4218 -35.4218 -35.4210 -35.4210 -35.4183 -35.4183 -35.4171 -35.4171 -35.4168 -35.4168 -35.4158 -35.4158 -3.4154 -3.4154 -2.2633 -2.2633 -1.4409 -1.4409 -1.2746 -1.2746 0.8109 0.8109 1.0007 1.0007 2.1620 2.1620 3.6853 3.6853 4.1391 4.1391 4.8994 4.8994 5.2353 5.2353 5.8145 5.8145 5.8429 5.8429 6.2330 6.2330 6.5738 6.5738 6.8407 6.8407 6.9215 6.9215 6.9766 6.9766 7.9394 7.9394 8.0603 8.0603 8.7504 8.7504 9.0978 9.0978 9.1042 9.1042 9.1814 9.1814 9.4289 9.4289 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 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 0.1500 0.1700 ( 11225 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7091 -35.7091 -35.7088 -35.7088 -35.7071 -35.7071 -35.7068 -35.7068 -35.4241 -35.4241 -35.4239 -35.4239 -35.4216 -35.4216 -35.4212 -35.4212 -35.4181 -35.4181 -35.4175 -35.4175 -35.4163 -35.4163 -35.4160 -35.4160 -3.1978 -3.1978 -2.6194 -2.6194 -1.6336 -1.6336 -1.2174 -1.2174 1.0108 1.0108 2.0142 2.0142 2.3526 2.3526 2.9462 2.9462 3.7632 3.7632 4.2662 4.2662 5.0855 5.0855 5.3845 5.3845 5.5556 5.5556 6.2423 6.2423 6.4918 6.4918 6.8297 6.8297 7.2040 7.2040 7.6812 7.6812 7.9115 7.9115 8.6330 8.6330 8.8499 8.8499 8.9222 8.9222 9.3664 9.3664 9.4308 9.4308 9.8530 9.8530 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 0.1008 0.1008 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 = 0.0000-0.3000 0.0000 ( 11204 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7662 -68.7662 -68.7662 -68.7662 -35.7089 -35.7089 -35.7089 -35.7089 -35.7070 -35.7070 -35.7070 -35.7070 -35.4240 -35.4240 -35.4240 -35.4240 -35.4214 -35.4214 -35.4214 -35.4214 -35.4177 -35.4177 -35.4177 -35.4177 -35.4163 -35.4163 -35.4163 -35.4163 -2.9200 -2.9200 -2.9200 -2.9200 -1.2998 -1.2998 -1.2998 -1.2998 0.5420 0.5420 0.5420 0.5420 3.7416 3.7416 3.7416 3.7416 4.9682 4.9682 4.9682 4.9682 5.3094 5.3094 5.3094 5.3094 5.8951 5.8951 5.8951 5.8951 6.7426 6.7426 6.7426 6.7426 6.8143 6.8143 6.8143 6.8143 7.4717 7.4717 7.4717 7.4717 7.8177 7.8177 7.8177 7.8177 9.0395 9.0395 9.0395 9.0395 9.3256 9.3256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3000 0.1700 ( 11216 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7662 -68.7662 -68.7662 -68.7662 -35.7089 -35.7089 -35.7089 -35.7089 -35.7070 -35.7070 -35.7070 -35.7070 -35.4239 -35.4239 -35.4239 -35.4239 -35.4214 -35.4214 -35.4214 -35.4214 -35.4177 -35.4177 -35.4177 -35.4177 -35.4163 -35.4163 -35.4163 -35.4163 -2.7749 -2.7749 -2.7749 -2.7749 -1.7687 -1.7687 -1.7687 -1.7687 1.4973 1.4973 1.4973 1.4973 3.1563 3.1563 3.1563 3.1563 4.4390 4.4390 4.4390 4.4390 5.1635 5.1635 5.1635 5.1635 5.4199 5.4199 5.4199 5.4199 6.4103 6.4103 6.4103 6.4103 7.4505 7.4505 7.4505 7.4505 8.1234 8.1234 8.1234 8.1234 8.6902 8.6902 8.6902 8.6902 9.4241 9.4241 9.4241 9.4241 9.8745 9.8745 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 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 = 0.1667-0.0000-0.0000 ( 11189 PWs) bands (ev): -68.7666 -68.7666 -68.7664 -68.7664 -68.7663 -68.7663 -68.7662 -68.7662 -35.7094 -35.7094 -35.7083 -35.7083 -35.7077 -35.7077 -35.7066 -35.7066 -35.4243 -35.4243 -35.4235 -35.4235 -35.4222 -35.4222 -35.4212 -35.4212 -35.4184 -35.4184 -35.4171 -35.4171 -35.4166 -35.4166 -35.4157 -35.4157 -3.3628 -3.3628 -1.7834 -1.7834 -1.1963 -1.1963 -1.1195 -1.1195 1.1616 1.1616 1.6245 1.6245 2.2343 2.2343 2.9257 2.9257 3.1365 3.1365 3.1549 3.1549 4.3906 4.3906 4.7701 4.7701 5.2503 5.2503 5.7270 5.7270 6.4698 6.4698 6.8712 6.8712 6.9902 6.9902 7.9880 7.9880 8.0581 8.0581 8.9144 8.9144 9.0599 9.0599 9.2173 9.2173 9.4734 9.4734 9.7949 9.7949 10.2359 10.2359 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 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 = 0.1667-0.0000 0.1700 ( 11223 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7092 -35.7092 -35.7087 -35.7087 -35.7073 -35.7073 -35.7068 -35.7068 -35.4242 -35.4242 -35.4238 -35.4238 -35.4220 -35.4220 -35.4214 -35.4214 -35.4182 -35.4182 -35.4176 -35.4176 -35.4162 -35.4162 -35.4158 -35.4158 -3.1381 -3.1381 -2.4974 -2.4974 -0.9608 -0.9608 -0.7592 -0.7592 1.0057 1.0057 1.8091 1.8091 2.1471 2.1471 3.0458 3.0458 3.2846 3.2846 3.5463 3.5463 4.1306 4.1306 4.6392 4.6392 4.9794 4.9794 5.4493 5.4493 5.9181 5.9181 6.1848 6.1848 7.5609 7.5609 8.0163 8.0163 8.6505 8.6505 9.0913 9.0913 9.2991 9.2991 9.3648 9.3648 9.7191 9.7191 9.8454 9.8454 10.0178 10.0178 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 0.9987 0.9987 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 0.1500-0.0000 ( 11212 PWs) bands (ev): -68.7666 -68.7666 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7092 -35.7092 -35.7085 -35.7085 -35.7075 -35.7075 -35.7068 -35.7068 -35.4242 -35.4242 -35.4236 -35.4236 -35.4221 -35.4221 -35.4213 -35.4213 -35.4182 -35.4182 -35.4171 -35.4171 -35.4168 -35.4168 -35.4159 -35.4159 -3.1900 -3.1900 -2.0449 -2.0449 -1.2417 -1.2417 -1.1367 -1.1367 1.0397 1.0397 1.1527 1.1527 2.3475 2.3475 3.2439 3.2439 3.9173 3.9173 3.9890 3.9890 4.4745 4.4745 4.9692 4.9692 5.0428 5.0428 5.3360 5.3360 6.0614 6.0614 6.2394 6.2394 7.1936 7.1936 7.8234 7.8234 8.3313 8.3313 8.4229 8.4229 8.6991 8.6991 9.0661 9.0661 9.2623 9.2623 9.3614 9.3614 9.8812 9.8812 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 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 0.1500 0.1700 ( 11217 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7663 -68.7663 -68.7662 -68.7662 -35.7091 -35.7091 -35.7087 -35.7087 -35.7073 -35.7073 -35.7069 -35.7069 -35.4241 -35.4241 -35.4238 -35.4238 -35.4219 -35.4219 -35.4215 -35.4215 -35.4180 -35.4180 -35.4175 -35.4175 -35.4164 -35.4164 -35.4160 -35.4160 -2.9752 -2.9752 -2.4035 -2.4035 -1.4382 -1.4382 -1.0429 -1.0429 1.1685 1.1685 2.1462 2.1462 2.4248 2.4248 3.1173 3.1173 3.5163 3.5163 3.7175 3.7175 4.0537 4.0537 4.4839 4.4839 5.0852 5.0852 5.3456 5.3456 5.7197 5.7197 6.3219 6.3219 7.5087 7.5087 8.1523 8.1523 8.3245 8.3245 8.5354 8.5354 8.9591 8.9591 9.2702 9.2702 9.5744 9.5744 9.8163 9.8163 9.9496 9.9496 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 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 = 0.1667-0.3000 0.0000 ( 11238 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7663 -68.7663 -68.7663 -68.7663 -35.7089 -35.7089 -35.7089 -35.7089 -35.7072 -35.7072 -35.7072 -35.7072 -35.4239 -35.4239 -35.4239 -35.4239 -35.4217 -35.4217 -35.4217 -35.4217 -35.4176 -35.4176 -35.4176 -35.4176 -35.4164 -35.4164 -35.4164 -35.4164 -2.6981 -2.6981 -2.6981 -2.6981 -1.1280 -1.1280 -1.1275 -1.1275 0.7325 0.7325 0.7334 0.7334 3.6513 3.6513 3.6519 3.6519 3.8901 3.8901 3.8915 3.8915 5.0279 5.0279 5.0331 5.0331 5.1525 5.1525 5.1589 5.1589 5.9026 5.9026 5.9050 5.9050 7.1483 7.1483 7.1487 7.1487 7.8968 7.8968 7.8987 7.8987 8.1154 8.1154 8.1172 8.1172 9.4978 9.4978 9.4979 9.4979 10.5654 10.5665 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 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 = 0.1667-0.3000 0.1700 ( 11210 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7663 -68.7663 -68.7663 -68.7663 -35.7088 -35.7088 -35.7088 -35.7088 -35.7072 -35.7072 -35.7072 -35.7072 -35.4239 -35.4239 -35.4239 -35.4239 -35.4217 -35.4217 -35.4217 -35.4217 -35.4176 -35.4176 -35.4176 -35.4176 -35.4164 -35.4164 -35.4164 -35.4164 -2.5553 -2.5553 -2.5552 -2.5552 -1.5745 -1.5745 -1.5744 -1.5744 1.6213 1.6213 1.6218 1.6218 3.1084 3.1084 3.1091 3.1091 3.9730 3.9730 3.9753 3.9753 4.5898 4.5898 4.5916 4.5916 5.0042 5.0042 5.0080 5.0080 5.3891 5.3891 5.3931 5.3931 7.6704 7.6704 7.6708 7.6708 8.3930 8.3930 8.3933 8.3933 9.4423 9.4423 9.4425 9.4426 9.7273 9.7273 9.7300 9.7301 9.9322 9.9348 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 0.1996 0.1996 0.1944 0.1944 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 = 0.3333-0.0000-0.0000 ( 11199 PWs) bands (ev): -68.7665 -68.7665 -68.7664 -68.7664 -68.7664 -68.7664 -68.7662 -68.7662 -35.7092 -35.7092 -35.7081 -35.7081 -35.7080 -35.7080 -35.7071 -35.7071 -35.4241 -35.4241 -35.4233 -35.4233 -35.4229 -35.4229 -35.4219 -35.4219 -35.4181 -35.4181 -35.4174 -35.4174 -35.4164 -35.4164 -35.4159 -35.4159 -2.7070 -2.7070 -1.1552 -1.1552 -1.0805 -1.0805 -0.6093 -0.6093 1.5327 1.5327 1.6616 1.6616 2.1581 2.1581 2.3242 2.3242 2.6082 2.6082 3.0488 3.0488 3.7619 3.7619 3.7687 3.7687 3.9589 3.9589 4.7454 4.7454 5.5409 5.5409 6.0463 6.0463 6.0721 6.0721 7.4100 7.4100 7.5516 7.5516 8.0712 8.0712 9.2170 9.2170 9.3647 9.3647 9.6643 9.6643 9.7739 9.7739 10.6077 10.6077 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 0.9994 0.9994 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 = 0.3333-0.0000 0.1700 ( 11208 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7663 -68.7663 -68.7663 -68.7663 -35.7090 -35.7090 -35.7086 -35.7086 -35.7076 -35.7076 -35.7072 -35.7072 -35.4240 -35.4240 -35.4235 -35.4235 -35.4226 -35.4226 -35.4221 -35.4221 -35.4180 -35.4180 -35.4176 -35.4176 -35.4162 -35.4162 -35.4160 -35.4160 -2.4976 -2.4976 -1.9103 -1.9103 -0.5422 -0.5422 -0.5194 -0.5194 1.2750 1.2750 1.5638 1.5638 1.9895 1.9895 2.7219 2.7219 2.7748 2.7748 3.1286 3.1286 3.5161 3.5161 3.9568 3.9568 4.5684 4.5684 4.7194 4.7194 5.4087 5.4087 5.5475 5.5475 6.4677 6.4677 6.7808 6.7808 7.4668 7.4668 7.9451 7.9451 8.2783 8.2783 8.8373 8.8373 9.4633 9.4633 10.1398 10.1398 10.5549 10.5549 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 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 0.1500-0.0000 ( 11216 PWs) bands (ev): -68.7665 -68.7665 -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -35.7090 -35.7090 -35.7082 -35.7082 -35.7080 -35.7080 -35.7072 -35.7072 -35.4240 -35.4240 -35.4234 -35.4234 -35.4228 -35.4228 -35.4221 -35.4221 -35.4179 -35.4179 -35.4172 -35.4172 -35.4167 -35.4167 -35.4161 -35.4161 -2.5385 -2.5385 -1.4234 -1.4234 -0.9805 -0.9805 -0.7356 -0.7356 1.3347 1.3347 1.6010 1.6010 1.8894 1.8894 2.1782 2.1782 3.2022 3.2022 3.2465 3.2465 3.4273 3.4273 4.2034 4.2034 4.4798 4.4798 4.7171 4.7171 5.1382 5.1382 6.3133 6.3133 6.8453 6.8453 7.4524 7.4524 8.1138 8.1138 8.3154 8.3154 8.4033 8.4033 8.9596 8.9596 9.0345 9.0345 9.5141 9.5141 9.5562 9.5562 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 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 0.1500 0.1700 ( 11205 PWs) bands (ev): -68.7665 -68.7665 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7089 -35.7089 -35.7086 -35.7086 -35.7077 -35.7077 -35.7074 -35.7074 -35.4239 -35.4239 -35.4236 -35.4236 -35.4226 -35.4226 -35.4222 -35.4222 -35.4178 -35.4178 -35.4174 -35.4174 -35.4165 -35.4165 -35.4162 -35.4162 -2.3388 -2.3388 -1.8093 -1.8093 -0.9576 -0.9576 -0.6779 -0.6779 1.1431 1.1431 1.6123 1.6123 2.2129 2.2129 2.3852 2.3852 3.0945 3.0945 3.3558 3.3558 3.6971 3.6971 4.0037 4.0037 4.3071 4.3071 5.1206 5.1206 5.6051 5.6051 5.9210 5.9210 6.3420 6.3420 6.9232 6.9232 7.2961 7.2961 8.0676 8.0676 8.3306 8.3306 8.6522 8.6522 8.9789 8.9789 9.5489 9.5489 10.1389 10.1389 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 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 = 0.3333-0.3000-0.0000 ( 11214 PWs) bands (ev): -68.7665 -68.7665 -68.7665 -68.7665 -68.7663 -68.7663 -68.7663 -68.7663 -35.7086 -35.7086 -35.7086 -35.7086 -35.7076 -35.7076 -35.7076 -35.7076 -35.4237 -35.4237 -35.4237 -35.4237 -35.4224 -35.4224 -35.4224 -35.4224 -35.4173 -35.4173 -35.4173 -35.4173 -35.4167 -35.4167 -35.4166 -35.4166 -2.0599 -2.0599 -2.0598 -2.0598 -0.7967 -0.7967 -0.7957 -0.7957 1.1182 1.1182 1.1216 1.1216 2.2688 2.2688 2.2708 2.2708 3.0293 3.0293 3.0296 3.0296 4.1753 4.1753 4.1787 4.1787 4.8171 4.8171 4.8209 4.8209 5.8969 5.8969 5.8985 5.8985 7.5324 7.5324 7.5347 7.5347 7.8709 7.8709 7.8738 7.8738 8.2516 8.2516 8.2520 8.2520 9.4301 9.4301 9.4352 9.4353 9.6006 9.6007 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 0.9998 0.9998 0.9998 0.9998 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 = 0.3333-0.3000 0.1700 ( 11184 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7086 -35.7086 -35.7086 -35.7086 -35.7076 -35.7076 -35.7076 -35.7076 -35.4237 -35.4237 -35.4237 -35.4237 -35.4224 -35.4224 -35.4224 -35.4224 -35.4173 -35.4173 -35.4173 -35.4173 -35.4166 -35.4166 -35.4166 -35.4166 -1.9295 -1.9295 -1.9295 -1.9295 -1.1042 -1.1042 -1.1038 -1.1038 1.3967 1.3967 1.3981 1.3981 2.1730 2.1730 2.1733 2.1733 3.1906 3.1906 3.1930 3.1930 4.4362 4.4362 4.4379 4.4379 4.9317 4.9317 4.9336 4.9336 5.5953 5.5953 5.5976 5.5976 6.5319 6.5319 6.5330 6.5330 7.7799 7.7799 7.7816 7.7816 8.3385 8.3385 8.3388 8.3388 9.0370 9.0370 9.0371 9.0371 9.8886 9.8898 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11210 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7087 -35.7087 -35.7087 -35.7087 -35.7076 -35.7076 -35.7076 -35.7076 -35.4236 -35.4236 -35.4236 -35.4236 -35.4227 -35.4227 -35.4227 -35.4227 -35.4178 -35.4178 -35.4178 -35.4178 -35.4162 -35.4162 -35.4162 -35.4162 -1.7511 -1.7511 -1.7511 -1.7511 -0.4118 -0.4118 -0.4118 -0.4118 1.3639 1.3639 1.3639 1.3639 1.8320 1.8320 1.8320 1.8320 3.1774 3.1774 3.1774 3.1774 3.4087 3.4087 3.4087 3.4087 4.4059 4.4059 4.4059 4.4059 4.7673 4.7673 4.7673 4.7673 6.1979 6.1979 6.1979 6.1979 8.1902 8.1902 8.1902 8.1902 9.1744 9.1744 9.1744 9.1744 10.0590 10.0590 10.0647 10.0650 10.0698 10.0698 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 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 =-0.5000 0.0000 0.1700 ( 11222 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7087 -35.7087 -35.7087 -35.7087 -35.7076 -35.7076 -35.7076 -35.7076 -35.4236 -35.4236 -35.4236 -35.4236 -35.4228 -35.4228 -35.4228 -35.4228 -35.4178 -35.4178 -35.4178 -35.4178 -35.4162 -35.4162 -35.4161 -35.4161 -1.6750 -1.6750 -1.6750 -1.6750 -0.5692 -0.5692 -0.5691 -0.5691 1.1043 1.1043 1.1047 1.1047 2.3734 2.3734 2.3751 2.3751 2.8903 2.8903 2.8945 2.8945 3.5018 3.5018 3.5059 3.5059 4.5353 4.5353 4.5394 4.5394 5.1843 5.1843 5.1852 5.1852 6.2290 6.2290 6.2294 6.2294 7.3563 7.3563 7.3592 7.3592 8.1329 8.1329 8.1332 8.1332 9.1151 9.1151 9.1165 9.1165 11.3070 11.3087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1500 0.0000 ( 11202 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7085 -35.7085 -35.7085 -35.7085 -35.7078 -35.7078 -35.7078 -35.7078 -35.4235 -35.4235 -35.4235 -35.4235 -35.4228 -35.4228 -35.4228 -35.4228 -35.4175 -35.4175 -35.4175 -35.4175 -35.4164 -35.4164 -35.4164 -35.4164 -1.5970 -1.5970 -1.5970 -1.5970 -0.6501 -0.6501 -0.6501 -0.6501 1.2906 1.2906 1.2906 1.2906 1.8507 1.8507 1.8507 1.8507 2.9001 2.9001 2.9001 2.9001 3.5767 3.5767 3.5767 3.5767 4.1818 4.1818 4.1818 4.1818 5.6040 5.6040 5.6040 5.6040 7.0828 7.0828 7.0828 7.0828 8.3184 8.3184 8.3184 8.3184 8.5807 8.5807 8.5807 8.5807 9.1949 9.1949 9.1949 9.1949 9.6932 9.6932 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 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 =-0.5000 0.1500 0.1700 ( 11198 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7663 -68.7663 -68.7663 -68.7663 -35.7085 -35.7085 -35.7085 -35.7085 -35.7078 -35.7078 -35.7078 -35.7078 -35.4235 -35.4235 -35.4235 -35.4235 -35.4228 -35.4228 -35.4228 -35.4228 -35.4175 -35.4175 -35.4175 -35.4175 -35.4164 -35.4164 -35.4164 -35.4164 -1.5268 -1.5268 -1.5268 -1.5268 -0.7057 -0.7057 -0.7056 -0.7056 0.9273 0.9273 0.9275 0.9275 1.8566 1.8566 1.8572 1.8572 3.2658 3.2658 3.2674 3.2674 3.9879 3.9879 3.9897 3.9897 4.7503 4.7503 4.7514 4.7514 5.3017 5.3017 5.3035 5.3035 6.3842 6.3842 6.3853 6.3853 7.0382 7.0382 7.0404 7.0404 8.3586 8.3586 8.3594 8.3594 9.0026 9.0026 9.0043 9.0043 10.1683 10.1691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3000 0.0000 ( 11176 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.4232 -35.4232 -35.4232 -35.4232 -35.4231 -35.4231 -35.4231 -35.4231 -35.4170 -35.4170 -35.4170 -35.4170 -35.4169 -35.4169 -35.4169 -35.4169 -1.1723 -1.1723 -1.1723 -1.1723 -1.1719 -1.1719 -1.1719 -1.1719 1.5479 1.5479 1.5479 1.5479 1.5501 1.5501 1.5501 1.5501 2.9605 2.9605 2.9605 2.9605 2.9634 2.9634 2.9634 2.9634 5.5512 5.5512 5.5512 5.5512 5.5541 5.5541 5.5541 5.5541 7.9051 7.9051 7.9051 7.9051 7.9056 7.9056 7.9056 7.9056 8.9648 8.9648 8.9648 8.9648 8.9703 8.9703 8.9703 8.9703 9.1793 9.1796 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 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 =-0.5000-0.3000 0.1700 ( 11188 PWs) bands (ev): -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -68.7664 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.7082 -35.4233 -35.4233 -35.4233 -35.4233 -35.4230 -35.4230 -35.4230 -35.4230 -35.4171 -35.4171 -35.4171 -35.4171 -35.4169 -35.4169 -35.4169 -35.4169 -1.1301 -1.1301 -1.1299 -1.1299 -1.1299 -1.1299 -1.1296 -1.1296 1.1583 1.1583 1.1585 1.1585 1.1590 1.1590 1.1591 1.1591 3.8605 3.8605 3.8615 3.8615 3.8625 3.8625 3.8632 3.8632 5.3473 5.3473 5.3474 5.3474 5.3493 5.3493 5.3519 5.3519 6.8446 6.8446 6.8491 6.8491 6.8492 6.8492 6.8493 6.8493 8.0589 8.0589 8.0598 8.0598 8.0600 8.0600 8.0608 8.0608 10.5635 10.5647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6515 ev ! total energy = -572.73984919 Ry Harris-Foulkes estimate = -572.73984919 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -434.06710922 Ry hartree contribution = 225.19897786 Ry xc contribution = -105.27193951 Ry ewald contribution = -258.59962587 Ry smearing contrib. (-TS) = -0.00015245 Ry convergence has been achieved in 8 iterations Writing output data file MgAlSi.save init_run : 3.64s CPU 3.85s WALL ( 1 calls) electrons : 90.10s CPU 92.64s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.12s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 76.14s CPU 76.70s WALL ( 9 calls) sum_band : 12.32s CPU 13.18s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.63s CPU 2.54s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.44s WALL ( 456 calls) cegterg : 70.18s CPU 70.64s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.03s WALL ( 216 calls) addusdens : 1.16s CPU 1.94s WALL ( 9 calls) Called by *egterg: h_psi : 47.27s CPU 47.54s WALL ( 1017 calls) s_psi : 5.35s CPU 5.38s WALL ( 1017 calls) g_psi : 0.09s CPU 0.12s WALL ( 777 calls) cdiaghg : 11.13s CPU 11.17s WALL ( 969 calls) cegterg:over : 2.98s CPU 2.98s WALL ( 777 calls) cegterg:upda : 2.74s CPU 2.79s WALL ( 777 calls) cegterg:last : 0.92s CPU 0.93s WALL ( 216 calls) cdiaghg:chol : 0.68s CPU 0.65s WALL ( 969 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 969 calls) cdiaghg:para : 0.86s CPU 0.82s WALL ( 1938 calls) Called by h_psi: h_psi:vloc : 36.96s CPU 37.25s WALL ( 1017 calls) h_psi:vnl : 10.16s CPU 10.10s WALL ( 1017 calls) add_vuspsi : 5.44s CPU 5.34s WALL ( 1017 calls) General routines calbec : 6.34s CPU 6.40s WALL ( 1233 calls) fft : 0.16s CPU 0.15s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 40.81s CPU 41.03s WALL ( 232808 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 13.58s CPU 14.21s WALL ( 233153 calls) PWSCF : 1m39.00s CPU 1m43.99s WALL This run was terminated on: 19:17: 3 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=