Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:20 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 106 65 18 4352 2071 302 Max 107 66 19 4356 2085 305 Sum 3829 2347 649 156721 74875 10885 bravais-lattice index = 14 lattice parameter (alat) = 11.9960 a.u. unit-cell volume = 1223.4509 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 11.995981 celldm(2)= 1.000000 celldm(3)= 0.818368 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.818368 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.221944 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( -0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( -0.4091840 ) 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 ) ( -0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( -0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( 0.4091840 ) 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 ) ( -0.4091840 ) 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 ) ( -0.4091840 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2443888), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4887777), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2443888), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4887777), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2443888), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4887777), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2443888), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4887777), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2443888), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4887777), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 156721 G-vectors FFT dimensions: ( 75, 75, 64) Smooth grid: 74875 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 524, 104) NL pseudopotentials 0.61 Mb ( 262, 152) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4355) G-vector shells 0.02 Mb ( 2025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 524, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.48 Mb ( 152, 2, 104) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 85.98860, renormalised to 86.00000 Starting wfc are 96 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 6.3 total cpu time spent up to now is 17.1 secs total energy = -1040.68160431 Ry Harris-Foulkes estimate = -1040.70267002 Ry estimated scf accuracy < 0.05793366 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 2.7 total cpu time spent up to now is 22.8 secs total energy = -1040.68523928 Ry Harris-Foulkes estimate = -1040.68967705 Ry estimated scf accuracy < 0.00856006 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-06, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -1040.68628365 Ry Harris-Foulkes estimate = -1040.68937813 Ry estimated scf accuracy < 0.00682381 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 2.5 total cpu time spent up to now is 34.2 secs total energy = -1040.68775937 Ry Harris-Foulkes estimate = -1040.68792200 Ry estimated scf accuracy < 0.00034920 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 3.1 total cpu time spent up to now is 40.1 secs total energy = -1040.68784389 Ry Harris-Foulkes estimate = -1040.68784975 Ry estimated scf accuracy < 0.00001018 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.6 total cpu time spent up to now is 46.3 secs total energy = -1040.68784769 Ry Harris-Foulkes estimate = -1040.68784777 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 3.9 total cpu time spent up to now is 53.5 secs total energy = -1040.68784782 Ry Harris-Foulkes estimate = -1040.68784782 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.1 total cpu time spent up to now is 58.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9343 PWs) bands (ev): -68.9648 -68.9648 -68.9628 -68.9628 -68.9628 -68.9628 -68.9628 -68.9628 -68.9618 -68.9618 -68.9618 -68.9618 -35.9071 -35.9071 -35.9070 -35.9070 -35.9030 -35.9030 -35.9028 -35.9028 -35.9027 -35.9027 -35.8934 -35.8934 -35.6253 -35.6253 -35.6223 -35.6223 -35.6219 -35.6219 -35.6204 -35.6204 -35.6179 -35.6179 -35.6162 -35.6162 -35.6159 -35.6159 -35.6124 -35.6124 -35.6086 -35.6086 -35.6062 -35.6062 -35.6032 -35.6032 -35.6021 -35.6021 -7.5924 -7.5924 -7.5919 -7.5919 -7.5874 -7.5874 -7.5868 -7.5868 -6.7436 -6.7436 -6.7429 -6.7429 -6.7395 -6.7395 -6.7395 -6.7395 -6.7391 -6.7391 -6.7212 -6.7212 -0.9206 -0.9206 2.4713 2.4713 4.3482 4.3482 4.4590 4.4590 4.4859 4.4859 4.8371 4.8371 4.8651 4.8651 4.8828 4.8828 5.8038 5.8038 8.5479 8.5479 9.5019 9.5019 9.7469 9.7469 9.8075 9.8075 9.8948 9.8948 9.9031 9.9031 9.9049 9.9049 9.9211 9.9211 10.5882 10.5882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2444 ( 9378 PWs) bands (ev): -68.9646 -68.9646 -68.9630 -68.9630 -68.9627 -68.9627 -68.9627 -68.9627 -68.9619 -68.9619 -68.9619 -68.9619 -35.9067 -35.9067 -35.9066 -35.9066 -35.9032 -35.9032 -35.9032 -35.9032 -35.9021 -35.9021 -35.8943 -35.8943 -35.6248 -35.6248 -35.6223 -35.6223 -35.6215 -35.6215 -35.6214 -35.6214 -35.6179 -35.6179 -35.6167 -35.6167 -35.6151 -35.6151 -35.6117 -35.6117 -35.6088 -35.6088 -35.6073 -35.6073 -35.6032 -35.6032 -35.6020 -35.6020 -7.5916 -7.5916 -7.5914 -7.5914 -7.5875 -7.5875 -7.5873 -7.5873 -6.7474 -6.7474 -6.7454 -6.7454 -6.7417 -6.7417 -6.7334 -6.7334 -6.7317 -6.7317 -6.7242 -6.7242 -0.6993 -0.6993 2.1168 2.1168 3.9602 3.9602 4.5694 4.5694 4.6698 4.6698 4.6815 4.6815 5.0178 5.0178 5.0709 5.0709 6.9105 6.9105 7.6493 7.6493 7.9350 7.9350 8.2781 8.2781 8.3439 8.3439 8.5731 8.5731 8.5763 8.5763 11.5995 11.5995 12.1407 12.1407 12.4982 12.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4888 ( 9372 PWs) bands (ev): -68.9641 -68.9641 -68.9635 -68.9635 -68.9624 -68.9624 -68.9624 -68.9624 -68.9621 -68.9621 -68.9621 -68.9621 -35.9057 -35.9057 -35.9056 -35.9056 -35.9043 -35.9043 -35.9043 -35.9043 -35.8997 -35.8997 -35.8967 -35.8967 -35.6240 -35.6240 -35.6230 -35.6230 -35.6211 -35.6211 -35.6199 -35.6199 -35.6190 -35.6190 -35.6181 -35.6181 -35.6129 -35.6129 -35.6102 -35.6102 -35.6101 -35.6101 -35.6089 -35.6089 -35.6029 -35.6029 -35.6023 -35.6023 -7.5906 -7.5906 -7.5891 -7.5891 -7.5890 -7.5890 -7.5875 -7.5875 -6.7494 -6.7494 -6.7487 -6.7487 -6.7376 -6.7376 -6.7309 -6.7309 -6.7272 -6.7272 -6.7265 -6.7265 -0.0436 -0.0436 0.9962 0.9962 4.2075 4.2075 5.0287 5.0287 5.1181 5.1181 5.2313 5.2313 5.3902 5.3902 5.4889 5.4889 5.6315 5.6315 6.4467 6.4467 7.0330 7.0330 7.0566 7.0566 7.2630 7.2630 7.2684 7.2684 10.3950 10.3950 13.3109 13.3109 14.2446 14.2446 14.4473 14.4473 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 0.9999 0.9999 0.0033 0.0033 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9323 PWs) bands (ev): -68.9646 -68.9646 -68.9630 -68.9630 -68.9628 -68.9628 -68.9627 -68.9627 -68.9619 -68.9619 -68.9618 -68.9618 -35.9070 -35.9070 -35.9068 -35.9068 -35.9033 -35.9033 -35.9027 -35.9027 -35.9019 -35.9019 -35.8940 -35.8940 -35.6252 -35.6252 -35.6220 -35.6220 -35.6217 -35.6217 -35.6191 -35.6191 -35.6177 -35.6177 -35.6160 -35.6160 -35.6153 -35.6153 -35.6124 -35.6124 -35.6092 -35.6092 -35.6067 -35.6067 -35.6042 -35.6042 -35.6031 -35.6031 -7.5921 -7.5921 -7.5912 -7.5912 -7.5875 -7.5875 -7.5867 -7.5867 -6.7461 -6.7461 -6.7421 -6.7421 -6.7397 -6.7397 -6.7379 -6.7379 -6.7363 -6.7363 -6.7220 -6.7220 -0.7307 -0.7307 1.9077 1.9077 3.3583 3.3583 3.8047 3.8047 4.8805 4.8805 5.0588 5.0588 5.8041 5.8041 6.0822 6.0822 6.6664 6.6664 7.8383 7.8383 8.3459 8.3459 8.6932 8.6932 9.3145 9.3145 9.4238 9.4238 9.4907 9.4907 10.6684 10.6684 10.9349 10.9349 11.4019 11.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2444 ( 9374 PWs) bands (ev): -68.9645 -68.9645 -68.9630 -68.9630 -68.9628 -68.9628 -68.9627 -68.9627 -68.9620 -68.9620 -68.9619 -68.9619 -35.9067 -35.9067 -35.9063 -35.9063 -35.9032 -35.9032 -35.9028 -35.9028 -35.9021 -35.9021 -35.8950 -35.8950 -35.6246 -35.6246 -35.6221 -35.6221 -35.6214 -35.6214 -35.6201 -35.6201 -35.6174 -35.6174 -35.6163 -35.6163 -35.6150 -35.6150 -35.6117 -35.6117 -35.6092 -35.6092 -35.6078 -35.6078 -35.6042 -35.6042 -35.6031 -35.6031 -7.5919 -7.5919 -7.5903 -7.5903 -7.5882 -7.5882 -7.5865 -7.5865 -6.7464 -6.7464 -6.7452 -6.7452 -6.7406 -6.7406 -6.7337 -6.7337 -6.7320 -6.7320 -6.7247 -6.7247 -0.5109 -0.5109 1.8868 1.8868 3.2722 3.2722 3.8561 3.8561 4.0315 4.0315 5.4824 5.4824 5.8945 5.8945 6.0159 6.0159 6.7925 6.7925 7.1743 7.1743 7.7981 7.7981 7.8972 7.8972 8.9900 8.9900 9.5275 9.5275 10.0865 10.0865 10.7349 10.7349 11.3058 11.3058 11.4839 11.4839 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 0.6907 0.6907 0.0000 0.0000 0.0000 0.0000 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 0.4888 ( 9380 PWs) bands (ev): -68.9640 -68.9640 -68.9634 -68.9634 -68.9626 -68.9626 -68.9624 -68.9624 -68.9623 -68.9623 -68.9621 -68.9621 -35.9057 -35.9057 -35.9051 -35.9051 -35.9043 -35.9043 -35.9037 -35.9037 -35.9002 -35.9002 -35.8973 -35.8973 -35.6234 -35.6234 -35.6223 -35.6223 -35.6209 -35.6209 -35.6195 -35.6195 -35.6185 -35.6185 -35.6177 -35.6177 -35.6131 -35.6131 -35.6107 -35.6107 -35.6101 -35.6101 -35.6093 -35.6093 -35.6038 -35.6038 -35.6033 -35.6033 -7.5910 -7.5910 -7.5896 -7.5896 -7.5881 -7.5881 -7.5867 -7.5867 -6.7475 -6.7475 -6.7469 -6.7469 -6.7376 -6.7376 -6.7316 -6.7316 -6.7282 -6.7282 -6.7275 -6.7275 0.1372 0.1372 1.1328 1.1328 3.3080 3.3080 4.0116 4.0116 4.6647 4.6647 4.8027 4.8027 5.5231 5.5231 5.5928 5.5928 6.1979 6.1979 7.0168 7.0168 7.2796 7.2796 8.0625 8.0625 8.1462 8.1462 8.8531 8.8531 10.5787 10.5787 12.1182 12.1182 12.5134 12.5134 13.0216 13.0216 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 0.0010 0.0010 0.0000 0.0000 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 ( 9376 PWs) bands (ev): -68.9643 -68.9643 -68.9634 -68.9634 -68.9628 -68.9628 -68.9625 -68.9625 -68.9620 -68.9620 -68.9618 -68.9618 -35.9071 -35.9071 -35.9062 -35.9062 -35.9040 -35.9040 -35.9027 -35.9027 -35.8998 -35.8998 -35.8959 -35.8959 -35.6249 -35.6249 -35.6220 -35.6220 -35.6212 -35.6212 -35.6177 -35.6177 -35.6165 -35.6165 -35.6151 -35.6151 -35.6132 -35.6132 -35.6122 -35.6122 -35.6106 -35.6106 -35.6089 -35.6089 -35.6060 -35.6060 -35.6049 -35.6049 -7.5919 -7.5919 -7.5900 -7.5900 -7.5878 -7.5878 -7.5868 -7.5868 -6.7465 -6.7465 -6.7441 -6.7441 -6.7392 -6.7392 -6.7363 -6.7363 -6.7323 -6.7323 -6.7239 -6.7239 -0.1952 -0.1952 0.8723 0.8723 2.8448 2.8448 3.4059 3.4059 5.5934 5.5934 5.7496 5.7496 6.6444 6.6444 6.7712 6.7712 7.0985 7.0985 7.2619 7.2619 8.2507 8.2507 8.8282 8.8282 8.8673 8.8673 9.0784 9.0784 9.1730 9.1730 9.3819 9.3819 10.2082 10.2082 12.1364 12.1364 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 0.9983 0.9983 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 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 0.2444 ( 9354 PWs) bands (ev): -68.9641 -68.9641 -68.9633 -68.9633 -68.9627 -68.9627 -68.9626 -68.9626 -68.9622 -68.9622 -68.9619 -68.9619 -35.9067 -35.9067 -35.9054 -35.9054 -35.9035 -35.9035 -35.9031 -35.9031 -35.9002 -35.9002 -35.8967 -35.8967 -35.6241 -35.6241 -35.6219 -35.6219 -35.6207 -35.6207 -35.6185 -35.6185 -35.6170 -35.6170 -35.6147 -35.6147 -35.6140 -35.6140 -35.6117 -35.6117 -35.6101 -35.6101 -35.6097 -35.6097 -35.6058 -35.6058 -35.6049 -35.6049 -7.5918 -7.5918 -7.5890 -7.5890 -7.5884 -7.5884 -7.5861 -7.5861 -6.7460 -6.7460 -6.7427 -6.7427 -6.7380 -6.7380 -6.7361 -6.7361 -6.7321 -6.7321 -6.7253 -6.7253 0.0177 0.0177 1.0528 1.0528 2.8798 2.8798 3.6333 3.6333 3.9975 3.9975 4.8135 4.8135 6.5596 6.5596 6.6488 6.6488 7.0217 7.0217 8.1671 8.1671 8.3821 8.3821 8.5911 8.5911 9.3789 9.3789 9.7291 9.7291 9.7647 9.7647 10.6056 10.6056 10.8063 10.8063 11.1195 11.1195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4888 ( 9362 PWs) bands (ev): -68.9636 -68.9636 -68.9632 -68.9632 -68.9628 -68.9628 -68.9626 -68.9626 -68.9624 -68.9624 -68.9621 -68.9621 -35.9056 -35.9056 -35.9042 -35.9042 -35.9038 -35.9038 -35.9026 -35.9026 -35.9008 -35.9008 -35.8989 -35.8989 -35.6226 -35.6226 -35.6217 -35.6217 -35.6199 -35.6199 -35.6185 -35.6185 -35.6182 -35.6182 -35.6162 -35.6162 -35.6134 -35.6134 -35.6118 -35.6118 -35.6103 -35.6103 -35.6099 -35.6099 -35.6055 -35.6055 -35.6051 -35.6051 -7.5912 -7.5912 -7.5900 -7.5900 -7.5867 -7.5867 -7.5857 -7.5857 -6.7446 -6.7446 -6.7422 -6.7422 -6.7373 -6.7373 -6.7337 -6.7337 -6.7316 -6.7316 -6.7282 -6.7282 0.6266 0.6266 1.2889 1.2889 2.4422 2.4422 3.1083 3.1083 4.1653 4.1653 4.3142 4.3142 5.1160 5.1160 5.3777 5.3777 7.7111 7.7111 8.5979 8.5979 8.6080 8.6080 9.5996 9.5996 9.8899 9.8899 10.2326 10.2326 10.4180 10.4180 10.8573 10.8573 11.0641 11.0641 11.3029 11.3033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9363 PWs) bands (ev): -68.9644 -68.9644 -68.9632 -68.9632 -68.9630 -68.9630 -68.9625 -68.9625 -68.9619 -68.9619 -68.9619 -68.9619 -35.9068 -35.9068 -35.9065 -35.9065 -35.9043 -35.9043 -35.9017 -35.9017 -35.9008 -35.9008 -35.8953 -35.8953 -35.6250 -35.6250 -35.6218 -35.6218 -35.6215 -35.6215 -35.6175 -35.6175 -35.6173 -35.6173 -35.6152 -35.6152 -35.6142 -35.6142 -35.6125 -35.6125 -35.6098 -35.6098 -35.6080 -35.6080 -35.6058 -35.6058 -35.6047 -35.6047 -7.5918 -7.5918 -7.5904 -7.5904 -7.5879 -7.5879 -7.5867 -7.5867 -6.7465 -6.7465 -6.7437 -6.7437 -6.7395 -6.7395 -6.7365 -6.7365 -6.7327 -6.7327 -6.7236 -6.7236 -0.3618 -0.3618 1.2611 1.2611 2.3145 2.3145 4.5221 4.5221 4.9924 4.9924 5.4340 5.4340 6.1099 6.1099 7.1132 7.1132 7.2457 7.2457 7.4382 7.4382 7.7344 7.7344 8.3960 8.3960 8.5666 8.5666 9.0051 9.0051 10.1538 10.1538 10.3961 10.3961 10.8441 10.8441 11.2787 11.2787 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 0.9950 0.9950 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2444 ( 9355 PWs) bands (ev): -68.9642 -68.9642 -68.9631 -68.9631 -68.9630 -68.9630 -68.9625 -68.9625 -68.9621 -68.9621 -68.9619 -68.9619 -35.9065 -35.9065 -35.9059 -35.9059 -35.9039 -35.9039 -35.9019 -35.9019 -35.9013 -35.9013 -35.8962 -35.8962 -35.6242 -35.6242 -35.6218 -35.6218 -35.6209 -35.6209 -35.6187 -35.6187 -35.6169 -35.6169 -35.6153 -35.6153 -35.6146 -35.6146 -35.6118 -35.6118 -35.6096 -35.6096 -35.6088 -35.6088 -35.6057 -35.6057 -35.6046 -35.6046 -7.5918 -7.5918 -7.5893 -7.5893 -7.5884 -7.5884 -7.5861 -7.5861 -6.7452 -6.7452 -6.7446 -6.7446 -6.7383 -6.7383 -6.7358 -6.7358 -6.7313 -6.7313 -6.7256 -6.7256 -0.1460 -0.1460 1.3970 1.3970 2.5309 2.5309 3.5484 3.5484 4.9554 4.9554 5.1644 5.1644 5.5642 5.5642 5.8917 5.8917 7.7155 7.7155 7.9748 7.9748 8.4064 8.4064 8.7894 8.7894 8.8785 8.8785 9.3164 9.3164 10.0130 10.0130 10.1771 10.1771 11.4616 11.4616 11.5914 11.5915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4888 ( 9372 PWs) bands (ev): -68.9637 -68.9637 -68.9632 -68.9632 -68.9628 -68.9628 -68.9625 -68.9625 -68.9623 -68.9623 -68.9622 -68.9622 -35.9055 -35.9055 -35.9047 -35.9047 -35.9038 -35.9038 -35.9026 -35.9026 -35.9009 -35.9009 -35.8984 -35.8984 -35.6227 -35.6227 -35.6215 -35.6215 -35.6204 -35.6204 -35.6188 -35.6188 -35.6181 -35.6181 -35.6167 -35.6167 -35.6136 -35.6136 -35.6114 -35.6114 -35.6100 -35.6100 -35.6097 -35.6097 -35.6053 -35.6053 -35.6046 -35.6046 -7.5914 -7.5914 -7.5895 -7.5895 -7.5875 -7.5875 -7.5857 -7.5857 -6.7452 -6.7452 -6.7434 -6.7434 -6.7374 -6.7374 -6.7331 -6.7331 -6.7308 -6.7308 -6.7282 -6.7282 0.4795 0.4795 1.3084 1.3084 2.7902 2.7902 3.0941 3.0941 3.8025 3.8025 4.3651 4.3651 5.7911 5.7911 5.9039 5.9039 7.0122 7.0122 7.1305 7.1305 8.8519 8.8519 9.1288 9.1288 9.7441 9.7441 10.1923 10.1923 10.2005 10.2005 10.9400 10.9400 11.0073 11.0073 12.3496 12.3497 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 0.9824 0.9824 0.0000 0.0000 0.0000 0.0000 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 ( 9340 PWs) bands (ev): -68.9641 -68.9641 -68.9634 -68.9634 -68.9631 -68.9631 -68.9622 -68.9622 -68.9621 -68.9621 -68.9619 -68.9619 -35.9066 -35.9066 -35.9061 -35.9061 -35.9052 -35.9052 -35.9012 -35.9012 -35.8996 -35.8996 -35.8966 -35.8966 -35.6249 -35.6249 -35.6216 -35.6216 -35.6213 -35.6213 -35.6168 -35.6168 -35.6163 -35.6163 -35.6152 -35.6152 -35.6130 -35.6130 -35.6115 -35.6115 -35.6104 -35.6104 -35.6095 -35.6095 -35.6069 -35.6069 -35.6058 -35.6058 -7.5916 -7.5916 -7.5896 -7.5896 -7.5882 -7.5882 -7.5866 -7.5866 -6.7460 -6.7460 -6.7445 -6.7445 -6.7405 -6.7405 -6.7348 -6.7348 -6.7298 -6.7298 -6.7254 -6.7254 0.1752 0.1752 0.5861 0.5861 1.9081 1.9081 4.5732 4.5732 5.9308 5.9308 6.0372 6.0372 6.3045 6.3045 6.4017 6.4017 6.9677 6.9677 7.1773 7.1773 7.3894 7.3894 7.7278 7.7278 9.7118 9.7118 9.8873 9.8873 10.2408 10.2408 10.6279 10.6279 10.8641 10.8641 11.0073 11.0073 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 0.6417 0.6417 0.0000 0.0000 0.0000 0.0000 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 0.2444 ( 9364 PWs) bands (ev): -68.9639 -68.9639 -68.9634 -68.9634 -68.9630 -68.9630 -68.9623 -68.9623 -68.9623 -68.9623 -68.9620 -68.9620 -35.9063 -35.9063 -35.9052 -35.9052 -35.9049 -35.9049 -35.9016 -35.9016 -35.9000 -35.9000 -35.8975 -35.8975 -35.6240 -35.6240 -35.6216 -35.6216 -35.6208 -35.6208 -35.6175 -35.6175 -35.6168 -35.6168 -35.6153 -35.6153 -35.6132 -35.6132 -35.6118 -35.6118 -35.6105 -35.6105 -35.6092 -35.6092 -35.6067 -35.6067 -35.6059 -35.6059 -7.5917 -7.5917 -7.5889 -7.5889 -7.5884 -7.5884 -7.5860 -7.5860 -6.7452 -6.7452 -6.7425 -6.7425 -6.7390 -6.7390 -6.7352 -6.7352 -6.7315 -6.7315 -6.7263 -6.7263 0.3792 0.3792 0.7800 0.7800 2.1186 2.1186 3.9975 3.9975 4.4222 4.4222 5.1779 5.1779 5.4749 5.4749 6.8241 6.8241 7.0293 7.0293 8.3536 8.3536 8.7388 8.7388 8.9395 8.9395 9.5643 9.5643 10.0633 10.0633 10.3330 10.3330 10.3853 10.3853 10.4737 10.4737 11.0583 11.0584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4888 ( 9367 PWs) bands (ev): -68.9634 -68.9634 -68.9632 -68.9632 -68.9629 -68.9629 -68.9627 -68.9627 -68.9623 -68.9623 -68.9622 -68.9622 -35.9053 -35.9053 -35.9046 -35.9046 -35.9031 -35.9031 -35.9021 -35.9021 -35.9009 -35.9009 -35.8998 -35.8998 -35.6223 -35.6223 -35.6213 -35.6213 -35.6195 -35.6195 -35.6184 -35.6184 -35.6178 -35.6178 -35.6161 -35.6161 -35.6140 -35.6140 -35.6118 -35.6118 -35.6100 -35.6100 -35.6095 -35.6095 -35.6067 -35.6067 -35.6057 -35.6057 -7.5916 -7.5916 -7.5892 -7.5892 -7.5874 -7.5874 -7.5850 -7.5850 -6.7436 -6.7436 -6.7396 -6.7396 -6.7369 -6.7369 -6.7349 -6.7349 -6.7336 -6.7336 -6.7285 -6.7285 0.9319 0.9319 1.2124 1.2124 2.5100 2.5100 2.9850 2.9850 3.0827 3.0827 3.9980 3.9980 5.7088 5.7088 6.6256 6.6256 7.6346 7.6346 7.8098 7.8098 8.8830 8.8830 8.9633 8.9633 10.5906 10.5906 10.6391 10.6391 11.0902 11.0902 11.3904 11.3904 11.6412 11.6413 11.6948 11.6948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.1852 ev ! total energy = -1040.68784782 Ry Harris-Foulkes estimate = -1040.68784782 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -702.44488349 Ry hartree contribution = 362.27578368 Ry xc contribution = -197.73694727 Ry ewald contribution = -502.78158703 Ry smearing contrib. (-TS) = -0.00021371 Ry convergence has been achieved in 8 iterations Writing output data file Mg3In.save init_run : 1.88s CPU 2.00s WALL ( 1 calls) electrons : 53.99s CPU 55.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 46.10s CPU 46.61s WALL ( 9 calls) sum_band : 7.16s CPU 7.56s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.63s CPU 1.01s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 285 calls) cegterg : 44.89s CPU 45.35s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.43s WALL ( 135 calls) addusdens : 0.43s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 29.05s CPU 29.45s WALL ( 636 calls) s_psi : 1.58s CPU 1.44s WALL ( 636 calls) g_psi : 0.06s CPU 0.07s WALL ( 486 calls) cdiaghg : 9.59s CPU 9.61s WALL ( 606 calls) cegterg:over : 1.92s CPU 1.93s WALL ( 486 calls) cegterg:upda : 1.62s CPU 1.72s WALL ( 486 calls) cegterg:last : 0.60s CPU 0.64s WALL ( 135 calls) cdiaghg:chol : 0.57s CPU 0.57s WALL ( 606 calls) cdiaghg:inve : 0.42s CPU 0.43s WALL ( 606 calls) cdiaghg:para : 0.66s CPU 0.75s WALL ( 1212 calls) Called by h_psi: h_psi:vloc : 26.07s CPU 26.40s WALL ( 636 calls) h_psi:vnl : 2.87s CPU 2.91s WALL ( 636 calls) add_vuspsi : 1.25s CPU 1.38s WALL ( 636 calls) General routines calbec : 2.20s CPU 2.10s WALL ( 771 calls) fft : 0.18s CPU 0.16s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 29.25s CPU 29.62s WALL ( 171772 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 9.66s CPU 9.53s WALL ( 172117 calls) PWSCF : 0m59.34s CPU 1m 1.82s WALL This run was terminated on: 19:33:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=