Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:55 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 64 39 11 1538 725 117 Max 65 40 12 1541 744 120 Sum 2313 1425 421 55435 26453 4291 bravais-lattice index = 14 lattice parameter (alat) = 8.6865 a.u. unit-cell volume = 433.1311 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.686503 celldm(2)= 1.000000 celldm(3)= 0.660822 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.660822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.513267 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) 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 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3304109 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3304109 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3304109 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3304109 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3304109 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3304109 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3304109 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3304109 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1891584), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3783168), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5674751), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7566335), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1891584), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3783168), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5674751), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7566335), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1891584), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3783168), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5674751), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7566335), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1891584), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3783168), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5674751), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7566335), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1891584), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3783168), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5674751), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7566335), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1891584), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3783168), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5674751), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7566335), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 55435 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 26453 G-vectors FFT dimensions: ( 45, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 58) NL pseudopotentials 0.12 Mb ( 94, 84) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1540) G-vector shells 0.01 Mb ( 722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 188, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.15 Mb ( 84, 2, 58) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000018 0.000000 Initial potential from superposition of free atoms starting charge 47.99815, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 14.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 4.6 secs total energy = -448.92790857 Ry Harris-Foulkes estimate = -449.36685518 Ry estimated scf accuracy < 0.62966563 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.7 total cpu time spent up to now is 7.2 secs total energy = -449.09255926 Ry Harris-Foulkes estimate = -449.31938728 Ry estimated scf accuracy < 0.44561918 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.5 secs total energy = -449.18785875 Ry Harris-Foulkes estimate = -449.18763497 Ry estimated scf accuracy < 0.00344941 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 5.8 total cpu time spent up to now is 13.4 secs total energy = -449.18862759 Ry Harris-Foulkes estimate = -449.18864878 Ry estimated scf accuracy < 0.00005253 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.4 total cpu time spent up to now is 15.5 secs total energy = -449.18863188 Ry Harris-Foulkes estimate = -449.18863084 Ry estimated scf accuracy < 0.00000652 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.1 total cpu time spent up to now is 17.8 secs total energy = -449.18863269 Ry Harris-Foulkes estimate = -449.18863272 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 3.4 total cpu time spent up to now is 20.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3315 PWs) bands (ev): -68.3679 -68.3679 -68.3669 -68.3669 -35.3250 -35.3250 -35.3110 -35.3110 -35.0464 -35.0464 -35.0326 -35.0326 -35.0222 -35.0222 -35.0190 -35.0190 -18.3979 -18.3979 -17.5449 -17.5449 -17.5432 -17.5432 -17.4679 -17.4679 -1.7362 -1.7362 -0.1824 -0.1824 0.2485 0.2485 0.2820 0.2820 0.4722 0.4722 0.5120 0.5120 1.1545 1.1545 1.1556 1.1556 1.6744 1.6744 2.0468 2.0468 2.0867 2.0867 2.3921 2.3921 9.6279 9.6279 14.7742 14.7742 14.7852 14.7852 16.2795 16.2795 17.0167 17.0167 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 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 0.1892 ( 3322 PWs) bands (ev): -68.3675 -68.3675 -68.3666 -68.3666 -35.3259 -35.3259 -35.3131 -35.3131 -35.0449 -35.0449 -35.0355 -35.0355 -35.0236 -35.0236 -35.0234 -35.0234 -18.3381 -18.3381 -17.5359 -17.5359 -17.5343 -17.5343 -17.4750 -17.4750 -1.6352 -1.6352 -0.0749 -0.0749 0.2839 0.2839 0.3306 0.3306 0.3351 0.3351 0.4562 0.4562 1.0158 1.0158 1.0170 1.0170 1.3790 1.3790 1.9929 1.9929 2.0331 2.0331 2.3134 2.3134 10.0975 10.0975 15.1308 15.1308 15.1416 15.1416 16.4846 16.4846 17.0448 17.0448 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 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 0.3783 ( 3302 PWs) bands (ev): -68.3665 -68.3665 -68.3658 -68.3658 -35.3279 -35.3279 -35.3186 -35.3186 -35.0435 -35.0435 -35.0422 -35.0422 -35.0331 -35.0331 -35.0245 -35.0245 -18.1764 -18.1764 -17.5138 -17.5138 -17.5126 -17.5126 -17.5082 -17.5082 -1.3584 -1.3584 -0.0001 -0.0001 0.2222 0.2222 0.2657 0.2657 0.3838 0.3838 0.4074 0.4074 0.7439 0.7439 0.7577 0.7577 0.7697 0.7697 1.8433 1.8433 1.8812 1.8812 2.0768 2.0768 11.2776 11.2776 16.0246 16.0246 16.0342 16.0342 16.5840 16.5840 17.1554 17.1555 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 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 0.5675 ( 3302 PWs) bands (ev): -68.3655 -68.3655 -68.3651 -68.3651 -35.3300 -35.3300 -35.3252 -35.3252 -35.0515 -35.0515 -35.0483 -35.0483 -35.0325 -35.0325 -35.0256 -35.0256 -17.9604 -17.9604 -17.5947 -17.5947 -17.4913 -17.4913 -17.4907 -17.4907 -0.9848 -0.9848 -0.2076 -0.2076 -0.1611 -0.1611 0.2269 0.2269 0.2425 0.2425 0.2531 0.2531 0.6849 0.6849 0.8048 0.8048 0.8258 0.8258 1.6398 1.6398 1.6690 1.6690 1.6929 1.6929 12.7984 12.7984 15.8007 15.8007 17.0166 17.0166 17.0231 17.0231 17.4285 17.4285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7566 ( 3310 PWs) bands (ev): -68.3649 -68.3649 -68.3649 -68.3649 -35.3296 -35.3296 -35.3296 -35.3296 -35.0535 -35.0535 -35.0535 -35.0535 -35.0283 -35.0283 -35.0283 -35.0283 -17.7505 -17.7505 -17.7505 -17.7505 -17.4818 -17.4818 -17.4818 -17.4818 -0.6049 -0.6049 -0.6049 -0.6049 -0.1026 -0.1026 -0.1026 -0.1026 0.1377 0.1377 0.1377 0.1377 0.9307 0.9307 0.9307 0.9307 1.2023 1.2023 1.2023 1.2023 1.5261 1.5261 1.5261 1.5261 14.3934 14.3934 14.3934 14.3934 17.4970 17.4970 17.4970 17.4970 17.9892 17.9892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3309 PWs) bands (ev): -68.3678 -68.3678 -68.3670 -68.3670 -35.3237 -35.3237 -35.3124 -35.3124 -35.0447 -35.0447 -35.0330 -35.0330 -35.0230 -35.0230 -35.0198 -35.0198 -18.3291 -18.3291 -17.6678 -17.6678 -17.5284 -17.5284 -17.4379 -17.4379 -1.5847 -1.5847 -0.1635 -0.1635 -0.1090 -0.1090 0.4638 0.4638 0.5342 0.5342 0.8265 0.8265 1.0846 1.0846 1.2038 1.2038 1.6205 1.6205 1.7231 1.7231 2.0390 2.0390 2.2938 2.2938 10.1236 10.1236 14.1152 14.1152 15.0403 15.0403 16.4097 16.4097 17.4044 17.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1892 ( 3311 PWs) bands (ev): -68.3674 -68.3674 -68.3667 -68.3667 -35.3246 -35.3246 -35.3143 -35.3143 -35.0434 -35.0434 -35.0352 -35.0352 -35.0257 -35.0257 -35.0231 -35.0231 -18.2729 -18.2729 -17.6518 -17.6518 -17.5215 -17.5215 -17.4447 -17.4447 -1.4911 -1.4911 -0.1329 -0.1329 -0.0600 -0.0600 0.2737 0.2737 0.6382 0.6382 0.7654 0.7654 0.9426 0.9426 1.0887 1.0887 1.2254 1.2254 1.8484 1.8484 1.9883 1.9883 2.2429 2.2429 10.5460 10.5460 14.4430 14.4430 15.3917 15.3917 16.6308 16.6308 17.4335 17.4335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3783 ( 3313 PWs) bands (ev): -68.3665 -68.3665 -68.3659 -68.3659 -35.3272 -35.3272 -35.3194 -35.3194 -35.0438 -35.0438 -35.0415 -35.0415 -35.0330 -35.0330 -35.0251 -35.0251 -18.1217 -18.1217 -17.6159 -17.6159 -17.5061 -17.5061 -17.4716 -17.4716 -1.2419 -1.2419 -0.1810 -0.1810 -0.1206 -0.1206 0.1875 0.1875 0.3919 0.3919 0.7028 0.7028 0.7609 0.7609 0.8287 0.8287 0.9272 0.9272 1.8110 1.8110 1.8513 1.8513 2.0693 2.0693 11.6297 11.6297 15.2642 15.2642 16.2665 16.2665 16.7854 16.7854 17.5204 17.5204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5675 ( 3329 PWs) bands (ev): -68.3655 -68.3655 -68.3652 -68.3652 -35.3302 -35.3302 -35.3253 -35.3253 -35.0518 -35.0518 -35.0488 -35.0488 -35.0317 -35.0317 -35.0258 -35.0258 -17.9216 -17.9216 -17.6134 -17.6134 -17.5075 -17.5075 -17.4951 -17.4951 -0.9419 -0.9419 -0.3820 -0.3820 -0.3644 -0.3644 -0.0510 -0.0510 0.1667 0.1667 0.4078 0.4078 0.8563 0.8563 0.9693 0.9693 1.0019 1.0019 1.6438 1.6438 1.6975 1.6975 1.7665 1.7665 13.0556 13.0556 15.9136 15.9136 16.3408 16.3408 17.2054 17.2054 17.8150 17.8150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7566 ( 3316 PWs) bands (ev): -68.3649 -68.3649 -68.3649 -68.3649 -35.3313 -35.3313 -35.3281 -35.3281 -35.0550 -35.0550 -35.0528 -35.0528 -35.0286 -35.0286 -35.0273 -35.0273 -17.7322 -17.7322 -17.7316 -17.7316 -17.4998 -17.4998 -17.4997 -17.4997 -0.7018 -0.7018 -0.6949 -0.6949 -0.3012 -0.3012 -0.2912 -0.2912 0.1837 0.1837 0.2113 0.2113 0.9976 0.9976 1.0132 1.0132 1.3521 1.3521 1.3675 1.3675 1.5762 1.5762 1.5850 1.5850 14.5782 14.5782 14.5790 14.5790 17.2367 17.2367 17.2425 17.2425 18.0049 18.0082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3292 PWs) bands (ev): -68.3675 -68.3675 -68.3672 -68.3672 -35.3202 -35.3202 -35.3159 -35.3159 -35.0403 -35.0403 -35.0355 -35.0355 -35.0232 -35.0232 -35.0216 -35.0216 -18.1432 -18.1432 -17.8969 -17.8969 -17.4894 -17.4894 -17.4488 -17.4488 -1.2029 -1.2029 -0.7082 -0.7082 0.2616 0.2616 0.6916 0.6916 0.8419 0.8419 0.9033 0.9033 0.9452 0.9452 1.0393 1.0393 1.3325 1.3325 1.4939 1.4939 1.9941 1.9941 2.0807 2.0807 11.3311 11.3311 12.7882 12.7882 15.7039 15.7039 16.3202 16.3202 17.9378 17.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1892 ( 3312 PWs) bands (ev): -68.3672 -68.3672 -68.3669 -68.3669 -35.3217 -35.3217 -35.3173 -35.3173 -35.0401 -35.0401 -35.0358 -35.0358 -35.0281 -35.0281 -35.0237 -35.0237 -18.0972 -18.0972 -17.8656 -17.8656 -17.4878 -17.4878 -17.4530 -17.4530 -1.1242 -1.1242 -0.6516 -0.6516 0.1291 0.1291 0.4872 0.4872 0.5268 0.5268 0.8436 0.8436 0.9962 0.9962 1.0847 1.0847 1.2845 1.2845 1.5548 1.5548 1.9549 1.9549 2.0639 2.0639 11.6799 11.6799 13.1041 13.1041 16.0449 16.0449 16.6194 16.6194 17.9650 17.9650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3783 ( 3324 PWs) bands (ev): -68.3663 -68.3663 -68.3661 -68.3661 -35.3257 -35.3257 -35.3211 -35.3211 -35.0433 -35.0433 -35.0417 -35.0417 -35.0321 -35.0321 -35.0265 -35.0265 -17.9752 -17.9752 -17.7858 -17.7858 -17.4890 -17.4890 -17.4722 -17.4722 -0.9285 -0.9285 -0.5338 -0.5338 -0.2775 -0.2775 -0.0510 -0.0510 0.3202 0.3202 0.5536 0.5536 1.0558 1.0558 1.1036 1.1036 1.2722 1.2722 1.6273 1.6273 1.8491 1.8491 1.9857 1.9857 12.5916 12.5916 13.9177 13.9177 16.8734 16.8734 17.1611 17.1611 17.9438 17.9438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5675 ( 3318 PWs) bands (ev): -68.3654 -68.3654 -68.3652 -68.3652 -35.3303 -35.3303 -35.3253 -35.3253 -35.0521 -35.0521 -35.0495 -35.0495 -35.0299 -35.0299 -35.0265 -35.0265 -17.8199 -17.8199 -17.6969 -17.6969 -17.5156 -17.5156 -17.5056 -17.5056 -0.7868 -0.7868 -0.5892 -0.5892 -0.5812 -0.5812 -0.4623 -0.4623 0.2222 0.2222 0.3847 0.3847 0.9797 0.9797 1.1125 1.1125 1.3956 1.3956 1.6635 1.6635 1.7390 1.7390 1.8309 1.8309 13.8115 13.8115 14.9532 14.9532 16.6090 16.6090 17.3703 17.3703 18.0104 18.0104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7566 ( 3324 PWs) bands (ev): -68.3649 -68.3649 -68.3649 -68.3649 -35.3324 -35.3324 -35.3272 -35.3272 -35.0561 -35.0561 -35.0527 -35.0527 -35.0285 -35.0285 -35.0264 -35.0264 -17.6939 -17.6939 -17.6926 -17.6926 -17.5374 -17.5374 -17.5373 -17.5373 -0.8137 -0.8137 -0.8094 -0.8094 -0.5519 -0.5519 -0.5392 -0.5392 0.2803 0.2803 0.3131 0.3131 0.9972 0.9972 1.0118 1.0118 1.5953 1.5953 1.6086 1.6086 1.6930 1.6930 1.7067 1.7067 15.0983 15.0983 15.0999 15.0999 16.3169 16.3169 16.3179 16.3179 18.2882 18.2889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3287 PWs) bands (ev): -68.3677 -68.3677 -68.3670 -68.3670 -35.3226 -35.3226 -35.3135 -35.3135 -35.0435 -35.0435 -35.0337 -35.0337 -35.0233 -35.0233 -35.0199 -35.0199 -18.2659 -18.2659 -17.7033 -17.7033 -17.5637 -17.5637 -17.4386 -17.4386 -1.4479 -1.4479 -0.2966 -0.2966 -0.0815 -0.0815 0.5603 0.5603 0.5978 0.5978 0.9704 0.9704 1.1331 1.1331 1.1370 1.1370 1.4863 1.4863 1.5767 1.5767 1.9557 1.9557 2.2041 2.2041 10.5725 10.5725 14.3647 14.3647 14.4003 14.4003 16.4408 16.4408 17.8780 17.8780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1892 ( 3307 PWs) bands (ev): -68.3673 -68.3673 -68.3667 -68.3667 -35.3237 -35.3237 -35.3153 -35.3153 -35.0426 -35.0426 -35.0353 -35.0353 -35.0266 -35.0266 -35.0229 -35.0229 -18.2132 -18.2132 -17.6859 -17.6859 -17.5542 -17.5542 -17.4446 -17.4446 -1.3692 -1.3692 -0.3388 -0.3388 -0.0437 -0.0437 0.4493 0.4493 0.6268 0.6268 0.8381 0.8381 1.0105 1.0105 1.0619 1.0619 1.1379 1.1379 1.7658 1.7658 1.9222 1.9222 2.1789 2.1789 10.9569 10.9569 14.6892 14.6892 14.7076 14.7076 16.7127 16.7127 17.9169 17.9170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3783 ( 3323 PWs) bands (ev): -68.3664 -68.3664 -68.3659 -68.3659 -35.3266 -35.3266 -35.3201 -35.3201 -35.0439 -35.0439 -35.0414 -35.0414 -35.0326 -35.0326 -35.0256 -35.0256 -18.0721 -18.0721 -17.6466 -17.6466 -17.5310 -17.5310 -17.4687 -17.4687 -1.1768 -1.1768 -0.4931 -0.4931 -0.0258 -0.0258 0.1702 0.1702 0.3006 0.3006 0.7557 0.7557 0.8350 0.8350 0.8818 0.8818 1.0732 1.0732 1.7845 1.7845 1.8295 1.8295 2.0618 2.0618 11.9563 11.9563 15.4134 15.4134 15.5599 15.5599 16.9856 16.9856 18.0204 18.0204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5675 ( 3329 PWs) bands (ev): -68.3654 -68.3654 -68.3652 -68.3652 -35.3301 -35.3301 -35.3254 -35.3254 -35.0518 -35.0518 -35.0490 -35.0490 -35.0311 -35.0311 -35.0262 -35.0262 -17.8879 -17.8879 -17.6296 -17.6296 -17.5117 -17.5117 -17.5076 -17.5076 -1.0390 -1.0390 -0.6291 -0.6291 -0.2219 -0.2219 -0.1564 -0.1564 -0.0498 -0.0498 0.6581 0.6581 0.8498 0.8498 1.1161 1.1161 1.1319 1.1319 1.6725 1.6725 1.7099 1.7099 1.8241 1.8241 13.2904 13.2904 16.0675 16.0675 16.2912 16.2912 16.6561 16.6561 17.9756 17.9756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7566 ( 3330 PWs) bands (ev): -68.3650 -68.3650 -68.3650 -68.3650 -35.3316 -35.3316 -35.3279 -35.3279 -35.0553 -35.0553 -35.0527 -35.0527 -35.0287 -35.0287 -35.0271 -35.0271 -17.7318 -17.7318 -17.7041 -17.7041 -17.5272 -17.5272 -17.4979 -17.4979 -1.0379 -1.0379 -0.6872 -0.6872 -0.2898 -0.2898 -0.2427 -0.2427 -0.2049 -0.2049 0.5775 0.5775 0.9333 0.9333 1.1960 1.1960 1.3993 1.3993 1.5408 1.5408 1.6107 1.6107 1.6299 1.6299 14.7004 14.7004 14.7792 14.7792 17.1093 17.1094 17.2982 17.2982 17.5201 17.5201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 3300 PWs) bands (ev): -68.3675 -68.3675 -68.3673 -68.3673 -35.3199 -35.3199 -35.3164 -35.3164 -35.0405 -35.0405 -35.0365 -35.0365 -35.0226 -35.0226 -35.0210 -35.0210 -18.0962 -18.0962 -17.8773 -17.8773 -17.5353 -17.5353 -17.4763 -17.4763 -1.1079 -1.1079 -0.6851 -0.6851 0.2061 0.2061 0.7475 0.7475 0.7646 0.7646 0.9348 0.9348 0.9614 0.9614 1.1797 1.1797 1.2679 1.2679 1.4349 1.4349 1.8839 1.8839 1.9969 1.9969 11.6966 11.6966 13.0902 13.0902 15.0914 15.0914 15.9483 15.9483 18.4235 18.4235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1892 ( 3311 PWs) bands (ev): -68.3672 -68.3672 -68.3669 -68.3669 -35.3214 -35.3214 -35.3178 -35.3178 -35.0403 -35.0403 -35.0369 -35.0369 -35.0270 -35.0270 -35.0234 -35.0234 -18.0533 -18.0533 -17.8480 -17.8480 -17.5299 -17.5299 -17.4778 -17.4778 -1.0631 -1.0631 -0.6889 -0.6889 0.1072 0.1072 0.4811 0.4811 0.5850 0.5850 0.8020 0.8020 1.0414 1.0414 1.2017 1.2017 1.2294 1.2294 1.5212 1.5212 1.8762 1.8762 2.0068 2.0068 12.0193 12.0193 13.3873 13.3873 15.3875 15.3875 16.2480 16.2480 18.3168 18.3168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3783 ( 3322 PWs) bands (ev): -68.3663 -68.3663 -68.3661 -68.3661 -35.3253 -35.3253 -35.3215 -35.3215 -35.0433 -35.0433 -35.0420 -35.0420 -35.0314 -35.0314 -35.0268 -35.0268 -17.9405 -17.9405 -17.7746 -17.7746 -17.5199 -17.5199 -17.4887 -17.4887 -0.9973 -0.9973 -0.7685 -0.7685 -0.1483 -0.1483 -0.0187 -0.0187 0.3449 0.3449 0.5986 0.5986 1.0780 1.0780 1.2181 1.2181 1.2660 1.2660 1.6197 1.6197 1.8382 1.8382 1.9808 1.9808 12.8642 12.8642 14.1460 14.1460 16.1105 16.1105 16.9635 16.9635 17.7423 17.7424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5675 ( 3327 PWs) bands (ev): -68.3654 -68.3654 -68.3653 -68.3653 -35.3299 -35.3299 -35.3257 -35.3257 -35.0518 -35.0518 -35.0495 -35.0495 -35.0299 -35.0299 -35.0270 -35.0270 -17.8005 -17.8005 -17.6973 -17.6973 -17.5214 -17.5214 -17.5166 -17.5166 -1.0816 -1.0816 -0.9307 -0.9307 -0.4008 -0.4008 -0.3554 -0.3554 0.2193 0.2193 0.5399 0.5399 1.0624 1.0624 1.2159 1.2159 1.4303 1.4303 1.6624 1.6624 1.7837 1.7837 1.8749 1.8749 13.9966 13.9966 15.1000 15.1000 16.6398 16.6398 16.8953 16.8953 17.5098 17.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7566 ( 3314 PWs) bands (ev): -68.3649 -68.3649 -68.3649 -68.3649 -35.3320 -35.3320 -35.3276 -35.3276 -35.0556 -35.0556 -35.0527 -35.0527 -35.0286 -35.0286 -35.0268 -35.0268 -17.7043 -17.7043 -17.6818 -17.6818 -17.5472 -17.5472 -17.5237 -17.5237 -1.1672 -1.1672 -1.0280 -1.0280 -0.4892 -0.4892 -0.4686 -0.4686 0.2192 0.2192 0.5520 0.5520 1.0555 1.0555 1.1966 1.1966 1.5797 1.5797 1.6605 1.6605 1.7557 1.7557 1.7688 1.7688 15.1532 15.1532 15.2617 15.2617 16.2457 16.2457 16.3946 16.3946 17.6745 17.6745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3291 PWs) bands (ev): -68.3674 -68.3674 -68.3673 -68.3673 -35.3190 -35.3190 -35.3177 -35.3177 -35.0401 -35.0401 -35.0386 -35.0386 -35.0212 -35.0212 -35.0205 -35.0205 -17.9783 -17.9783 -17.8734 -17.8734 -17.5952 -17.5952 -17.5492 -17.5492 -0.8853 -0.8853 -0.6988 -0.6988 0.1869 0.1869 0.4449 0.4449 0.9034 0.9034 1.0945 1.0945 1.1049 1.1049 1.1854 1.1854 1.2820 1.2820 1.3743 1.3743 1.6692 1.6692 1.7856 1.7856 12.6531 12.6531 13.8820 13.8820 13.9158 13.9158 14.9703 14.9703 19.1851 19.1851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1892 ( 3309 PWs) bands (ev): -68.3671 -68.3671 -68.3670 -68.3670 -35.3204 -35.3204 -35.3190 -35.3190 -35.0402 -35.0402 -35.0388 -35.0388 -35.0252 -35.0252 -35.0234 -35.0234 -17.9433 -17.9433 -17.8457 -17.8457 -17.5849 -17.5849 -17.5438 -17.5438 -0.9132 -0.9132 -0.7693 -0.7693 0.0839 0.0839 0.2445 0.2445 0.7837 0.7837 0.9616 0.9616 1.0279 1.0279 1.2137 1.2137 1.3171 1.3171 1.5524 1.5524 1.6839 1.6839 1.8346 1.8346 12.9311 12.9311 14.1504 14.1504 14.1750 14.1750 15.2303 15.2303 18.9291 18.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3783 ( 3312 PWs) bands (ev): -68.3662 -68.3662 -68.3661 -68.3661 -35.3243 -35.3243 -35.3225 -35.3225 -35.0432 -35.0432 -35.0426 -35.0426 -35.0299 -35.0299 -35.0278 -35.0278 -17.8543 -17.8543 -17.7783 -17.7783 -17.5597 -17.5597 -17.5338 -17.5338 -1.0450 -1.0450 -0.9739 -0.9739 -0.2109 -0.2109 -0.1640 -0.1640 0.6195 0.6195 0.9052 0.9052 0.9274 0.9274 1.1950 1.1950 1.4680 1.4680 1.7032 1.7032 1.7403 1.7403 1.9014 1.9014 13.6484 13.6484 14.7514 14.7514 14.8869 14.8869 15.8481 15.8481 18.1769 18.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5675 ( 3298 PWs) bands (ev): -68.3653 -68.3653 -68.3653 -68.3653 -35.3288 -35.3288 -35.3266 -35.3266 -35.0509 -35.0509 -35.0497 -35.0497 -35.0295 -35.0295 -35.0281 -35.0281 -17.7539 -17.7539 -17.7114 -17.7114 -17.5342 -17.5342 -17.5323 -17.5323 -1.2677 -1.2677 -1.2090 -1.2090 -0.5143 -0.5143 -0.5014 -0.5014 0.5753 0.5753 0.8948 0.8948 0.9383 0.9383 1.1886 1.1886 1.6216 1.6216 1.7293 1.7293 1.8394 1.8394 1.9076 1.9076 14.5840 14.5840 15.5052 15.5052 15.6511 15.6511 16.3437 16.3437 17.3944 17.3945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.7566 ( 3308 PWs) bands (ev): -68.3649 -68.3649 -68.3649 -68.3649 -35.3309 -35.3309 -35.3285 -35.3285 -35.0545 -35.0545 -35.0529 -35.0529 -35.0287 -35.0287 -35.0278 -35.0278 -17.7013 -17.7013 -17.6880 -17.6880 -17.5376 -17.5376 -17.5236 -17.5236 -1.3751 -1.3751 -1.3172 -1.3172 -0.6369 -0.6369 -0.6275 -0.6275 0.5866 0.5866 0.8929 0.8929 0.9616 0.9616 1.1860 1.1860 1.7102 1.7102 1.7366 1.7366 1.8705 1.8705 1.8797 1.8797 15.4679 15.4679 15.6356 15.6356 16.0219 16.0219 16.2474 16.2474 17.1887 17.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2614 ev ! total energy = -449.18863273 Ry Harris-Foulkes estimate = -449.18863273 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -281.34199790 Ry hartree contribution = 157.77173744 Ry xc contribution = -74.19271034 Ry ewald contribution = -251.42566194 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgF2.save init_run : 0.78s CPU 0.83s WALL ( 1 calls) electrons : 18.34s CPU 18.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.23s CPU 16.65s WALL ( 7 calls) sum_band : 1.99s CPU 2.04s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.06s CPU 0.06s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 450 calls) cegterg : 15.97s CPU 16.26s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.10s WALL ( 210 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 9.17s CPU 9.38s WALL ( 951 calls) s_psi : 0.26s CPU 0.26s WALL ( 951 calls) g_psi : 0.02s CPU 0.02s WALL ( 711 calls) cdiaghg : 5.54s CPU 5.66s WALL ( 921 calls) cegterg:over : 0.46s CPU 0.50s WALL ( 711 calls) cegterg:upda : 0.41s CPU 0.38s WALL ( 711 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 210 calls) cdiaghg:chol : 0.26s CPU 0.31s WALL ( 921 calls) cdiaghg:inve : 0.18s CPU 0.20s WALL ( 921 calls) cdiaghg:para : 0.34s CPU 0.34s WALL ( 1842 calls) Called by h_psi: h_psi:vloc : 8.32s CPU 8.54s WALL ( 951 calls) h_psi:vnl : 0.84s CPU 0.81s WALL ( 951 calls) add_vuspsi : 0.30s CPU 0.31s WALL ( 951 calls) General routines calbec : 0.67s CPU 0.64s WALL ( 1161 calls) fft : 0.05s CPU 0.05s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 9.32s CPU 9.60s WALL ( 153744 calls) interpolate : 0.02s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 3.94s CPU 4.10s WALL ( 154036 calls) PWSCF : 21.08s CPU 22.58s WALL This run was terminated on: 17:57:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=