Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:16:57 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 65 40 11 4507 2148 327 Max 66 41 12 4514 2171 332 Sum 2361 1449 421 162407 77665 11831 bravais-lattice index = 14 lattice parameter (alat) = 8.7560 a.u. unit-cell volume = 1267.1392 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 8.756045 celldm(2)= 1.000000 celldm(3)= 1.887558 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 1.887558 ) 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 0.529785 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1765950), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1765950), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1765950), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1765950), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1765950), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1765950), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1765950), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1765950), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1765950), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1765950), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 162407 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 77665 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 558, 74) NL pseudopotentials 0.57 Mb ( 279, 133) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4514) G-vector shells 0.02 Mb ( 2196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 558, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.30 Mb ( 133, 2, 74) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 61.97716, renormalised to 62.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 2.6 total cpu time spent up to now is 14.4 secs total energy = -605.12607036 Ry Harris-Foulkes estimate = -605.33927869 Ry estimated scf accuracy < 0.32641625 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.5 total cpu time spent up to now is 20.4 secs total energy = -604.98165008 Ry Harris-Foulkes estimate = -605.45511286 Ry estimated scf accuracy < 1.31255727 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.8 total cpu time spent up to now is 25.9 secs total energy = -605.24226405 Ry Harris-Foulkes estimate = -605.28470519 Ry estimated scf accuracy < 0.13296027 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.7 secs total energy = -605.25958692 Ry Harris-Foulkes estimate = -605.26136738 Ry estimated scf accuracy < 0.00564672 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-06, avg # of iterations = 3.9 total cpu time spent up to now is 36.1 secs total energy = -605.26042873 Ry Harris-Foulkes estimate = -605.26044852 Ry estimated scf accuracy < 0.00006496 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.1 total cpu time spent up to now is 42.0 secs total energy = -605.26044822 Ry Harris-Foulkes estimate = -605.26045179 Ry estimated scf accuracy < 0.00000974 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.9 total cpu time spent up to now is 46.9 secs total energy = -605.26045031 Ry Harris-Foulkes estimate = -605.26045065 Ry estimated scf accuracy < 0.00000088 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.8 total cpu time spent up to now is 51.9 secs total energy = -605.26045053 Ry Harris-Foulkes estimate = -605.26045052 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 4.0 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9709 PWs) bands (ev): -69.1754 -69.1754 -69.1748 -69.1748 -69.1740 -69.1740 -69.1735 -69.1735 -36.1195 -36.1195 -36.1172 -36.1172 -36.1130 -36.1130 -36.1104 -36.1104 -35.8336 -35.8336 -35.8332 -35.8332 -35.8314 -35.8314 -35.8282 -35.8282 -35.8260 -35.8260 -35.8227 -35.8227 -35.8211 -35.8211 -35.8207 -35.8207 -20.9108 -20.9108 -7.6072 -7.6072 -5.7185 -5.7185 -5.5153 -5.5153 -2.9074 -2.9074 -1.8143 -1.8143 -0.7206 -0.7206 3.7650 3.7650 4.1063 4.1063 4.8745 4.8745 4.9749 4.9749 5.9677 5.9677 6.0387 6.0387 6.4369 6.4369 6.5893 6.5893 6.6152 6.6152 6.9256 6.9256 8.1052 8.1052 8.8101 8.8101 9.1043 9.1043 9.3275 9.3275 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 0.7565 0.7565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1766 ( 9680 PWs) bands (ev): -69.1753 -69.1753 -69.1748 -69.1748 -69.1740 -69.1740 -69.1735 -69.1735 -36.1195 -36.1195 -36.1172 -36.1172 -36.1130 -36.1130 -36.1104 -36.1104 -35.8336 -35.8336 -35.8332 -35.8332 -35.8314 -35.8314 -35.8281 -35.8281 -35.8260 -35.8260 -35.8227 -35.8227 -35.8210 -35.8210 -35.8207 -35.8207 -20.9108 -20.9108 -7.6078 -7.6078 -5.7223 -5.7223 -5.5153 -5.5153 -2.7333 -2.7333 -2.1943 -2.1943 -0.3286 -0.3286 2.6355 2.6355 4.8894 4.8894 4.9671 4.9671 5.4714 5.4714 5.7144 5.7144 5.8664 5.8664 6.7177 6.7177 6.8287 6.8287 6.9577 6.9577 7.1162 7.1162 7.6360 7.6360 7.8837 7.8837 9.6195 9.6195 10.0829 10.0829 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 0.9997 0.9997 0.2271 0.2271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 9691 PWs) bands (ev): -69.1753 -69.1753 -69.1747 -69.1747 -69.1741 -69.1741 -69.1736 -69.1736 -36.1190 -36.1190 -36.1168 -36.1168 -36.1135 -36.1135 -36.1109 -36.1109 -35.8329 -35.8329 -35.8326 -35.8326 -35.8313 -35.8313 -35.8282 -35.8282 -35.8260 -35.8260 -35.8229 -35.8229 -35.8217 -35.8217 -35.8215 -35.8215 -20.9081 -20.9081 -7.6208 -7.6208 -5.7363 -5.7363 -5.5624 -5.5624 -2.7215 -2.7215 -1.7337 -1.7337 -0.6822 -0.6822 3.3945 3.3945 3.8886 3.8886 4.3328 4.3328 4.9982 4.9982 5.6279 5.6279 5.9175 5.9175 6.1674 6.1674 6.2793 6.2793 7.0089 7.0089 7.8483 7.8483 8.6119 8.6119 8.7404 8.7404 9.5598 9.5598 9.8067 9.8067 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1766 ( 9700 PWs) bands (ev): -69.1753 -69.1753 -69.1747 -69.1747 -69.1741 -69.1741 -69.1736 -69.1736 -36.1191 -36.1191 -36.1168 -36.1168 -36.1134 -36.1134 -36.1109 -36.1109 -35.8329 -35.8329 -35.8326 -35.8326 -35.8313 -35.8313 -35.8281 -35.8281 -35.8260 -35.8260 -35.8229 -35.8229 -35.8217 -35.8217 -35.8214 -35.8214 -20.9081 -20.9081 -7.6213 -7.6213 -5.7392 -5.7392 -5.5624 -5.5624 -2.5546 -2.5546 -2.0774 -2.0774 -0.3677 -0.3677 2.6986 2.6986 4.0227 4.0227 4.7826 4.7826 5.0489 5.0489 5.4285 5.4285 5.6924 5.6924 6.3881 6.3881 6.9058 6.9058 7.3420 7.3420 7.5536 7.5536 8.4241 8.4241 8.6766 8.6766 9.3154 9.3154 9.6775 9.6775 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 0.9303 0.9303 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 0.3333-0.0000 ( 9706 PWs) bands (ev): -69.1750 -69.1750 -69.1745 -69.1745 -69.1744 -69.1744 -69.1738 -69.1738 -36.1179 -36.1179 -36.1156 -36.1156 -36.1146 -36.1146 -36.1121 -36.1121 -35.8313 -35.8313 -35.8310 -35.8310 -35.8310 -35.8310 -35.8278 -35.8278 -35.8265 -35.8265 -35.8235 -35.8235 -35.8232 -35.8232 -35.8230 -35.8230 -20.9026 -20.9026 -7.6512 -7.6512 -5.8185 -5.8185 -5.5844 -5.5844 -2.2779 -2.2779 -1.6320 -1.6320 -0.6002 -0.6002 2.5499 2.5499 3.4157 3.4157 3.6575 3.6575 5.1258 5.1258 5.2821 5.2821 5.9124 5.9124 6.1929 6.1929 6.6059 6.6059 7.5801 7.5801 8.0271 8.0271 8.1052 8.1052 8.7215 8.7215 9.0297 9.0297 9.2209 9.2209 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 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 0.3333 0.1766 ( 9719 PWs) bands (ev): -69.1750 -69.1750 -69.1745 -69.1745 -69.1744 -69.1744 -69.1738 -69.1738 -36.1179 -36.1179 -36.1156 -36.1156 -36.1146 -36.1146 -36.1122 -36.1122 -35.8314 -35.8314 -35.8310 -35.8310 -35.8310 -35.8310 -35.8278 -35.8278 -35.8265 -35.8265 -35.8235 -35.8235 -35.8233 -35.8233 -35.8230 -35.8230 -20.9026 -20.9026 -7.6515 -7.6515 -5.8197 -5.8197 -5.5852 -5.5852 -2.1477 -2.1477 -1.8240 -1.8240 -0.5208 -0.5208 2.6760 2.6760 3.0421 3.0421 4.2269 4.2269 4.6690 4.6690 5.2364 5.2364 5.5915 5.5915 5.9608 5.9608 6.9234 6.9234 7.7176 7.7176 8.2963 8.2963 8.5645 8.5645 8.7989 8.7989 9.2287 9.2287 9.8511 9.8511 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 0.7843 0.7843 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 = 0.0000-0.5000 0.0000 ( 9710 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1742 -69.1742 -69.1742 -69.1742 -36.1163 -36.1163 -36.1163 -36.1163 -36.1139 -36.1139 -36.1139 -36.1139 -35.8309 -35.8309 -35.8308 -35.8308 -35.8285 -35.8285 -35.8284 -35.8284 -35.8261 -35.8261 -35.8260 -35.8260 -35.8235 -35.8235 -35.8234 -35.8234 -20.8998 -20.8998 -7.6681 -7.6681 -5.8668 -5.8668 -5.5780 -5.5780 -1.8599 -1.8599 -1.7703 -1.7703 -0.5561 -0.5561 2.2231 2.2231 3.1859 3.1859 3.2250 3.2250 5.1598 5.1598 5.4287 5.4287 5.8122 5.8122 6.6761 6.6761 6.9909 6.9909 7.3604 7.3604 7.5241 7.5241 8.1616 8.1616 8.3181 8.3181 8.5126 8.5126 9.1623 9.1623 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 0.0250 0.0250 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 = 0.0000-0.5000 0.1766 ( 9718 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1162 -36.1162 -36.1162 -36.1162 -36.1139 -36.1139 -36.1139 -36.1139 -35.8308 -35.8308 -35.8308 -35.8308 -35.8285 -35.8285 -35.8284 -35.8284 -35.8261 -35.8261 -35.8260 -35.8260 -35.8236 -35.8236 -35.8235 -35.8235 -20.8998 -20.8998 -7.6683 -7.6683 -5.8676 -5.8676 -5.5788 -5.5788 -1.8366 -1.8366 -1.7380 -1.7380 -0.6631 -0.6631 2.4909 2.4909 2.7329 2.7329 4.2790 4.2790 4.3568 4.3568 5.1862 5.1862 5.5514 5.5514 5.7785 5.7785 6.8484 6.8484 8.0567 8.0567 8.3524 8.3524 8.6181 8.6181 8.9304 8.9304 8.9634 8.9634 9.5657 9.5657 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 0.9989 0.9989 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 0.1667-0.0000 ( 9697 PWs) bands (ev): -69.1752 -69.1752 -69.1746 -69.1746 -69.1742 -69.1742 -69.1737 -69.1737 -36.1187 -36.1187 -36.1164 -36.1164 -36.1138 -36.1138 -36.1113 -36.1113 -35.8327 -35.8327 -35.8324 -35.8324 -35.8307 -35.8307 -35.8282 -35.8282 -35.8260 -35.8260 -35.8236 -35.8236 -35.8220 -35.8220 -35.8215 -35.8215 -20.9054 -20.9054 -7.6317 -7.6317 -5.7346 -5.7346 -5.6126 -5.6126 -2.5711 -2.5711 -1.6755 -1.6755 -0.6303 -0.6303 3.3620 3.3620 3.8667 3.8667 3.9685 3.9685 4.4440 4.4440 5.2007 5.2007 5.6022 5.6022 5.7854 5.7854 6.7189 6.7189 7.9456 7.9456 8.1814 8.1814 8.6789 8.6789 8.9522 8.9522 9.0943 9.0943 9.5422 9.5422 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 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 0.1667 0.1766 ( 9714 PWs) bands (ev): -69.1752 -69.1752 -69.1746 -69.1746 -69.1742 -69.1742 -69.1737 -69.1737 -36.1187 -36.1187 -36.1164 -36.1164 -36.1138 -36.1138 -36.1113 -36.1113 -35.8327 -35.8327 -35.8325 -35.8325 -35.8307 -35.8307 -35.8282 -35.8282 -35.8260 -35.8260 -35.8236 -35.8236 -35.8220 -35.8220 -35.8215 -35.8215 -20.9054 -20.9054 -7.6320 -7.6320 -5.7372 -5.7372 -5.6125 -5.6125 -2.4159 -2.4159 -1.9781 -1.9781 -0.3753 -0.3753 2.7522 2.7522 3.9753 3.9753 4.1532 4.1532 4.9143 4.9143 4.9820 4.9820 5.3878 5.3878 6.1943 6.1943 6.5339 6.5339 8.0283 8.0283 8.2184 8.2184 8.4704 8.4704 9.2005 9.2005 9.2981 9.2981 9.8615 9.8615 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 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 0.3333-0.0000 ( 9691 PWs) bands (ev): -69.1750 -69.1750 -69.1744 -69.1744 -69.1744 -69.1744 -69.1739 -69.1739 -36.1176 -36.1176 -36.1154 -36.1154 -36.1149 -36.1149 -36.1124 -36.1124 -35.8326 -35.8326 -35.8312 -35.8312 -35.8300 -35.8300 -35.8277 -35.8277 -35.8267 -35.8267 -35.8243 -35.8243 -35.8232 -35.8232 -35.8216 -35.8216 -20.9000 -20.9000 -7.6562 -7.6562 -5.7926 -5.7926 -5.6336 -5.6336 -2.2104 -2.2104 -1.6083 -1.6083 -0.5165 -0.5165 2.6566 2.6566 3.5355 3.5355 3.5827 3.5827 4.4249 4.4249 5.1511 5.1511 5.3171 5.3171 5.5182 5.5182 6.6132 6.6132 7.7403 7.7403 7.9085 7.9085 8.9272 8.9272 9.1949 9.1949 9.3503 9.3503 9.6899 9.6899 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 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 0.3333 0.1766 ( 9696 PWs) bands (ev): -69.1750 -69.1750 -69.1744 -69.1744 -69.1744 -69.1744 -69.1739 -69.1739 -36.1177 -36.1177 -36.1154 -36.1154 -36.1149 -36.1149 -36.1124 -36.1124 -35.8327 -35.8327 -35.8312 -35.8312 -35.8300 -35.8300 -35.8277 -35.8277 -35.8267 -35.8267 -35.8243 -35.8243 -35.8232 -35.8232 -35.8216 -35.8216 -20.9000 -20.9000 -7.6565 -7.6565 -5.7936 -5.7936 -5.6343 -5.6343 -2.1016 -2.1016 -1.7636 -1.7636 -0.4528 -0.4528 2.7451 2.7451 3.1372 3.1372 4.0502 4.0502 4.3505 4.3505 4.8692 4.8692 5.2777 5.2777 5.8134 5.8134 6.0557 6.0557 7.9390 7.9390 8.8065 8.8065 8.9252 8.9252 9.1692 9.1692 9.5698 9.5698 9.7363 9.7363 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 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 = 0.1667-0.5000 0.0000 ( 9712 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1742 -69.1742 -69.1742 -69.1742 -36.1163 -36.1163 -36.1163 -36.1163 -36.1140 -36.1140 -36.1138 -36.1138 -35.8325 -35.8325 -35.8301 -35.8301 -35.8301 -35.8301 -35.8277 -35.8277 -35.8268 -35.8268 -35.8243 -35.8243 -35.8242 -35.8242 -35.8218 -35.8218 -20.8973 -20.8973 -7.6700 -7.6700 -5.8365 -5.8365 -5.6215 -5.6215 -1.9265 -1.9265 -1.6707 -1.6707 -0.4534 -0.4534 2.2805 2.2805 3.2897 3.2897 3.3409 3.3409 4.9738 4.9738 4.9931 4.9931 5.2390 5.2390 5.6545 5.6545 5.9889 5.9889 7.6464 7.6464 7.6794 7.6794 8.8992 8.8992 9.3329 9.3329 9.5473 9.5473 9.8274 9.8274 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 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 = 0.1667-0.5000 0.1766 ( 9684 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1163 -36.1163 -36.1162 -36.1162 -36.1139 -36.1139 -36.1138 -36.1138 -35.8325 -35.8325 -35.8301 -35.8301 -35.8300 -35.8300 -35.8277 -35.8277 -35.8268 -35.8268 -35.8243 -35.8243 -35.8242 -35.8242 -35.8218 -35.8218 -20.8973 -20.8973 -7.6702 -7.6702 -5.8371 -5.8371 -5.6223 -5.6223 -1.9067 -1.9067 -1.6435 -1.6435 -0.5503 -0.5503 2.7125 2.7125 2.7577 2.7577 3.9535 3.9535 4.2315 4.2315 5.0624 5.0624 5.0855 5.0855 5.6672 5.6672 5.8281 5.8281 7.9918 7.9918 8.4025 8.4025 9.1983 9.1983 9.4262 9.4262 9.4813 9.4813 9.6644 9.6644 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 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 0.3333-0.0000 ( 9695 PWs) bands (ev): -69.1748 -69.1748 -69.1745 -69.1745 -69.1743 -69.1743 -69.1740 -69.1740 -36.1171 -36.1171 -36.1156 -36.1156 -36.1148 -36.1148 -36.1131 -36.1131 -35.8336 -35.8336 -35.8314 -35.8314 -35.8305 -35.8305 -35.8278 -35.8278 -35.8267 -35.8267 -35.8239 -35.8239 -35.8229 -35.8229 -35.8207 -35.8207 -20.8948 -20.8948 -7.6688 -7.6688 -5.7517 -5.7517 -5.7092 -5.7092 -2.1026 -2.1026 -1.5207 -1.5207 -0.3258 -0.3258 2.7827 2.7827 3.0286 3.0286 3.7731 3.7731 4.2145 4.2145 4.2645 4.2645 4.9891 4.9891 5.2546 5.2546 5.6661 5.6661 7.6228 7.6228 8.0837 8.0837 8.6853 8.6853 10.0331 10.0331 10.0688 10.0688 10.4601 10.4601 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 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 0.3333 0.1766 ( 9684 PWs) bands (ev): -69.1748 -69.1748 -69.1745 -69.1745 -69.1743 -69.1743 -69.1740 -69.1740 -36.1171 -36.1171 -36.1155 -36.1155 -36.1148 -36.1148 -36.1131 -36.1131 -35.8336 -35.8336 -35.8314 -35.8314 -35.8304 -35.8304 -35.8278 -35.8278 -35.8267 -35.8267 -35.8239 -35.8239 -35.8229 -35.8229 -35.8207 -35.8207 -20.8948 -20.8948 -7.6689 -7.6689 -5.7522 -5.7522 -5.7100 -5.7100 -2.0594 -2.0594 -1.5669 -1.5669 -0.3256 -0.3256 2.9307 2.9307 2.9902 2.9902 3.4581 3.4581 4.2647 4.2647 4.4907 4.4907 4.9865 4.9865 5.3789 5.3789 5.4322 5.4322 7.4427 7.4427 8.4119 8.4119 9.0615 9.0615 9.1501 9.1501 9.9726 9.9726 10.5183 10.5183 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 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 = 0.3333-0.5000 0.0000 ( 9702 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1164 -36.1164 -36.1163 -36.1163 -36.1141 -36.1141 -36.1139 -36.1139 -35.8339 -35.8339 -35.8314 -35.8314 -35.8308 -35.8308 -35.8284 -35.8284 -35.8261 -35.8261 -35.8236 -35.8236 -35.8229 -35.8229 -35.8204 -35.8204 -20.8922 -20.8922 -7.6764 -7.6764 -5.7744 -5.7744 -5.6981 -5.6981 -2.0704 -2.0704 -1.4430 -1.4430 -0.2147 -0.2147 2.4891 2.4891 3.0389 3.0389 3.6033 3.6033 4.3613 4.3613 4.4243 4.4243 4.7699 4.7699 5.0511 5.0511 5.1151 5.1151 7.4924 7.4924 8.1765 8.1765 8.6377 8.6377 9.9947 9.9947 10.4285 10.4285 10.5519 10.5519 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 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 = 0.3333-0.5000 0.1766 ( 9686 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1164 -36.1164 -36.1163 -36.1163 -36.1141 -36.1141 -36.1139 -36.1139 -35.8339 -35.8339 -35.8314 -35.8314 -35.8308 -35.8308 -35.8284 -35.8284 -35.8261 -35.8261 -35.8236 -35.8236 -35.8228 -35.8228 -35.8204 -35.8204 -20.8922 -20.8922 -7.6765 -7.6765 -5.7747 -5.7747 -5.6989 -5.6989 -2.0592 -2.0592 -1.4218 -1.4218 -0.2803 -0.2803 2.7399 2.7399 3.0399 3.0399 3.3290 3.3290 3.9788 3.9788 4.6741 4.6741 4.9160 4.9160 5.1682 5.1682 5.1986 5.1986 7.2107 7.2107 8.2534 8.2534 8.7401 8.7401 9.0574 9.0574 10.2117 10.2117 10.6535 10.6535 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 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 =-0.5000-0.5000 0.0000 ( 9712 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1165 -36.1165 -36.1163 -36.1163 -36.1142 -36.1142 -36.1140 -36.1140 -35.8344 -35.8344 -35.8319 -35.8319 -35.8313 -35.8313 -35.8289 -35.8289 -35.8257 -35.8257 -35.8232 -35.8232 -35.8223 -35.8223 -35.8200 -35.8200 -20.8896 -20.8896 -7.6809 -7.6809 -5.7573 -5.7573 -5.7164 -5.7164 -2.1477 -2.1477 -1.3092 -1.3092 -0.0718 -0.0718 2.6671 2.6671 2.7221 2.7221 3.8772 3.8772 3.9373 3.9373 3.9768 3.9768 4.5161 4.5161 5.0704 5.0704 5.1537 5.1537 7.1128 7.1128 8.4684 8.4684 8.6722 8.6722 9.7352 9.7352 9.7360 9.7360 11.1698 11.1699 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 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 =-0.5000-0.5000 0.1766 ( 9692 PWs) bands (ev): -69.1747 -69.1747 -69.1747 -69.1747 -69.1741 -69.1741 -69.1741 -69.1741 -36.1165 -36.1165 -36.1163 -36.1163 -36.1142 -36.1142 -36.1139 -36.1139 -35.8344 -35.8344 -35.8319 -35.8319 -35.8312 -35.8312 -35.8289 -35.8289 -35.8257 -35.8257 -35.8232 -35.8232 -35.8223 -35.8223 -35.8199 -35.8199 -20.8896 -20.8896 -7.6810 -7.6810 -5.7571 -5.7571 -5.7175 -5.7175 -2.1402 -2.1402 -1.2902 -1.2902 -0.1112 -0.1112 2.6171 2.6171 2.6460 2.6460 4.0004 4.0004 4.0472 4.0472 4.2333 4.2333 4.2761 4.2761 5.1506 5.1506 5.1683 5.1683 6.7857 6.7857 8.0943 8.0943 8.9633 8.9633 8.9996 8.9996 10.2934 10.2934 11.0132 11.0132 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 the Fermi energy is 6.9410 ev ! total energy = -605.26045054 Ry Harris-Foulkes estimate = -605.26045054 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -455.37558425 Ry hartree contribution = 230.56606131 Ry xc contribution = -110.65014510 Ry ewald contribution = -269.80062963 Ry smearing contrib. (-TS) = -0.00015287 Ry convergence has been achieved in 9 iterations Writing output data file BaMg4Ge3.save init_run : 1.77s CPU 1.90s WALL ( 1 calls) electrons : 53.26s CPU 54.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 45.27s CPU 45.82s WALL ( 10 calls) sum_band : 7.14s CPU 7.56s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.74s CPU 1.21s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 420 calls) cegterg : 43.88s CPU 44.35s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.39s WALL ( 200 calls) addusdens : 0.63s CPU 1.00s WALL ( 10 calls) Called by *egterg: h_psi : 29.22s CPU 29.51s WALL ( 944 calls) s_psi : 1.29s CPU 1.25s WALL ( 944 calls) g_psi : 0.08s CPU 0.08s WALL ( 724 calls) cdiaghg : 8.40s CPU 8.46s WALL ( 904 calls) cegterg:over : 1.93s CPU 1.99s WALL ( 724 calls) cegterg:upda : 1.68s CPU 1.74s WALL ( 724 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 200 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 904 calls) cdiaghg:inve : 0.35s CPU 0.33s WALL ( 904 calls) cdiaghg:para : 0.63s CPU 0.57s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 26.18s CPU 26.49s WALL ( 944 calls) h_psi:vnl : 2.86s CPU 2.89s WALL ( 944 calls) add_vuspsi : 1.34s CPU 1.34s WALL ( 944 calls) General routines calbec : 2.08s CPU 2.10s WALL ( 1144 calls) fft : 0.16s CPU 0.17s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 29.16s CPU 29.52s WALL ( 187900 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 9.56s CPU 9.68s WALL ( 188284 calls) PWSCF : 0m58.76s CPU 1m 2.47s WALL This run was terminated on: 14:18: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=