Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:34 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 31 8 3367 1599 232 Max 52 32 9 3375 1628 243 Sum 3691 2263 629 242681 116083 17089 bravais-lattice index = 14 lattice parameter (alat) = 8.3526 a.u. unit-cell volume = 1895.5699 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 8.352589 celldm(2)= 1.723982 celldm(3)= 1.886878 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 1.723982 0.000000 ) a(3) = ( 0.000000 0.000000 1.886878 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.580052 -0.000000 ) b(3) = ( 0.000000 0.000000 0.529976 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Ca 10.00 40.07800 Ca( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8619910 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9434389 ) 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 ) ( -0.8619910 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9434389 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8619910 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9434389 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8619910 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9434389 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1766587), wk = 0.0370370 k( 3) = ( 0.0000000 0.1933508 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1933508 0.1766587), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1766587), wk = 0.0740741 k( 7) = ( 0.1666667 0.1933508 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1933508 0.1766587), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1766587), wk = 0.0740741 k( 11) = ( 0.3333333 0.1933508 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1933508 0.1766587), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1766587), wk = 0.0370370 k( 15) = ( -0.5000000 0.1933508 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1933508 0.1766587), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 242681 G-vectors FFT dimensions: ( 54, 96, 100) Smooth grid: 116083 G-vectors FFT dimensions: ( 45, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 420, 116) NL pseudopotentials 0.79 Mb ( 210, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3369) G-vector shells 0.01 Mb ( 1710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 420, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.97408, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 7.4 total cpu time spent up to now is 32.8 secs total energy = -854.74559946 Ry Harris-Foulkes estimate = -854.90313294 Ry estimated scf accuracy < 0.30578175 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.8 total cpu time spent up to now is 43.7 secs total energy = -854.80475910 Ry Harris-Foulkes estimate = -854.84716771 Ry estimated scf accuracy < 0.07512171 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 6.1 total cpu time spent up to now is 55.3 secs total energy = -854.82476926 Ry Harris-Foulkes estimate = -854.82678824 Ry estimated scf accuracy < 0.00491766 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 9.1 total cpu time spent up to now is 72.1 secs total energy = -854.82618648 Ry Harris-Foulkes estimate = -854.82715409 Ry estimated scf accuracy < 0.00225420 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 3.9 total cpu time spent up to now is 81.6 secs total energy = -854.82663921 Ry Harris-Foulkes estimate = -854.82664229 Ry estimated scf accuracy < 0.00001894 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 5.1 total cpu time spent up to now is 96.4 secs total energy = -854.82666552 Ry Harris-Foulkes estimate = -854.82666854 Ry estimated scf accuracy < 0.00000536 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-09, avg # of iterations = 4.6 total cpu time spent up to now is 107.6 secs total energy = -854.82666690 Ry Harris-Foulkes estimate = -854.82666698 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 3.5 total cpu time spent up to now is 117.6 secs total energy = -854.82666694 Ry Harris-Foulkes estimate = -854.82666699 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.5 total cpu time spent up to now is 128.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14461 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9571 -68.9571 -68.9571 -68.9571 -35.8998 -35.8998 -35.8997 -35.8997 -35.8961 -35.8961 -35.8961 -35.8961 -35.6165 -35.6165 -35.6165 -35.6165 -35.6110 -35.6110 -35.6109 -35.6109 -35.6072 -35.6072 -35.6072 -35.6072 -35.6056 -35.6056 -35.6056 -35.6056 -34.2962 -34.2962 -34.2922 -34.2922 -34.2874 -34.2874 -34.2836 -34.2836 -15.6005 -15.6005 -15.5881 -15.5881 -15.5711 -15.5711 -15.5502 -15.5502 -15.2468 -15.2468 -15.2361 -15.2361 -15.2170 -15.2170 -15.1908 -15.1908 -15.1870 -15.1870 -15.1623 -15.1623 -15.1618 -15.1618 -15.1490 -15.1490 -2.2125 -2.2125 -1.1339 -1.1339 -1.0328 -1.0328 -1.0268 -1.0268 2.6449 2.6449 3.0607 3.0607 3.7113 3.7113 4.4220 4.4220 4.7202 4.7202 5.8986 5.8986 6.0790 6.0790 6.0811 6.0811 6.2053 6.2053 6.7306 6.7306 6.9987 6.9987 7.0949 7.0949 7.1212 7.1212 7.3154 7.3154 7.8755 7.8755 8.2257 8.2257 8.6346 8.6346 8.6355 8.6355 8.9579 8.9579 9.0085 9.0085 9.1060 9.1060 9.4758 9.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7232 0.7232 0.2744 0.2744 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 0.1767 ( 14546 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9571 -68.9571 -68.9571 -68.9571 -35.8998 -35.8998 -35.8998 -35.8998 -35.8962 -35.8962 -35.8962 -35.8962 -35.6166 -35.6166 -35.6165 -35.6165 -35.6110 -35.6110 -35.6110 -35.6110 -35.6073 -35.6073 -35.6073 -35.6073 -35.6057 -35.6057 -35.6056 -35.6056 -34.2954 -34.2954 -34.2936 -34.2936 -34.2861 -34.2861 -34.2844 -34.2844 -15.5983 -15.5983 -15.5925 -15.5925 -15.5644 -15.5644 -15.5545 -15.5545 -15.2444 -15.2444 -15.2391 -15.2391 -15.2118 -15.2118 -15.2007 -15.2007 -15.1788 -15.1788 -15.1699 -15.1699 -15.1556 -15.1556 -15.1509 -15.1509 -2.0366 -2.0366 -1.5806 -1.5806 -0.9662 -0.9662 -0.8885 -0.8885 2.8061 2.8061 3.5209 3.5209 3.7432 3.7432 4.1095 4.1095 4.9730 4.9730 5.3306 5.3306 5.7920 5.7920 5.9443 5.9443 6.0452 6.0452 6.2573 6.2573 6.5862 6.5862 6.7178 6.7178 7.3818 7.3818 7.9351 7.9351 8.4366 8.4366 8.6501 8.6501 8.9535 8.9535 9.0881 9.0881 9.1136 9.1136 9.1386 9.1386 9.2119 9.2119 9.3761 9.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1934-0.0000 ( 14473 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9571 -68.9571 -68.9571 -68.9571 -35.8997 -35.8997 -35.8997 -35.8997 -35.8961 -35.8961 -35.8961 -35.8961 -35.6165 -35.6165 -35.6165 -35.6165 -35.6110 -35.6110 -35.6110 -35.6110 -35.6072 -35.6072 -35.6072 -35.6072 -35.6056 -35.6056 -35.6056 -35.6056 -34.2952 -34.2952 -34.2932 -34.2932 -34.2865 -34.2865 -34.2846 -34.2846 -15.5972 -15.5972 -15.5910 -15.5910 -15.5654 -15.5654 -15.5551 -15.5551 -15.2426 -15.2426 -15.2375 -15.2375 -15.2088 -15.2088 -15.1954 -15.1954 -15.1836 -15.1836 -15.1712 -15.1712 -15.1596 -15.1596 -15.1537 -15.1537 -2.0013 -2.0013 -1.4857 -1.4857 -1.0105 -1.0105 -1.0011 -1.0011 2.7535 2.7535 2.7741 2.7741 3.8374 3.8374 5.0002 5.0002 5.6039 5.6039 5.6135 5.6135 5.8687 5.8687 5.8864 5.8864 6.2920 6.2920 6.4613 6.4613 6.5100 6.5100 6.8497 6.8497 7.3532 7.3532 7.3918 7.3918 7.8303 7.8303 7.8678 7.8678 8.6065 8.6065 8.7333 8.7333 8.8051 8.8051 9.0362 9.0362 9.1105 9.1105 9.4581 9.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1934 0.1767 ( 14496 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9571 -68.9571 -68.9571 -68.9571 -35.8998 -35.8998 -35.8997 -35.8997 -35.8961 -35.8961 -35.8961 -35.8961 -35.6165 -35.6165 -35.6165 -35.6165 -35.6110 -35.6110 -35.6110 -35.6110 -35.6072 -35.6072 -35.6072 -35.6072 -35.6056 -35.6056 -35.6056 -35.6056 -34.2947 -34.2947 -34.2937 -34.2937 -34.2860 -34.2860 -34.2850 -34.2850 -15.5956 -15.5956 -15.5925 -15.5925 -15.5629 -15.5629 -15.5577 -15.5577 -15.2410 -15.2410 -15.2384 -15.2384 -15.2062 -15.2062 -15.1997 -15.1997 -15.1803 -15.1803 -15.1745 -15.1745 -15.1576 -15.1576 -15.1549 -15.1549 -1.8475 -1.8475 -1.5225 -1.5225 -1.2000 -1.2000 -1.0386 -1.0386 3.0069 3.0069 3.3246 3.3246 3.8049 3.8049 4.6763 4.6763 4.8319 4.8319 5.3882 5.3882 5.9080 5.9080 5.9244 5.9244 6.0217 6.0217 6.3083 6.3083 6.4684 6.4684 6.6642 6.6642 7.5330 7.5330 7.6774 7.6774 8.2647 8.2647 8.3345 8.3345 8.6206 8.6206 8.7873 8.7873 8.9633 8.9633 9.1558 9.1558 9.2994 9.2994 9.5303 9.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 14511 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9572 -68.9572 -68.9572 -68.9572 -35.8995 -35.8995 -35.8995 -35.8995 -35.8964 -35.8964 -35.8964 -35.8964 -35.6163 -35.6163 -35.6163 -35.6163 -35.6116 -35.6116 -35.6116 -35.6116 -35.6070 -35.6070 -35.6069 -35.6069 -35.6057 -35.6057 -35.6057 -35.6057 -34.2954 -34.2954 -34.2914 -34.2914 -34.2877 -34.2877 -34.2840 -34.2840 -15.5996 -15.5996 -15.5872 -15.5872 -15.5740 -15.5740 -15.5545 -15.5545 -15.2449 -15.2449 -15.2383 -15.2383 -15.2156 -15.2156 -15.2009 -15.2009 -15.1832 -15.1832 -15.1699 -15.1699 -15.1606 -15.1606 -15.1518 -15.1518 -2.0454 -2.0454 -1.0460 -1.0460 -0.9583 -0.9583 -0.9565 -0.9565 2.7428 2.7428 3.2562 3.2562 3.8556 3.8556 4.5495 4.5495 4.6618 4.6618 4.7035 4.7035 5.3320 5.3320 5.5990 5.5990 5.6056 5.6056 6.1783 6.1783 6.5611 6.5611 6.8400 6.8400 7.3742 7.3742 8.1053 8.1053 8.2408 8.2408 8.3636 8.3636 8.4995 8.4995 8.8031 8.8031 9.1623 9.1623 9.5451 9.5452 9.5873 9.5874 9.7701 9.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.1667-0.0000 0.1767 ( 14514 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9572 -68.9572 -68.9572 -68.9572 -35.8995 -35.8995 -35.8995 -35.8995 -35.8964 -35.8964 -35.8964 -35.8964 -35.6163 -35.6163 -35.6163 -35.6163 -35.6116 -35.6116 -35.6116 -35.6116 -35.6070 -35.6070 -35.6070 -35.6070 -35.6057 -35.6057 -35.6056 -35.6056 -34.2946 -34.2946 -34.2928 -34.2928 -34.2864 -34.2864 -34.2847 -34.2847 -15.5974 -15.5974 -15.5919 -15.5919 -15.5676 -15.5676 -15.5585 -15.5585 -15.2431 -15.2431 -15.2397 -15.2397 -15.2130 -15.2130 -15.2052 -15.2052 -15.1809 -15.1809 -15.1718 -15.1718 -15.1585 -15.1585 -15.1530 -15.1530 -1.8788 -1.8788 -1.4523 -1.4523 -0.9027 -0.9027 -0.8330 -0.8330 2.9451 2.9451 3.6500 3.6500 3.8540 3.8540 4.0809 4.0809 4.6912 4.6912 4.9455 4.9455 5.1076 5.1076 5.3644 5.3644 5.7593 5.7593 5.8852 5.8852 6.2427 6.2427 6.4879 6.4879 7.9081 7.9081 8.3282 8.3282 8.3361 8.3361 8.3504 8.3504 8.7197 8.7197 9.1347 9.1347 9.1572 9.1572 9.2485 9.2485 9.4896 9.4896 9.7170 9.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.1667 0.1934-0.0000 ( 14494 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9572 -68.9572 -68.9572 -68.9572 -35.8995 -35.8995 -35.8995 -35.8995 -35.8964 -35.8964 -35.8964 -35.8964 -35.6163 -35.6163 -35.6162 -35.6162 -35.6116 -35.6116 -35.6116 -35.6116 -35.6070 -35.6070 -35.6069 -35.6069 -35.6057 -35.6057 -35.6056 -35.6056 -34.2944 -34.2944 -34.2924 -34.2924 -34.2868 -34.2868 -34.2849 -34.2849 -15.5962 -15.5962 -15.5901 -15.5901 -15.5688 -15.5688 -15.5591 -15.5591 -15.2410 -15.2410 -15.2378 -15.2378 -15.2103 -15.2103 -15.2026 -15.2026 -15.1817 -15.1817 -15.1725 -15.1725 -15.1636 -15.1636 -15.1572 -15.1572 -1.8479 -1.8479 -1.3712 -1.3712 -0.9384 -0.9384 -0.9282 -0.9282 2.8647 2.8647 2.9630 2.9630 3.9316 3.9316 4.7424 4.7424 4.8957 4.8957 5.1285 5.1285 5.5300 5.5300 5.6519 5.6519 5.7280 5.7280 5.8854 5.8854 6.3039 6.3039 6.3522 6.3522 7.5252 7.5252 7.9447 7.9447 8.0067 8.0067 8.1821 8.1821 8.6787 8.6787 8.7738 8.7738 9.1591 9.1591 9.2125 9.2125 9.5479 9.5479 9.6543 9.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.1667 0.1934 0.1767 ( 14487 PWs) bands (ev): -68.9578 -68.9578 -68.9578 -68.9578 -68.9572 -68.9572 -68.9572 -68.9572 -35.8995 -35.8995 -35.8995 -35.8995 -35.8964 -35.8964 -35.8964 -35.8964 -35.6163 -35.6163 -35.6162 -35.6162 -35.6116 -35.6116 -35.6116 -35.6116 -35.6070 -35.6070 -35.6069 -35.6069 -35.6057 -35.6057 -35.6056 -35.6056 -34.2939 -34.2939 -34.2930 -34.2930 -34.2863 -34.2863 -34.2854 -34.2854 -15.5947 -15.5947 -15.5917 -15.5917 -15.5663 -15.5663 -15.5615 -15.5615 -15.2400 -15.2400 -15.2383 -15.2383 -15.2088 -15.2088 -15.2045 -15.2045 -15.1809 -15.1809 -15.1747 -15.1747 -15.1617 -15.1617 -15.1579 -15.1579 -1.7037 -1.7037 -1.4044 -1.4044 -1.1048 -1.1048 -0.9630 -0.9630 3.1130 3.1130 3.4011 3.4011 3.8018 3.8018 4.4027 4.4027 4.9667 4.9667 5.0453 5.0453 5.1152 5.1152 5.5862 5.5862 5.7442 5.7442 5.9748 5.9748 6.0213 6.0213 6.3158 6.3158 7.7610 7.7610 7.9893 7.9893 8.1684 8.1684 8.3714 8.3714 8.5808 8.5808 8.9695 8.9695 9.1475 9.1475 9.2818 9.2818 9.6025 9.6026 9.6691 9.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 14518 PWs) bands (ev): -68.9577 -68.9577 -68.9577 -68.9577 -68.9573 -68.9573 -68.9573 -68.9573 -35.8989 -35.8989 -35.8989 -35.8989 -35.8971 -35.8971 -35.8971 -35.8971 -35.6155 -35.6155 -35.6155 -35.6155 -35.6129 -35.6129 -35.6129 -35.6129 -35.6065 -35.6065 -35.6065 -35.6065 -35.6058 -35.6058 -35.6058 -35.6058 -34.2933 -34.2933 -34.2894 -34.2894 -34.2889 -34.2889 -34.2851 -34.2851 -15.5964 -15.5964 -15.5839 -15.5839 -15.5817 -15.5817 -15.5652 -15.5652 -15.2413 -15.2413 -15.2389 -15.2389 -15.2174 -15.2174 -15.2116 -15.2116 -15.1864 -15.1864 -15.1795 -15.1795 -15.1613 -15.1613 -15.1562 -15.1562 -1.5996 -1.5996 -0.8670 -0.8670 -0.8474 -0.8474 -0.8022 -0.8022 2.9201 2.9201 3.4909 3.4909 3.8212 3.8212 3.8714 3.8714 4.0912 4.0912 4.2734 4.2734 5.0942 5.0942 5.1202 5.1202 5.1602 5.1602 5.5456 5.5456 6.0316 6.0316 6.3392 6.3392 7.2044 7.2044 8.0155 8.0155 8.2287 8.2287 8.5045 8.5045 8.8696 8.8696 8.9042 8.9042 9.1478 9.1478 9.3397 9.3397 9.6635 9.6635 9.8073 9.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 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 = 0.3333-0.0000 0.1767 ( 14511 PWs) bands (ev): -68.9577 -68.9577 -68.9577 -68.9577 -68.9573 -68.9573 -68.9573 -68.9573 -35.8989 -35.8989 -35.8989 -35.8989 -35.8971 -35.8971 -35.8971 -35.8971 -35.6155 -35.6155 -35.6155 -35.6155 -35.6129 -35.6129 -35.6129 -35.6129 -35.6065 -35.6065 -35.6064 -35.6064 -35.6058 -35.6058 -35.6058 -35.6058 -34.2927 -34.2927 -34.2912 -34.2912 -34.2871 -34.2871 -34.2857 -34.2857 -15.5947 -15.5947 -15.5899 -15.5899 -15.5748 -15.5748 -15.5680 -15.5680 -15.2401 -15.2401 -15.2386 -15.2386 -15.2186 -15.2186 -15.2134 -15.2134 -15.1858 -15.1858 -15.1780 -15.1780 -15.1610 -15.1610 -15.1567 -15.1567 -1.4668 -1.4668 -1.1477 -1.1477 -0.7774 -0.7774 -0.7546 -0.7546 2.9452 2.9452 3.2949 3.2949 3.7422 3.7422 4.0279 4.0279 4.3026 4.3026 4.4301 4.4301 4.7292 4.7292 5.2157 5.2157 5.4681 5.4681 5.7675 5.7675 6.0073 6.0073 6.0825 6.0825 7.2801 7.2801 7.7575 7.7575 8.0374 8.0374 8.2574 8.2574 8.6385 8.6385 8.9524 8.9524 9.0038 9.0038 9.1652 9.1652 9.9263 9.9263 10.0078 10.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.3333 0.1934-0.0000 ( 14518 PWs) bands (ev): -68.9577 -68.9577 -68.9577 -68.9577 -68.9573 -68.9573 -68.9573 -68.9573 -35.8989 -35.8989 -35.8989 -35.8989 -35.8971 -35.8971 -35.8971 -35.8971 -35.6155 -35.6155 -35.6155 -35.6155 -35.6129 -35.6129 -35.6129 -35.6129 -35.6065 -35.6065 -35.6064 -35.6064 -35.6058 -35.6058 -35.6058 -35.6058 -34.2923 -34.2923 -34.2904 -34.2904 -34.2879 -34.2879 -34.2861 -34.2861 -15.5930 -15.5930 -15.5868 -15.5868 -15.5772 -15.5772 -15.5690 -15.5690 -15.2375 -15.2375 -15.2356 -15.2356 -15.2174 -15.2174 -15.2134 -15.2134 -15.1826 -15.1826 -15.1753 -15.1753 -15.1690 -15.1690 -15.1631 -15.1631 -1.4447 -1.4447 -1.0855 -1.0855 -0.8384 -0.8384 -0.7940 -0.7940 3.0631 3.0631 3.3680 3.3680 3.6910 3.6910 3.7696 3.7696 4.0483 4.0483 4.5772 4.5772 4.9945 4.9945 5.3373 5.3373 5.4175 5.4175 5.6608 5.6608 5.8574 5.8574 6.1533 6.1533 7.6115 7.6115 8.1106 8.1106 8.1465 8.1465 8.3460 8.3460 8.4311 8.4311 8.6914 8.6914 8.9037 8.9037 9.0298 9.0298 9.9838 9.9839 10.1267 10.1268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.3333 0.1934 0.1767 ( 14505 PWs) bands (ev): -68.9577 -68.9577 -68.9577 -68.9577 -68.9573 -68.9573 -68.9573 -68.9573 -35.8989 -35.8989 -35.8989 -35.8989 -35.8971 -35.8971 -35.8971 -35.8971 -35.6155 -35.6155 -35.6155 -35.6155 -35.6129 -35.6129 -35.6129 -35.6129 -35.6065 -35.6065 -35.6064 -35.6064 -35.6058 -35.6058 -35.6058 -35.6058 -34.2919 -34.2919 -34.2910 -34.2910 -34.2873 -34.2873 -34.2864 -34.2864 -15.5918 -15.5918 -15.5889 -15.5889 -15.5747 -15.5747 -15.5708 -15.5708 -15.2371 -15.2371 -15.2361 -15.2361 -15.2169 -15.2169 -15.2137 -15.2137 -15.1829 -15.1829 -15.1764 -15.1764 -15.1674 -15.1674 -15.1631 -15.1631 -1.3346 -1.3346 -1.1168 -1.1168 -0.9117 -0.9117 -0.8280 -0.8280 3.0386 3.0386 3.3252 3.3252 3.4372 3.4372 3.6914 3.6914 4.4414 4.4414 4.9667 4.9667 5.0031 5.0031 5.3093 5.3093 5.4751 5.4751 5.8263 5.8263 5.8795 5.8795 6.1468 6.1468 7.3362 7.3362 7.7900 7.7900 7.8812 7.8812 8.0766 8.0766 8.3114 8.3114 8.6544 8.6544 8.8899 8.8899 9.0607 9.0607 9.6402 9.6402 10.0703 10.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 14508 PWs) bands (ev): -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -35.8981 -35.8981 -35.8981 -35.8981 -35.8980 -35.8980 -35.8980 -35.8980 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -34.2908 -34.2908 -34.2908 -34.2908 -34.2871 -34.2871 -34.2871 -34.2871 -15.5903 -15.5903 -15.5903 -15.5903 -15.5765 -15.5765 -15.5765 -15.5765 -15.2383 -15.2383 -15.2383 -15.2383 -15.2187 -15.2187 -15.2187 -15.2187 -15.1862 -15.1862 -15.1862 -15.1862 -15.1596 -15.1596 -15.1596 -15.1596 -1.0864 -1.0864 -1.0864 -1.0864 -0.7240 -0.7240 -0.7240 -0.7240 3.1770 3.1770 3.1770 3.1770 3.3058 3.3058 3.3058 3.3058 4.6391 4.6391 4.6391 4.6391 4.7791 4.7791 4.7791 4.7791 5.4636 5.4636 5.4636 5.4636 5.7195 5.7195 5.7195 5.7195 7.3319 7.3319 7.3319 7.3319 8.4872 8.4872 8.4872 8.4872 8.9139 8.9139 8.9139 8.9139 9.0790 9.0790 9.0790 9.0790 9.7662 9.7662 9.7662 9.7662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 =-0.5000 0.0000 0.1767 ( 14496 PWs) bands (ev): -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -35.8980 -35.8980 -35.8980 -35.8980 -35.8980 -35.8980 -35.8980 -35.8980 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -34.2908 -34.2908 -34.2908 -34.2908 -34.2871 -34.2871 -34.2871 -34.2871 -15.5902 -15.5902 -15.5902 -15.5902 -15.5767 -15.5767 -15.5767 -15.5767 -15.2373 -15.2373 -15.2367 -15.2367 -15.2219 -15.2219 -15.2206 -15.2206 -15.1851 -15.1851 -15.1842 -15.1842 -15.1600 -15.1600 -15.1596 -15.1596 -1.0495 -1.0495 -1.0494 -1.0494 -0.7575 -0.7575 -0.7574 -0.7574 2.7278 2.7278 2.7286 2.7286 3.7825 3.7825 3.7902 3.7902 4.5094 4.5094 4.5539 4.5539 4.9990 4.9990 5.0467 5.0467 5.5475 5.5475 5.5527 5.5527 5.7978 5.7978 5.8000 5.8000 7.2183 7.2183 7.2221 7.2221 8.1708 8.1708 8.1760 8.1760 8.5674 8.5674 8.5696 8.5696 8.8789 8.8789 8.8799 8.8799 10.1737 10.1738 10.1807 10.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1934 0.0000 ( 14566 PWs) bands (ev): -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -35.8981 -35.8981 -35.8981 -35.8981 -35.8981 -35.8981 -35.8981 -35.8981 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6061 -35.6061 -35.6061 -35.6061 -35.6060 -35.6060 -35.6060 -35.6060 -34.2899 -34.2899 -34.2899 -34.2899 -34.2880 -34.2880 -34.2880 -34.2880 -15.5865 -15.5865 -15.5865 -15.5865 -15.5797 -15.5797 -15.5797 -15.5797 -15.2326 -15.2326 -15.2326 -15.2326 -15.2227 -15.2227 -15.2227 -15.2227 -15.1808 -15.1808 -15.1808 -15.1808 -15.1674 -15.1674 -15.1674 -15.1674 -1.0012 -1.0012 -1.0012 -1.0012 -0.8203 -0.8203 -0.8203 -0.8203 3.2084 3.2084 3.2084 3.2084 3.3189 3.3189 3.3189 3.3189 4.4612 4.4612 4.4612 4.4612 4.7942 4.7942 4.7942 4.7942 5.4215 5.4215 5.4215 5.4215 5.9424 5.9424 5.9424 5.9424 7.8234 7.8234 7.8234 7.8234 8.1977 8.1977 8.1977 8.1977 8.7381 8.7381 8.7381 8.7381 8.8881 8.8881 8.8881 8.8881 10.0582 10.0582 10.0582 10.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 =-0.5000 0.1934 0.1767 ( 14512 PWs) bands (ev): -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -68.9575 -35.8981 -35.8981 -35.8981 -35.8981 -35.8980 -35.8980 -35.8980 -35.8980 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6143 -35.6061 -35.6061 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -35.6060 -34.2899 -34.2899 -34.2899 -34.2899 -34.2880 -34.2880 -34.2880 -34.2880 -15.5866 -15.5866 -15.5866 -15.5866 -15.5798 -15.5798 -15.5797 -15.5797 -15.2333 -15.2333 -15.2331 -15.2331 -15.2223 -15.2223 -15.2220 -15.2220 -15.1813 -15.1813 -15.1810 -15.1810 -15.1670 -15.1670 -15.1668 -15.1668 -0.9781 -0.9781 -0.9781 -0.9781 -0.8316 -0.8316 -0.8316 -0.8316 2.8481 2.8481 2.8484 2.8484 3.3308 3.3308 3.3328 3.3328 4.8261 4.8261 4.8497 4.8497 5.1926 5.1926 5.2155 5.2155 5.5784 5.5784 5.5883 5.5883 5.8942 5.8942 5.9074 5.9074 7.3890 7.3890 7.3920 7.3920 7.9320 7.9320 7.9344 7.9344 8.1595 8.1595 8.1626 8.1626 8.8055 8.8055 8.8123 8.8123 9.8889 9.8889 9.8918 9.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 7.1079 ev ! total energy = -854.82666696 Ry Harris-Foulkes estimate = -854.82666696 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -560.38758611 Ry hartree contribution = 287.98032986 Ry xc contribution = -145.59232667 Ry ewald contribution = -436.82703946 Ry smearing contrib. (-TS) = -0.00004459 Ry convergence has been achieved in 9 iterations Writing output data file CaMgGe.save init_run : 3.60s CPU 3.74s WALL ( 1 calls) electrons : 120.66s CPU 121.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.15s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 107.12s CPU 108.07s WALL ( 10 calls) sum_band : 12.51s CPU 12.64s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.09s WALL ( 10 calls) newd : 0.88s CPU 0.90s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 336 calls) cegterg : 105.19s CPU 106.04s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.94s WALL ( 160 calls) addusdens : 0.62s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 60.66s CPU 61.36s WALL ( 1099 calls) s_psi : 3.40s CPU 3.35s WALL ( 1099 calls) g_psi : 0.09s CPU 0.09s WALL ( 923 calls) cdiaghg : 32.42s CPU 32.53s WALL ( 1067 calls) cegterg:over : 4.43s CPU 4.43s WALL ( 923 calls) cegterg:upda : 3.62s CPU 3.61s WALL ( 923 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 160 calls) cdiaghg:chol : 1.40s CPU 1.42s WALL ( 1067 calls) cdiaghg:inve : 1.09s CPU 1.08s WALL ( 1067 calls) cdiaghg:para : 2.21s CPU 2.31s WALL ( 2134 calls) Called by h_psi: h_psi:vloc : 53.59s CPU 54.38s WALL ( 1099 calls) h_psi:vnl : 6.89s CPU 6.83s WALL ( 1099 calls) add_vuspsi : 3.30s CPU 3.30s WALL ( 1099 calls) General routines calbec : 4.77s CPU 4.70s WALL ( 1259 calls) fft : 0.23s CPU 0.26s WALL ( 304 calls) ffts : 0.06s CPU 0.04s WALL ( 80 calls) fftw : 60.31s CPU 60.88s WALL ( 252428 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 34.59s CPU 34.95s WALL ( 252812 calls) PWSCF : 2m11.33s CPU 2m16.29s WALL This run was terminated on: 5:48:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=