Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:13:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 154 95 26 5105 2435 362 Max 156 96 27 5109 2451 365 Sum 4957 3049 847 163417 78207 11655 bravais-lattice index = 14 lattice parameter (alat) = 13.6707 a.u. unit-cell volume = 1276.9224 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.670654 celldm(2)= 1.000000 celldm(3)= 0.577120 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.577120 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.732742 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Mg read from file: /home/autes/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) Mg 10.00 24.30500 Mg( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion 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 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 i 4 S6^5 5 S6 6 -E -1 -C3 -2 -C3^2 -3 -i -4 -S6^5 -5 -S6 -6 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2887904), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5775807), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8663711), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2887904), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 0.5775807), wk = 0.0625000 k( 8) = ( 0.0000000 0.2886751 -0.8663711), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2887904), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5775807), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8663711), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2887904), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330127 0.5775807), wk = 0.0625000 k( 16) = ( 0.2500000 0.4330127 -0.8663711), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2886751 0.2887904), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2886751 0.5775807), wk = 0.0625000 k( 19) = ( -0.2500000 -0.4330127 0.2887904), wk = 0.0625000 k( 20) = ( -0.2500000 -0.4330127 0.5775807), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0625000 k( 18) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0625000 k( 20) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0625000 Dense grid: 163417 G-vectors FFT dimensions: ( 90, 90, 50) Smooth grid: 78207 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 620, 82) NL pseudopotentials 0.53 Mb ( 310, 112) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5106) G-vector shells 0.02 Mb ( 2093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.10 Mb ( 620, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.28 Mb ( 112, 2, 82) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 67.99306, renormalised to 68.00000 Starting wfc are 76 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 6.4 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 1.9 total cpu time spent up to now is 24.9 secs total energy = -783.85794337 Ry Harris-Foulkes estimate = -783.96932479 Ry estimated scf accuracy < 0.29374750 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.7 total cpu time spent up to now is 36.7 secs total energy = -783.89196758 Ry Harris-Foulkes estimate = -783.89586782 Ry estimated scf accuracy < 0.02559302 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 3.8 total cpu time spent up to now is 45.1 secs total energy = -783.89105466 Ry Harris-Foulkes estimate = -783.89302437 Ry estimated scf accuracy < 0.00938705 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.5 total cpu time spent up to now is 52.7 secs total energy = -783.89144241 Ry Harris-Foulkes estimate = -783.89152647 Ry estimated scf accuracy < 0.00031210 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 5.1 total cpu time spent up to now is 62.7 secs total energy = -783.89151224 Ry Harris-Foulkes estimate = -783.89151222 Ry estimated scf accuracy < 0.00000345 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs total energy = -783.89151411 Ry Harris-Foulkes estimate = -783.89151337 Ry estimated scf accuracy < 0.00000121 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 80.6 secs total energy = -783.89151444 Ry Harris-Foulkes estimate = -783.89151421 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.4 total cpu time spent up to now is 88.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9799 PWs) bands (ev): -71.0825 -71.0825 -71.0813 -71.0813 -71.0813 -71.0813 -71.0810 -71.0810 -71.0810 -71.0810 -71.0805 -71.0805 -38.0252 -38.0252 -38.0231 -38.0231 -38.0230 -38.0230 -38.0217 -38.0217 -38.0216 -38.0216 -38.0153 -38.0153 -37.7427 -37.7427 -37.7424 -37.7424 -37.7408 -37.7408 -37.7379 -37.7379 -37.7374 -37.7374 -37.7355 -37.7355 -37.7310 -37.7310 -37.7297 -37.7297 -37.7287 -37.7287 -37.7263 -37.7263 -37.7235 -37.7235 -37.7227 -37.7227 -4.5865 -4.5865 -3.4011 -3.4011 0.7075 0.7075 0.7493 0.7493 1.9097 1.9097 1.9448 1.9448 2.5753 2.5753 3.9729 3.9729 5.2036 5.2036 6.1332 6.1332 6.4612 6.4612 6.5475 6.5475 7.2380 7.2380 8.7720 8.7720 8.7982 8.7983 9.0785 9.0785 9.0786 9.0786 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 0.9991 0.9991 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 0.2888 ( 9751 PWs) bands (ev): -71.0824 -71.0824 -71.0813 -71.0813 -71.0813 -71.0813 -71.0810 -71.0810 -71.0810 -71.0810 -71.0807 -71.0807 -38.0246 -38.0246 -38.0230 -38.0230 -38.0229 -38.0229 -38.0218 -38.0218 -38.0217 -38.0217 -38.0160 -38.0160 -37.7427 -37.7427 -37.7426 -37.7426 -37.7404 -37.7404 -37.7379 -37.7379 -37.7373 -37.7373 -37.7358 -37.7358 -37.7319 -37.7319 -37.7284 -37.7284 -37.7280 -37.7280 -37.7265 -37.7265 -37.7239 -37.7239 -37.7232 -37.7232 -4.4004 -4.4004 -3.2893 -3.2893 0.9244 0.9244 0.9678 0.9678 2.1081 2.1081 2.1467 2.1467 2.4915 2.4915 2.5713 2.5713 3.9864 3.9864 5.9855 5.9855 6.0510 6.0510 7.7896 7.7896 7.8171 7.8171 8.0067 8.0067 8.2806 8.2806 8.3005 8.3005 8.3950 8.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5776 ( 9775 PWs) bands (ev): -71.0820 -71.0820 -71.0813 -71.0813 -71.0813 -71.0813 -71.0811 -71.0811 -71.0811 -71.0811 -71.0810 -71.0810 -38.0229 -38.0229 -38.0228 -38.0228 -38.0228 -38.0228 -38.0222 -38.0222 -38.0221 -38.0221 -38.0179 -38.0179 -37.7431 -37.7431 -37.7429 -37.7429 -37.7393 -37.7393 -37.7379 -37.7379 -37.7376 -37.7376 -37.7367 -37.7367 -37.7317 -37.7317 -37.7278 -37.7278 -37.7277 -37.7277 -37.7261 -37.7261 -37.7251 -37.7251 -37.7239 -37.7239 -3.8922 -3.8922 -3.1018 -3.1018 1.0093 1.0093 1.5544 1.5544 1.6002 1.6002 1.6157 1.6157 2.5897 2.5897 2.6406 2.6406 3.9089 3.9089 4.7500 4.7500 4.7697 4.7697 5.9504 5.9504 5.9638 5.9638 6.5175 6.5175 8.4986 8.4986 8.5486 8.5486 9.3489 9.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8664 ( 9752 PWs) bands (ev): -71.0815 -71.0815 -71.0815 -71.0815 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0204 -38.0204 -38.0203 -38.0203 -37.7432 -37.7432 -37.7431 -37.7431 -37.7380 -37.7380 -37.7379 -37.7379 -37.7378 -37.7378 -37.7377 -37.7377 -37.7299 -37.7299 -37.7299 -37.7299 -37.7265 -37.7265 -37.7264 -37.7264 -37.7247 -37.7247 -37.7247 -37.7247 -3.2983 -3.2983 -3.2914 -3.2914 0.7039 0.7039 0.7209 0.7209 2.4231 2.4231 2.4293 2.4293 2.4834 2.4834 2.4894 2.4894 4.6082 4.6082 4.6087 4.6087 4.6097 4.6097 4.6100 4.6100 4.9560 4.9560 4.9589 4.9589 9.4362 9.4366 9.4538 9.4549 9.5031 9.5088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9787 PWs) bands (ev): -71.0824 -71.0824 -71.0816 -71.0816 -71.0815 -71.0815 -71.0809 -71.0809 -71.0808 -71.0808 -71.0805 -71.0805 -38.0252 -38.0252 -38.0239 -38.0239 -38.0235 -38.0235 -38.0210 -38.0210 -38.0202 -38.0202 -38.0159 -38.0159 -37.7426 -37.7426 -37.7423 -37.7423 -37.7412 -37.7412 -37.7379 -37.7379 -37.7372 -37.7372 -37.7357 -37.7357 -37.7308 -37.7308 -37.7297 -37.7297 -37.7278 -37.7278 -37.7266 -37.7266 -37.7238 -37.7238 -37.7229 -37.7229 -4.4622 -4.4622 -3.5936 -3.5936 0.4690 0.4690 0.5952 0.5952 1.7987 1.7987 2.5360 2.5360 3.8302 3.8302 4.0962 4.0962 4.9636 4.9636 5.0427 5.0427 5.8799 5.8799 6.3178 6.3178 7.6171 7.6171 8.2322 8.2322 8.4440 8.4440 8.7895 8.7895 8.8658 8.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2888 ( 9787 PWs) bands (ev): -71.0823 -71.0823 -71.0816 -71.0816 -71.0814 -71.0814 -71.0810 -71.0810 -71.0809 -71.0809 -71.0807 -71.0807 -38.0247 -38.0247 -38.0237 -38.0237 -38.0234 -38.0234 -38.0212 -38.0212 -38.0205 -38.0205 -38.0166 -38.0166 -37.7426 -37.7426 -37.7425 -37.7425 -37.7406 -37.7406 -37.7380 -37.7380 -37.7375 -37.7375 -37.7359 -37.7359 -37.7316 -37.7316 -37.7286 -37.7286 -37.7275 -37.7275 -37.7266 -37.7266 -37.7246 -37.7246 -37.7229 -37.7229 -4.2810 -4.2810 -3.4640 -3.4640 0.6909 0.6909 0.7784 0.7784 1.8811 1.8811 2.6848 2.6848 2.7119 2.7119 3.3639 3.3639 4.1796 4.1796 5.3655 5.3655 5.7267 5.7267 6.9248 6.9248 7.3173 7.3173 7.9403 7.9403 8.0793 8.0794 8.3710 8.3710 8.9260 8.9260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 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 0.2887 0.5776 ( 9765 PWs) bands (ev): -71.0820 -71.0820 -71.0814 -71.0814 -71.0813 -71.0813 -71.0811 -71.0811 -71.0810 -71.0810 -71.0810 -71.0810 -38.0234 -38.0234 -38.0232 -38.0232 -38.0228 -38.0228 -38.0218 -38.0218 -38.0211 -38.0211 -38.0183 -38.0183 -37.7428 -37.7428 -37.7425 -37.7425 -37.7397 -37.7397 -37.7384 -37.7384 -37.7378 -37.7378 -37.7364 -37.7364 -37.7314 -37.7314 -37.7280 -37.7280 -37.7273 -37.7273 -37.7262 -37.7262 -37.7256 -37.7256 -37.7235 -37.7235 -3.7944 -3.7944 -3.2040 -3.2040 0.7712 0.7712 1.2677 1.2677 1.3420 1.3420 1.8346 1.8346 2.8813 2.8813 2.9871 2.9871 4.1751 4.1751 4.8025 4.8025 5.2838 5.2838 5.6754 5.6754 6.5069 6.5069 6.9118 6.9118 7.4555 7.4555 7.7911 7.7911 8.9433 8.9433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7510 0.7510 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 0.2887-0.8664 ( 9786 PWs) bands (ev): -71.0815 -71.0815 -71.0815 -71.0815 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0205 -38.0205 -38.0204 -38.0204 -37.7427 -37.7427 -37.7426 -37.7426 -37.7392 -37.7392 -37.7391 -37.7391 -37.7373 -37.7373 -37.7372 -37.7372 -37.7298 -37.7298 -37.7298 -37.7298 -37.7268 -37.7268 -37.7267 -37.7267 -37.7245 -37.7245 -37.7245 -37.7245 -3.2709 -3.2709 -3.2657 -3.2657 0.4834 0.4834 0.4948 0.4948 2.3122 2.3122 2.3186 2.3186 2.6100 2.6100 2.6169 2.6169 4.2730 4.2730 4.2809 4.2809 5.1261 5.1261 5.1344 5.1344 6.2729 6.2729 6.2758 6.2758 7.6956 7.6957 7.7055 7.7055 8.4431 8.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9768 PWs) bands (ev): -71.0822 -71.0822 -71.0819 -71.0819 -71.0816 -71.0816 -71.0809 -71.0809 -71.0807 -71.0807 -71.0806 -71.0806 -38.0250 -38.0250 -38.0248 -38.0248 -38.0237 -38.0237 -38.0205 -38.0205 -38.0185 -38.0185 -38.0172 -38.0172 -37.7424 -37.7424 -37.7420 -37.7420 -37.7416 -37.7416 -37.7382 -37.7382 -37.7369 -37.7369 -37.7359 -37.7359 -37.7309 -37.7309 -37.7290 -37.7290 -37.7271 -37.7271 -37.7270 -37.7270 -37.7244 -37.7244 -37.7227 -37.7227 -4.2455 -4.2455 -3.8741 -3.8741 0.3003 0.3003 0.3873 0.3873 2.3049 2.3049 3.2709 3.2709 3.9273 3.9273 4.3120 4.3120 4.6960 4.6960 4.9562 4.9562 5.5572 5.5572 6.2076 6.2076 7.0573 7.0573 7.2177 7.2177 8.0903 8.0903 8.6167 8.6167 8.6217 8.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2888 ( 9798 PWs) bands (ev): -71.0821 -71.0821 -71.0819 -71.0819 -71.0815 -71.0815 -71.0809 -71.0809 -71.0807 -71.0807 -71.0807 -71.0807 -38.0246 -38.0246 -38.0245 -38.0245 -38.0235 -38.0235 -38.0209 -38.0209 -38.0189 -38.0189 -38.0178 -38.0178 -37.7426 -37.7426 -37.7422 -37.7422 -37.7408 -37.7408 -37.7385 -37.7385 -37.7373 -37.7373 -37.7360 -37.7360 -37.7313 -37.7313 -37.7282 -37.7282 -37.7276 -37.7276 -37.7265 -37.7265 -37.7253 -37.7253 -37.7228 -37.7228 -4.0742 -4.0742 -3.7233 -3.7233 0.5249 0.5249 0.5620 0.5620 2.1626 2.1626 2.7904 2.7904 3.3693 3.3693 3.5882 3.5882 4.2500 4.2500 5.2166 5.2166 5.5614 5.5614 6.5078 6.5078 6.8484 6.8484 6.9927 6.9927 8.4054 8.4054 8.7860 8.7860 9.0581 9.0587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 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 = 0.0000-0.5774 0.5776 ( 9754 PWs) bands (ev): -71.0818 -71.0818 -71.0816 -71.0816 -71.0814 -71.0814 -71.0811 -71.0811 -71.0809 -71.0809 -71.0809 -71.0809 -38.0236 -38.0236 -38.0235 -38.0235 -38.0228 -38.0228 -38.0215 -38.0215 -38.0200 -38.0200 -38.0191 -38.0191 -37.7424 -37.7424 -37.7419 -37.7419 -37.7403 -37.7403 -37.7391 -37.7391 -37.7377 -37.7377 -37.7364 -37.7364 -37.7310 -37.7310 -37.7281 -37.7281 -37.7272 -37.7272 -37.7265 -37.7265 -37.7257 -37.7257 -37.7232 -37.7232 -3.6309 -3.6309 -3.3729 -3.3729 0.6332 0.6332 1.0738 1.0738 1.1857 1.1857 1.8039 1.8039 3.2200 3.2200 3.3912 3.3912 4.6026 4.6026 4.7248 4.7248 5.5627 5.5627 5.8921 5.8921 6.5919 6.5919 6.6639 6.6639 7.4750 7.4750 7.9031 7.9031 8.2673 8.2673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8664 ( 9784 PWs) bands (ev): -71.0815 -71.0815 -71.0815 -71.0815 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0206 -38.0206 -38.0205 -38.0205 -37.7419 -37.7419 -37.7419 -37.7419 -37.7402 -37.7402 -37.7402 -37.7402 -37.7371 -37.7371 -37.7371 -37.7371 -37.7297 -37.7297 -37.7296 -37.7296 -37.7270 -37.7270 -37.7270 -37.7270 -37.7243 -37.7243 -37.7243 -37.7243 -3.2420 -3.2420 -3.2396 -3.2396 0.3065 0.3065 0.3106 0.3106 2.2012 2.2012 2.2077 2.2077 2.5974 2.5974 2.6033 2.6033 4.7722 4.7722 4.7862 4.7862 5.8644 5.8644 5.8726 5.8726 6.4970 6.4970 6.5066 6.5066 7.0522 7.0522 7.0560 7.0560 8.1508 8.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9773 PWs) bands (ev): -71.0822 -71.0822 -71.0819 -71.0819 -71.0816 -71.0816 -71.0808 -71.0808 -71.0808 -71.0808 -71.0806 -71.0806 -38.0251 -38.0251 -38.0243 -38.0243 -38.0242 -38.0242 -38.0201 -38.0201 -38.0190 -38.0190 -38.0171 -38.0171 -37.7424 -37.7424 -37.7421 -37.7421 -37.7415 -37.7415 -37.7384 -37.7384 -37.7369 -37.7369 -37.7358 -37.7358 -37.7308 -37.7308 -37.7290 -37.7290 -37.7275 -37.7275 -37.7266 -37.7266 -37.7246 -37.7246 -37.7227 -37.7227 -4.2491 -4.2491 -3.8682 -3.8682 -0.0446 -0.0446 1.0828 1.0828 1.7302 1.7302 3.4340 3.4340 3.8405 3.8405 4.3098 4.3098 4.7003 4.7003 5.1792 5.1792 5.7224 5.7224 6.3666 6.3666 6.8251 6.8251 7.4107 7.4107 7.7073 7.7073 8.2153 8.2154 8.3635 8.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2888 ( 9773 PWs) bands (ev): -71.0821 -71.0821 -71.0818 -71.0818 -71.0816 -71.0816 -71.0808 -71.0808 -71.0808 -71.0808 -71.0807 -71.0807 -38.0247 -38.0247 -38.0241 -38.0241 -38.0240 -38.0240 -38.0204 -38.0204 -38.0193 -38.0193 -38.0176 -38.0176 -37.7426 -37.7426 -37.7423 -37.7423 -37.7407 -37.7407 -37.7385 -37.7385 -37.7373 -37.7373 -37.7359 -37.7359 -37.7313 -37.7313 -37.7283 -37.7283 -37.7275 -37.7275 -37.7264 -37.7264 -37.7253 -37.7253 -37.7227 -37.7227 -4.0775 -4.0775 -3.7181 -3.7181 0.1830 0.1830 1.1938 1.1938 1.7856 1.7856 2.8976 2.8976 3.2439 3.2439 3.5706 3.5706 4.1232 4.1232 5.4423 5.4423 5.7757 5.7757 6.6717 6.6717 7.0081 7.0081 7.2171 7.2171 7.6889 7.6889 8.2854 8.2854 8.7116 8.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5776 ( 9763 PWs) bands (ev): -71.0818 -71.0818 -71.0816 -71.0816 -71.0814 -71.0814 -71.0810 -71.0810 -71.0810 -71.0810 -71.0809 -71.0809 -38.0237 -38.0237 -38.0233 -38.0233 -38.0231 -38.0231 -38.0213 -38.0213 -38.0202 -38.0202 -38.0190 -38.0190 -37.7425 -37.7425 -37.7419 -37.7419 -37.7403 -37.7403 -37.7391 -37.7391 -37.7377 -37.7377 -37.7364 -37.7364 -37.7310 -37.7310 -37.7281 -37.7281 -37.7274 -37.7274 -37.7262 -37.7262 -37.7258 -37.7258 -37.7232 -37.7232 -3.6332 -3.6332 -3.3697 -3.3697 0.7764 0.7764 0.8190 0.8190 1.1073 1.1073 2.3482 2.3482 2.9210 2.9210 3.1586 3.1586 4.4582 4.4582 5.1265 5.1265 5.4702 5.4702 5.7776 5.7776 6.5773 6.5773 7.2473 7.2473 7.4925 7.4925 7.7010 7.7010 8.0265 8.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8664 ( 9730 PWs) bands (ev): -71.0815 -71.0815 -71.0815 -71.0815 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0811 -71.0811 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0225 -38.0224 -38.0224 -38.0205 -38.0205 -38.0205 -38.0205 -37.7420 -37.7420 -37.7418 -37.7418 -37.7403 -37.7403 -37.7400 -37.7400 -37.7372 -37.7372 -37.7370 -37.7370 -37.7298 -37.7298 -37.7293 -37.7293 -37.7275 -37.7275 -37.7264 -37.7264 -37.7246 -37.7246 -37.7240 -37.7240 -3.2421 -3.2421 -3.2397 -3.2397 0.3204 0.3204 0.3277 0.3277 1.9231 1.9231 1.9619 1.9619 3.0301 3.0301 3.0871 3.0871 4.4404 4.4404 4.4458 4.4458 5.5848 5.5848 5.6130 5.6130 6.6850 6.6850 6.6971 6.6971 7.5906 7.5906 7.6030 7.6030 8.2290 8.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.2888 ( 9787 PWs) bands (ev): -71.0823 -71.0823 -71.0816 -71.0816 -71.0814 -71.0814 -71.0810 -71.0810 -71.0809 -71.0809 -71.0807 -71.0807 -38.0247 -38.0247 -38.0237 -38.0237 -38.0234 -38.0234 -38.0212 -38.0212 -38.0205 -38.0205 -38.0166 -38.0166 -37.7426 -37.7426 -37.7425 -37.7425 -37.7406 -37.7406 -37.7380 -37.7380 -37.7375 -37.7375 -37.7359 -37.7359 -37.7316 -37.7316 -37.7286 -37.7286 -37.7275 -37.7275 -37.7266 -37.7266 -37.7246 -37.7246 -37.7229 -37.7229 -4.2810 -4.2810 -3.4640 -3.4640 0.6909 0.6909 0.7779 0.7779 1.8840 1.8840 2.6812 2.6812 2.7108 2.7108 3.3662 3.3662 4.1791 4.1791 5.3639 5.3639 5.7297 5.7297 6.9336 6.9336 7.3126 7.3126 7.9352 7.9352 8.0707 8.0707 8.3697 8.3697 8.9274 8.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 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 = 0.0000-0.2887 0.5776 ( 9765 PWs) bands (ev): -71.0820 -71.0820 -71.0814 -71.0814 -71.0813 -71.0813 -71.0811 -71.0811 -71.0810 -71.0810 -71.0810 -71.0810 -38.0234 -38.0234 -38.0232 -38.0232 -38.0228 -38.0228 -38.0218 -38.0218 -38.0211 -38.0211 -38.0183 -38.0183 -37.7428 -37.7428 -37.7425 -37.7425 -37.7398 -37.7398 -37.7384 -37.7384 -37.7378 -37.7378 -37.7364 -37.7364 -37.7314 -37.7314 -37.7280 -37.7280 -37.7273 -37.7273 -37.7262 -37.7262 -37.7257 -37.7257 -37.7235 -37.7235 -3.7944 -3.7944 -3.2040 -3.2040 0.7691 0.7691 1.2732 1.2732 1.3422 1.3422 1.8301 1.8301 2.8835 2.8835 2.9861 2.9861 4.1706 4.1706 4.8065 4.8065 5.2849 5.2849 5.6814 5.6814 6.5002 6.5002 6.9089 6.9089 7.4561 7.4561 7.7905 7.7905 8.9413 8.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7359 0.7359 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 =-0.2500-0.4330 0.2888 ( 9773 PWs) bands (ev): -71.0821 -71.0821 -71.0818 -71.0818 -71.0816 -71.0816 -71.0808 -71.0808 -71.0808 -71.0808 -71.0807 -71.0807 -38.0247 -38.0247 -38.0241 -38.0241 -38.0240 -38.0240 -38.0204 -38.0204 -38.0193 -38.0193 -38.0176 -38.0176 -37.7425 -37.7425 -37.7423 -37.7423 -37.7408 -37.7408 -37.7385 -37.7385 -37.7373 -37.7373 -37.7360 -37.7360 -37.7313 -37.7313 -37.7283 -37.7283 -37.7275 -37.7275 -37.7264 -37.7264 -37.7253 -37.7253 -37.7227 -37.7227 -4.0775 -4.0775 -3.7181 -3.7181 0.1829 0.1829 1.1938 1.1938 1.7856 1.7856 2.8973 2.8973 3.2440 3.2440 3.5706 3.5706 4.1220 4.1220 5.4422 5.4422 5.7772 5.7772 6.6758 6.6758 7.0087 7.0087 7.2152 7.2152 7.6924 7.6924 8.2864 8.2864 8.7058 8.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.5776 ( 9763 PWs) bands (ev): -71.0818 -71.0818 -71.0816 -71.0816 -71.0814 -71.0814 -71.0810 -71.0810 -71.0810 -71.0810 -71.0809 -71.0809 -38.0237 -38.0237 -38.0233 -38.0233 -38.0231 -38.0231 -38.0213 -38.0213 -38.0202 -38.0202 -38.0190 -38.0190 -37.7425 -37.7425 -37.7419 -37.7419 -37.7403 -37.7403 -37.7391 -37.7391 -37.7377 -37.7377 -37.7364 -37.7364 -37.7310 -37.7310 -37.7281 -37.7281 -37.7274 -37.7274 -37.7262 -37.7262 -37.7258 -37.7258 -37.7232 -37.7232 -3.6332 -3.6332 -3.3697 -3.3697 0.7765 0.7765 0.8188 0.8188 1.1073 1.1073 2.3481 2.3481 2.9208 2.9208 3.1588 3.1588 4.4559 4.4559 5.1277 5.1277 5.4756 5.4756 5.7748 5.7748 6.5795 6.5795 7.2506 7.2506 7.4848 7.4848 7.7036 7.7036 8.0231 8.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2988 ev ! total energy = -783.89151468 Ry Harris-Foulkes estimate = -783.89151445 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -681.95337675 Ry hartree contribution = 331.06672694 Ry xc contribution = -118.53927071 Ry ewald contribution = -314.46543784 Ry smearing contrib. (-TS) = -0.00015632 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Ge.save init_run : 3.43s CPU 4.43s WALL ( 1 calls) electrons : 77.65s CPU 82.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 3.04s WALL ( 1 calls) potinit : 0.16s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 66.15s CPU 70.04s WALL ( 9 calls) sum_band : 10.47s CPU 11.02s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.23s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.15s CPU 0.18s WALL ( 9 calls) newd : 0.64s CPU 0.66s WALL ( 9 calls) mix_rho : 0.12s CPU 0.17s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 380 calls) cegterg : 65.08s CPU 68.92s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.19s WALL ( 180 calls) addusdens : 0.33s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 47.74s CPU 50.70s WALL ( 767 calls) s_psi : 1.60s CPU 1.61s WALL ( 767 calls) g_psi : 0.08s CPU 0.09s WALL ( 567 calls) cdiaghg : 9.97s CPU 9.85s WALL ( 727 calls) cegterg:over : 3.12s CPU 3.04s WALL ( 567 calls) cegterg:upda : 1.39s CPU 1.59s WALL ( 567 calls) cegterg:last : 0.79s CPU 0.86s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 44.68s CPU 47.44s WALL ( 767 calls) h_psi:vnl : 3.01s CPU 3.18s WALL ( 767 calls) add_vuspsi : 1.15s CPU 1.40s WALL ( 767 calls) General routines calbec : 2.52s CPU 2.38s WALL ( 947 calls) fft : 0.44s CPU 0.55s WALL ( 273 calls) ffts : 0.05s CPU 0.05s WALL ( 72 calls) fftw : 51.44s CPU 53.31s WALL ( 174644 calls) interpolate : 0.14s CPU 0.15s WALL ( 72 calls) Parallel routines fft_scatter : 34.25s CPU 30.24s WALL ( 174989 calls) PWSCF : 1m25.46s CPU 1m35.13s WALL This run was terminated on: 0:14:54 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=