Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 5 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 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 137 84 23 4538 2162 323 Max 139 85 24 4542 2185 326 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /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 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) 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 and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 0.69 Mb ( 550, 82) NL pseudopotentials 0.47 Mb ( 275, 112) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4539) G-vector shells 0.02 Mb ( 1983) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 550, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) 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 2.9 secs per-process dynamical memory: 31.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -783.77016224 Ry Harris-Foulkes estimate = -783.96930196 Ry estimated scf accuracy < 0.29367786 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 3.7 total cpu time spent up to now is 23.2 secs total energy = -783.79524312 Ry Harris-Foulkes estimate = -783.99136836 Ry estimated scf accuracy < 0.43878481 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.7 secs total energy = -783.89014327 Ry Harris-Foulkes estimate = -783.89318424 Ry estimated scf accuracy < 0.00821744 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.6 total cpu time spent up to now is 36.8 secs total energy = -783.89142865 Ry Harris-Foulkes estimate = -783.89152465 Ry estimated scf accuracy < 0.00032568 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 3.3 total cpu time spent up to now is 43.2 secs total energy = -783.89147847 Ry Harris-Foulkes estimate = -783.89147926 Ry estimated scf accuracy < 0.00000316 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 3.9 total cpu time spent up to now is 51.9 secs total energy = -783.89148048 Ry Harris-Foulkes estimate = -783.89148046 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9799 PWs) bands (ev): -71.0826 -71.0826 -71.0814 -71.0814 -71.0814 -71.0814 -71.0811 -71.0811 -71.0811 -71.0811 -71.0806 -71.0806 -38.0253 -38.0253 -38.0232 -38.0232 -38.0231 -38.0231 -38.0218 -38.0218 -38.0217 -38.0217 -38.0153 -38.0153 -37.7427 -37.7427 -37.7425 -37.7425 -37.7409 -37.7409 -37.7380 -37.7380 -37.7375 -37.7375 -37.7356 -37.7356 -37.7310 -37.7310 -37.7297 -37.7297 -37.7288 -37.7288 -37.7264 -37.7264 -37.7236 -37.7236 -37.7228 -37.7228 -4.5873 -4.5873 -3.4020 -3.4020 0.7069 0.7069 0.7487 0.7487 1.9099 1.9099 1.9451 1.9451 2.5766 2.5766 3.9718 3.9718 5.2021 5.2021 6.1320 6.1320 6.4611 6.4611 6.5475 6.5475 7.2377 7.2377 8.7720 8.7721 8.7982 8.7983 9.0777 9.0778 9.0778 9.2206 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 0.9992 0.9992 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): -71.0825 -71.0825 -71.0814 -71.0814 -71.0814 -71.0814 -71.0811 -71.0811 -71.0811 -71.0811 -71.0807 -71.0807 -38.0247 -38.0247 -38.0231 -38.0231 -38.0230 -38.0230 -38.0219 -38.0219 -38.0218 -38.0218 -38.0160 -38.0160 -37.7428 -37.7428 -37.7427 -37.7427 -37.7404 -37.7404 -37.7379 -37.7379 -37.7374 -37.7374 -37.7359 -37.7359 -37.7320 -37.7320 -37.7285 -37.7285 -37.7280 -37.7280 -37.7266 -37.7266 -37.7240 -37.7240 -37.7232 -37.7232 -4.4012 -4.4012 -3.2902 -3.2902 0.9237 0.9237 0.9671 0.9671 2.1083 2.1083 2.1470 2.1470 2.4903 2.4903 2.5721 2.5721 3.9855 3.9855 5.9852 5.9852 6.0508 6.0508 7.7898 7.7898 7.8173 7.8173 8.0060 8.0060 8.2802 8.2802 8.3001 8.3001 8.3948 8.3948 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): -71.0821 -71.0821 -71.0813 -71.0813 -71.0813 -71.0813 -71.0811 -71.0811 -71.0811 -71.0811 -71.0811 -71.0811 -38.0229 -38.0229 -38.0229 -38.0229 -38.0229 -38.0229 -38.0222 -38.0222 -38.0222 -38.0222 -38.0179 -38.0179 -37.7431 -37.7431 -37.7430 -37.7430 -37.7394 -37.7394 -37.7379 -37.7379 -37.7377 -37.7377 -37.7368 -37.7368 -37.7318 -37.7318 -37.7278 -37.7278 -37.7278 -37.7278 -37.7262 -37.7262 -37.7251 -37.7251 -37.7240 -37.7240 -3.8930 -3.8930 -3.1026 -3.1026 1.0080 1.0080 1.5538 1.5538 1.5995 1.5995 1.6147 1.6147 2.5897 2.5897 2.6407 2.6407 3.9098 3.9098 4.7497 4.7497 4.7694 4.7694 5.9507 5.9507 5.9641 5.9641 6.5187 6.5187 8.4984 8.4984 8.5485 8.5485 9.3487 9.3488 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): -71.0816 -71.0816 -71.0816 -71.0816 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0205 -38.0205 -38.0204 -38.0204 -37.7433 -37.7433 -37.7432 -37.7432 -37.7380 -37.7380 -37.7380 -37.7380 -37.7379 -37.7379 -37.7378 -37.7378 -37.7300 -37.7300 -37.7300 -37.7300 -37.7266 -37.7266 -37.7265 -37.7265 -37.7248 -37.7248 -37.7248 -37.7248 -3.2990 -3.2990 -3.2922 -3.2922 0.7026 0.7026 0.7196 0.7196 2.4226 2.4226 2.4288 2.4288 2.4829 2.4829 2.4889 2.4889 4.6084 4.6084 4.6089 4.6089 4.6099 4.6099 4.6102 4.6102 4.9572 4.9572 4.9601 4.9601 9.4361 9.4361 9.4538 9.4538 9.5031 9.5031 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): -71.0825 -71.0825 -71.0817 -71.0817 -71.0815 -71.0815 -71.0810 -71.0810 -71.0809 -71.0809 -71.0806 -71.0806 -38.0253 -38.0253 -38.0240 -38.0240 -38.0236 -38.0236 -38.0210 -38.0210 -38.0203 -38.0203 -38.0160 -38.0160 -37.7426 -37.7426 -37.7423 -37.7423 -37.7413 -37.7413 -37.7380 -37.7380 -37.7373 -37.7373 -37.7358 -37.7358 -37.7309 -37.7309 -37.7298 -37.7298 -37.7279 -37.7279 -37.7267 -37.7267 -37.7238 -37.7238 -37.7229 -37.7229 -4.4631 -4.4631 -3.5946 -3.5946 0.4686 0.4686 0.5951 0.5951 1.7988 1.7988 2.5360 2.5360 3.8310 3.8310 4.0950 4.0950 4.9627 4.9627 5.0423 5.0423 5.8799 5.8799 6.3168 6.3168 7.6162 7.6162 8.2321 8.2321 8.4441 8.4441 8.7891 8.7891 8.8660 8.8660 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 -71.0815 -71.0815 -71.0810 -71.0810 -71.0809 -71.0809 -71.0807 -71.0807 -38.0248 -38.0248 -38.0238 -38.0238 -38.0234 -38.0234 -38.0213 -38.0213 -38.0206 -38.0206 -38.0167 -38.0167 -37.7427 -37.7427 -37.7425 -37.7425 -37.7407 -37.7407 -37.7381 -37.7381 -37.7376 -37.7376 -37.7360 -37.7360 -37.7317 -37.7317 -37.7286 -37.7286 -37.7276 -37.7276 -37.7267 -37.7267 -37.7247 -37.7247 -37.7230 -37.7230 -4.2819 -4.2819 -3.4649 -3.4649 0.6904 0.6904 0.7778 0.7778 1.8841 1.8841 2.6801 2.6801 2.7106 2.7106 3.3653 3.3653 4.1797 4.1797 5.3637 5.3637 5.7296 5.7296 6.9339 6.9339 7.3125 7.3125 7.9349 7.9349 8.0704 8.0704 8.3692 8.3692 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 0.0087 0.0087 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 -71.0815 -71.0815 -71.0814 -71.0814 -71.0811 -71.0811 -71.0811 -71.0811 -71.0810 -71.0810 -38.0235 -38.0235 -38.0233 -38.0233 -38.0229 -38.0229 -38.0219 -38.0219 -38.0212 -38.0212 -38.0184 -38.0184 -37.7429 -37.7429 -37.7426 -37.7426 -37.7398 -37.7398 -37.7385 -37.7385 -37.7378 -37.7378 -37.7365 -37.7365 -37.7315 -37.7315 -37.7281 -37.7281 -37.7273 -37.7273 -37.7263 -37.7263 -37.7257 -37.7257 -37.7235 -37.7235 -3.7952 -3.7952 -3.2048 -3.2048 0.7682 0.7682 1.2725 1.2725 1.3418 1.3418 1.8294 1.8294 2.8831 2.8831 2.9859 2.9859 4.1711 4.1711 4.8064 4.8064 5.2854 5.2854 5.6816 5.6816 6.5003 6.5003 6.9089 6.9089 7.4561 7.4561 7.7911 7.7911 8.9415 8.9416 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 0.7354 0.7354 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): -71.0816 -71.0816 -71.0816 -71.0816 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0206 -38.0206 -38.0205 -38.0205 -37.7428 -37.7428 -37.7427 -37.7427 -37.7393 -37.7393 -37.7392 -37.7392 -37.7374 -37.7374 -37.7373 -37.7373 -37.7299 -37.7299 -37.7299 -37.7299 -37.7268 -37.7268 -37.7268 -37.7268 -37.7246 -37.7246 -37.7246 -37.7246 -3.2717 -3.2717 -3.2665 -3.2665 0.4823 0.4823 0.4936 0.4936 2.3118 2.3118 2.3182 2.3182 2.6097 2.6097 2.6165 2.6165 4.2734 4.2734 4.2813 4.2813 5.1262 5.1262 5.1345 5.1345 6.2734 6.2734 6.2764 6.2764 7.6956 7.6957 7.7055 7.7055 8.4422 8.4482 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 -71.0820 -71.0820 -71.0816 -71.0816 -71.0809 -71.0809 -71.0807 -71.0807 -71.0807 -71.0807 -38.0250 -38.0250 -38.0249 -38.0249 -38.0238 -38.0238 -38.0206 -38.0206 -38.0186 -38.0186 -38.0173 -38.0173 -37.7425 -37.7425 -37.7420 -37.7420 -37.7417 -37.7417 -37.7383 -37.7383 -37.7369 -37.7369 -37.7360 -37.7360 -37.7309 -37.7309 -37.7291 -37.7291 -37.7272 -37.7272 -37.7271 -37.7271 -37.7245 -37.7245 -37.7228 -37.7228 -4.2464 -4.2464 -3.8750 -3.8750 0.3000 0.3000 0.3875 0.3875 2.3046 2.3046 3.2706 3.2706 3.9277 3.9277 4.3107 4.3107 4.6946 4.6946 4.9565 4.9565 5.5578 5.5578 6.2075 6.2075 7.0566 7.0566 7.2167 7.2167 8.0901 8.0901 8.6164 8.6164 8.6222 8.6222 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 -71.0816 -71.0816 -71.0810 -71.0810 -71.0808 -71.0808 -71.0807 -71.0807 -38.0247 -38.0247 -38.0245 -38.0245 -38.0236 -38.0236 -38.0209 -38.0209 -38.0190 -38.0190 -38.0178 -38.0178 -37.7427 -37.7427 -37.7423 -37.7423 -37.7409 -37.7409 -37.7385 -37.7385 -37.7374 -37.7374 -37.7361 -37.7361 -37.7314 -37.7314 -37.7283 -37.7283 -37.7276 -37.7276 -37.7266 -37.7266 -37.7254 -37.7254 -37.7228 -37.7228 -4.0750 -4.0750 -3.7242 -3.7242 0.5245 0.5245 0.5622 0.5622 2.1621 2.1621 2.7894 2.7894 3.3689 3.3689 3.5870 3.5870 4.2503 4.2503 5.2169 5.2169 5.5620 5.5620 6.5077 6.5077 6.8485 6.8485 6.9933 6.9933 8.4046 8.4046 8.7856 8.7856 9.0578 9.0578 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 0.9977 0.9977 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): -71.0819 -71.0819 -71.0817 -71.0817 -71.0814 -71.0814 -71.0811 -71.0811 -71.0810 -71.0810 -71.0810 -71.0810 -38.0237 -38.0237 -38.0236 -38.0236 -38.0229 -38.0229 -38.0216 -38.0216 -38.0201 -38.0201 -38.0192 -38.0192 -37.7425 -37.7425 -37.7420 -37.7420 -37.7404 -37.7404 -37.7392 -37.7392 -37.7378 -37.7378 -37.7364 -37.7364 -37.7311 -37.7311 -37.7282 -37.7282 -37.7273 -37.7273 -37.7265 -37.7265 -37.7258 -37.7258 -37.7233 -37.7233 -3.6317 -3.6317 -3.3737 -3.3737 0.6326 0.6326 1.0727 1.0727 1.1853 1.1853 1.8035 1.8035 3.2196 3.2196 3.3905 3.3905 4.6030 4.6030 4.7251 4.7251 5.5625 5.5625 5.8924 5.8924 6.5917 6.5917 6.6647 6.6647 7.4747 7.4747 7.9033 7.9033 8.2673 8.2674 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): -71.0816 -71.0816 -71.0816 -71.0816 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0226 -38.0225 -38.0225 -38.0206 -38.0206 -38.0206 -38.0206 -37.7420 -37.7420 -37.7420 -37.7420 -37.7403 -37.7403 -37.7403 -37.7403 -37.7372 -37.7372 -37.7372 -37.7372 -37.7297 -37.7297 -37.7297 -37.7297 -37.7271 -37.7271 -37.7270 -37.7270 -37.7244 -37.7244 -37.7244 -37.7244 -3.2428 -3.2428 -3.2404 -3.2404 0.3054 0.3054 0.3095 0.3095 2.2008 2.2008 2.2073 2.2073 2.5974 2.5974 2.6032 2.6032 4.7722 4.7722 4.7862 4.7862 5.8644 5.8644 5.8725 5.8725 6.4973 6.4973 6.5069 6.5069 7.0525 7.0525 7.0563 7.0563 8.1515 8.1542 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 -71.0817 -71.0817 -71.0808 -71.0808 -71.0808 -71.0808 -71.0806 -71.0806 -38.0251 -38.0251 -38.0244 -38.0244 -38.0243 -38.0243 -38.0201 -38.0201 -38.0190 -38.0190 -38.0172 -38.0172 -37.7425 -37.7425 -37.7421 -37.7421 -37.7416 -37.7416 -37.7384 -37.7384 -37.7370 -37.7370 -37.7359 -37.7359 -37.7309 -37.7309 -37.7291 -37.7291 -37.7276 -37.7276 -37.7267 -37.7267 -37.7247 -37.7247 -37.7227 -37.7227 -4.2500 -4.2500 -3.8691 -3.8691 -0.0446 -0.0446 1.0825 1.0825 1.7301 1.7301 3.4337 3.4337 3.8408 3.8408 4.3086 4.3086 4.6990 4.6990 5.1798 5.1798 5.7224 5.7224 6.3662 6.3662 6.8248 6.8248 7.4105 7.4105 7.7062 7.7062 8.2155 8.2155 8.3638 8.3638 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 -71.0809 -71.0809 -71.0809 -71.0809 -71.0807 -71.0807 -38.0247 -38.0247 -38.0242 -38.0242 -38.0240 -38.0240 -38.0205 -38.0205 -38.0194 -38.0194 -38.0177 -38.0177 -37.7426 -37.7426 -37.7423 -37.7423 -37.7408 -37.7408 -37.7386 -37.7386 -37.7374 -37.7374 -37.7360 -37.7360 -37.7313 -37.7313 -37.7283 -37.7283 -37.7275 -37.7275 -37.7265 -37.7265 -37.7254 -37.7254 -37.7228 -37.7228 -4.0783 -4.0783 -3.7189 -3.7189 0.1830 0.1830 1.1934 1.1934 1.7854 1.7854 2.8964 2.8964 3.2430 3.2430 3.5701 3.5701 4.1234 4.1234 5.4429 5.4429 5.7758 5.7758 6.6720 6.6720 7.0080 7.0080 7.2172 7.2172 7.6888 7.6888 8.2853 8.2853 8.7117 8.7117 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): -71.0819 -71.0819 -71.0816 -71.0816 -71.0814 -71.0814 -71.0811 -71.0811 -71.0810 -71.0810 -71.0810 -71.0810 -38.0237 -38.0237 -38.0234 -38.0234 -38.0232 -38.0232 -38.0214 -38.0214 -38.0203 -38.0203 -38.0191 -38.0191 -37.7425 -37.7425 -37.7420 -37.7420 -37.7404 -37.7404 -37.7392 -37.7392 -37.7378 -37.7378 -37.7364 -37.7364 -37.7311 -37.7311 -37.7281 -37.7281 -37.7275 -37.7275 -37.7263 -37.7263 -37.7259 -37.7259 -37.7233 -37.7233 -3.6340 -3.6340 -3.3705 -3.3705 0.7755 0.7755 0.8188 0.8188 1.1064 1.1064 2.3476 2.3476 2.9205 2.9205 3.1583 3.1583 4.4585 4.4585 5.1265 5.1265 5.4706 5.4706 5.7776 5.7776 6.5776 6.5776 7.2475 7.2475 7.4925 7.4925 7.7009 7.7009 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): -71.0816 -71.0816 -71.0816 -71.0816 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -71.0812 -38.0226 -38.0226 -38.0226 -38.0226 -38.0225 -38.0225 -38.0225 -38.0225 -38.0206 -38.0206 -38.0206 -38.0206 -37.7420 -37.7420 -37.7419 -37.7419 -37.7403 -37.7403 -37.7401 -37.7401 -37.7372 -37.7372 -37.7371 -37.7371 -37.7299 -37.7299 -37.7293 -37.7293 -37.7276 -37.7276 -37.7265 -37.7265 -37.7247 -37.7247 -37.7241 -37.7241 -3.2429 -3.2429 -3.2405 -3.2405 0.3192 0.3192 0.3265 0.3265 1.9230 1.9230 1.9618 1.9618 3.0296 3.0296 3.0865 3.0865 4.4406 4.4406 4.4461 4.4461 5.5850 5.5850 5.6132 5.6132 6.6849 6.6849 6.6971 6.6971 7.5910 7.5910 7.6035 7.6035 8.2297 8.2317 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 -71.0815 -71.0815 -71.0810 -71.0810 -71.0809 -71.0809 -71.0807 -71.0807 -38.0248 -38.0248 -38.0238 -38.0238 -38.0234 -38.0234 -38.0213 -38.0213 -38.0206 -38.0206 -38.0167 -38.0167 -37.7427 -37.7427 -37.7425 -37.7425 -37.7407 -37.7407 -37.7381 -37.7381 -37.7375 -37.7375 -37.7360 -37.7360 -37.7317 -37.7317 -37.7286 -37.7286 -37.7276 -37.7276 -37.7267 -37.7267 -37.7247 -37.7247 -37.7230 -37.7230 -4.2819 -4.2819 -3.4649 -3.4649 0.6904 0.6904 0.7783 0.7783 1.8812 1.8812 2.6838 2.6838 2.7117 2.7117 3.3630 3.3630 4.1801 4.1801 5.3653 5.3653 5.7266 5.7266 6.9251 6.9251 7.3172 7.3172 7.9400 7.9400 8.0791 8.0791 8.3705 8.3705 8.9259 8.9259 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 0.0078 0.0078 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 -71.0815 -71.0815 -71.0814 -71.0814 -71.0811 -71.0811 -71.0811 -71.0811 -71.0810 -71.0810 -38.0235 -38.0235 -38.0233 -38.0233 -38.0229 -38.0229 -38.0219 -38.0219 -38.0212 -38.0212 -38.0184 -38.0184 -37.7428 -37.7428 -37.7426 -37.7426 -37.7398 -37.7398 -37.7385 -37.7385 -37.7378 -37.7378 -37.7365 -37.7365 -37.7315 -37.7315 -37.7281 -37.7281 -37.7273 -37.7273 -37.7263 -37.7263 -37.7257 -37.7257 -37.7235 -37.7235 -3.7952 -3.7952 -3.2048 -3.2048 0.7703 0.7703 1.2669 1.2669 1.3415 1.3415 1.8339 1.8339 2.8810 2.8810 2.9869 2.9869 4.1756 4.1756 4.8023 4.8023 5.2843 5.2843 5.6756 5.6756 6.5070 6.5070 6.9118 6.9118 7.4554 7.4554 7.7917 7.7917 8.9436 8.9436 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 0.7506 0.7506 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 -71.0809 -71.0809 -71.0809 -71.0809 -71.0807 -71.0807 -38.0247 -38.0247 -38.0242 -38.0242 -38.0240 -38.0240 -38.0205 -38.0205 -38.0194 -38.0194 -38.0177 -38.0177 -37.7426 -37.7426 -37.7423 -37.7423 -37.7408 -37.7408 -37.7386 -37.7386 -37.7374 -37.7374 -37.7360 -37.7360 -37.7313 -37.7313 -37.7283 -37.7283 -37.7276 -37.7276 -37.7265 -37.7265 -37.7254 -37.7254 -37.7228 -37.7228 -4.0783 -4.0783 -3.7189 -3.7189 0.1829 0.1829 1.1934 1.1934 1.7854 1.7854 2.8962 2.8962 3.2431 3.2431 3.5702 3.5702 4.1222 4.1222 5.4427 5.4427 5.7773 5.7773 6.6762 6.6762 7.0086 7.0086 7.2153 7.2153 7.6924 7.6924 8.2863 8.2863 8.7059 8.7059 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): -71.0819 -71.0819 -71.0816 -71.0816 -71.0814 -71.0814 -71.0811 -71.0811 -71.0810 -71.0810 -71.0810 -71.0810 -38.0237 -38.0237 -38.0234 -38.0234 -38.0232 -38.0232 -38.0214 -38.0214 -38.0203 -38.0203 -38.0191 -38.0191 -37.7425 -37.7425 -37.7420 -37.7420 -37.7404 -37.7404 -37.7392 -37.7392 -37.7377 -37.7377 -37.7365 -37.7365 -37.7311 -37.7311 -37.7281 -37.7281 -37.7275 -37.7275 -37.7263 -37.7263 -37.7259 -37.7259 -37.7233 -37.7233 -3.6340 -3.6340 -3.3705 -3.3705 0.7756 0.7756 0.8187 0.8187 1.1063 1.1063 2.3475 2.3475 2.9204 2.9204 3.1585 3.1585 4.4561 4.4561 5.1277 5.1277 5.4759 5.4759 5.7748 5.7748 6.5798 6.5798 7.2507 7.2507 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 5.2993 ev ! total energy = -783.89148049 Ry Harris-Foulkes estimate = -783.89148050 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -681.99626774 Ry hartree contribution = 331.08848293 Ry xc contribution = -118.53971238 Ry ewald contribution = -314.44382643 Ry smearing contrib. (-TS) = -0.00015688 Ry convergence has been achieved in 7 iterations Writing output data file Mg3Ge.save init_run : 2.12s CPU 2.18s WALL ( 1 calls) electrons : 54.42s CPU 54.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.90s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 46.55s CPU 46.95s WALL ( 8 calls) sum_band : 7.56s CPU 7.60s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.06s CPU 0.08s WALL ( 8 calls) newd : 0.14s CPU 0.16s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 340 calls) cegterg : 45.84s CPU 46.16s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.12s WALL ( 160 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 34.11s CPU 34.34s WALL ( 724 calls) s_psi : 0.92s CPU 0.93s WALL ( 724 calls) g_psi : 0.07s CPU 0.07s WALL ( 544 calls) cdiaghg : 7.25s CPU 7.37s WALL ( 684 calls) cegterg:over : 1.72s CPU 1.68s WALL ( 544 calls) cegterg:upda : 1.41s CPU 1.36s WALL ( 544 calls) cegterg:last : 0.57s CPU 0.54s WALL ( 160 calls) cdiaghg:chol : 0.40s CPU 0.43s WALL ( 684 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 684 calls) cdiaghg:para : 0.55s CPU 0.53s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 31.93s CPU 32.17s WALL ( 724 calls) h_psi:vnl : 2.03s CPU 2.03s WALL ( 724 calls) add_vuspsi : 0.92s CPU 0.86s WALL ( 724 calls) General routines calbec : 1.57s CPU 1.61s WALL ( 884 calls) fft : 0.16s CPU 0.16s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 35.40s CPU 35.70s WALL ( 163668 calls) interpolate : 0.07s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 10.37s CPU 10.46s WALL ( 163974 calls) PWSCF : 0m59.67s CPU 1m 1.22s WALL This run was terminated on: 18:53: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=