Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 0:30 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 79 48 13 4347 2072 295 Max 80 49 14 4354 2091 300 Sum 5749 3511 955 313305 149709 21411 bravais-lattice index = 14 lattice parameter (alat) = 14.7285 a.u. unit-cell volume = 2447.1254 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 198.00 number of Kohn-Sham states= 238 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)= 14.728524 celldm(2)= 1.000000 celldm(3)= 0.884398 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 0.884398 ) 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 1.130712 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2826781), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5653562), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2826781), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5653562), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2826781), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5653562), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2826781), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5653562), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.2826781), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 313305 G-vectors FFT dimensions: ( 96, 96, 81) Smooth grid: 149709 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 540, 238) NL pseudopotentials 1.53 Mb ( 270, 372) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4354) G-vector shells 0.02 Mb ( 2156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.84 Mb ( 540, 952) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.70 Mb ( 372, 2, 238) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 197.97265, renormalised to 198.00000 Starting wfc are 228 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 10.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 2.9 total cpu time spent up to now is 57.4 secs total energy = -2546.78435375 Ry Harris-Foulkes estimate = -2546.90648393 Ry estimated scf accuracy < 0.25844883 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 3.2 total cpu time spent up to now is 83.5 secs total energy = -2546.81355123 Ry Harris-Foulkes estimate = -2546.84678031 Ry estimated scf accuracy < 0.05794016 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 4.3 total cpu time spent up to now is 108.8 secs total energy = -2546.81727887 Ry Harris-Foulkes estimate = -2546.84349129 Ry estimated scf accuracy < 0.06408100 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 3.1 total cpu time spent up to now is 131.8 secs total energy = -2546.83014867 Ry Harris-Foulkes estimate = -2546.83449504 Ry estimated scf accuracy < 0.01231540 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-06, avg # of iterations = 2.2 total cpu time spent up to now is 152.8 secs total energy = -2546.83211709 Ry Harris-Foulkes estimate = -2546.83237772 Ry estimated scf accuracy < 0.00052953 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.3 total cpu time spent up to now is 175.9 secs total energy = -2546.83223252 Ry Harris-Foulkes estimate = -2546.83223485 Ry estimated scf accuracy < 0.00000568 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.5 total cpu time spent up to now is 203.1 secs total energy = -2546.83223503 Ry Harris-Foulkes estimate = -2546.83223562 Ry estimated scf accuracy < 0.00000123 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 225.3 secs total energy = -2546.83223534 Ry Harris-Foulkes estimate = -2546.83223535 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-11, avg # of iterations = 2.2 total cpu time spent up to now is 246.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18703 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9682 -68.9682 -68.9682 -68.9682 -68.9682 -68.9682 -68.6946 -68.6946 -68.6945 -68.6945 -68.6945 -68.6945 -68.6942 -68.6942 -68.6942 -68.6942 -68.6942 -68.6942 -35.9098 -35.9098 -35.9096 -35.9096 -35.9093 -35.9093 -35.9079 -35.9079 -35.9078 -35.9078 -35.9078 -35.9078 -35.6422 -35.6422 -35.6399 -35.6399 -35.6384 -35.6384 -35.6362 -35.6362 -35.6350 -35.6350 -35.6341 -35.6341 -35.6251 -35.6251 -35.6239 -35.6239 -35.6232 -35.6232 -35.6219 -35.6219 -35.6211 -35.6211 -35.6210 -35.6210 -35.6178 -35.6178 -35.6171 -35.6171 -35.6153 -35.6153 -35.6150 -35.6150 -35.6149 -35.6149 -35.6141 -35.6141 -35.3540 -35.3540 -35.3539 -35.3539 -35.3538 -35.3538 -35.3496 -35.3496 -35.3495 -35.3495 -35.3493 -35.3493 -35.3428 -35.3428 -35.3425 -35.3425 -35.3422 -35.3422 -35.3419 -35.3419 -35.3419 -35.3419 -35.3416 -35.3416 -7.6044 -7.6044 -7.6032 -7.6032 -7.5872 -7.5872 -7.5864 -7.5864 -7.5857 -7.5857 -7.5837 -7.5837 -7.5821 -7.5821 -7.5785 -7.5785 -7.5780 -7.5780 -7.5761 -7.5761 -7.5612 -7.5612 -7.5571 -7.5571 -7.1547 -7.1547 -7.1536 -7.1536 -7.1513 -7.1513 -7.1493 -7.1493 -7.1352 -7.1352 -7.1311 -7.1311 -7.1256 -7.1256 -7.1223 -7.1223 -7.1149 -7.1149 -7.1119 -7.1119 -7.1043 -7.1043 -7.1003 -7.1003 -7.0995 -7.0995 -7.0995 -7.0995 -7.0991 -7.0991 -7.0972 -7.0972 -7.0951 -7.0951 -7.0895 -7.0895 -1.6589 -1.6589 0.1271 0.1271 0.2445 0.2445 1.0590 1.0590 1.4999 1.4999 2.4675 2.4675 2.6130 2.6130 2.6348 2.6348 2.8103 2.8103 2.8323 2.8323 3.8361 3.8361 4.3479 4.3479 4.7762 4.7762 5.0880 5.0880 5.1212 5.1212 5.5003 5.5003 5.5314 5.5314 6.1277 6.1277 6.1573 6.1573 6.4391 6.4391 6.4667 6.4667 7.4056 7.4056 7.4681 7.4681 8.1710 8.1710 9.2327 9.2327 9.2341 9.2341 10.1445 10.1445 10.3072 10.3072 10.3856 10.3856 10.3989 10.3989 10.9200 10.9200 10.9612 10.9612 11.0033 11.0033 11.0400 11.0400 11.5703 11.5703 11.6102 11.6102 11.8158 11.8158 11.8267 11.8283 11.8548 11.8549 11.9205 11.9278 11.9344 11.9344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.2827 ( 18656 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6942 -68.6942 -68.6942 -68.6942 -35.9095 -35.9095 -35.9094 -35.9094 -35.9090 -35.9090 -35.9082 -35.9082 -35.9081 -35.9081 -35.9080 -35.9080 -35.6411 -35.6411 -35.6397 -35.6397 -35.6387 -35.6387 -35.6358 -35.6358 -35.6355 -35.6355 -35.6349 -35.6348 -35.6250 -35.6250 -35.6236 -35.6236 -35.6233 -35.6232 -35.6219 -35.6219 -35.6214 -35.6213 -35.6210 -35.6210 -35.6173 -35.6173 -35.6168 -35.6168 -35.6153 -35.6153 -35.6153 -35.6152 -35.6151 -35.6149 -35.6146 -35.6146 -35.3533 -35.3533 -35.3532 -35.3532 -35.3531 -35.3531 -35.3503 -35.3503 -35.3502 -35.3502 -35.3499 -35.3499 -35.3427 -35.3427 -35.3425 -35.3425 -35.3422 -35.3422 -35.3419 -35.3419 -35.3418 -35.3418 -35.3416 -35.3416 -7.6027 -7.6027 -7.6017 -7.6017 -7.5863 -7.5863 -7.5858 -7.5858 -7.5850 -7.5850 -7.5834 -7.5832 -7.5822 -7.5820 -7.5785 -7.5785 -7.5785 -7.5781 -7.5766 -7.5764 -7.5607 -7.5603 -7.5579 -7.5575 -7.1531 -7.1531 -7.1522 -7.1522 -7.1492 -7.1490 -7.1478 -7.1476 -7.1311 -7.1311 -7.1274 -7.1270 -7.1249 -7.1249 -7.1224 -7.1224 -7.1146 -7.1146 -7.1129 -7.1129 -7.1085 -7.1081 -7.1057 -7.1057 -7.1021 -7.1021 -7.1017 -7.1016 -7.1013 -7.1013 -7.1002 -7.1002 -7.0944 -7.0944 -7.0904 -7.0904 -1.4712 -1.4712 -0.1218 -0.1218 0.4043 0.4043 0.5821 0.5821 1.6367 1.6367 1.8943 1.8943 2.8062 2.8062 2.8284 2.8287 3.0034 3.0034 3.0259 3.0261 4.1088 4.1088 4.2935 4.2935 4.3208 4.3212 4.5215 4.5215 4.5465 4.5470 5.6001 5.6001 5.7389 5.7389 7.1854 7.1854 7.2550 7.2551 7.2598 7.2598 7.3145 7.3146 7.9112 7.9112 7.9393 7.9400 8.0529 8.0529 8.5475 8.5475 9.4019 9.4019 9.4030 9.4032 9.5704 9.5704 9.6633 9.6633 9.7030 9.7030 10.1802 10.1802 10.4856 10.4856 10.5753 10.5753 10.7885 10.7885 10.7937 10.7937 11.2628 11.2628 11.3116 11.3142 11.6262 11.6262 11.6651 11.6683 11.8001 11.8001 12.1695 12.1695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.6698 0.6683 0.5888 0.5885 0.0250 0.0247 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 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 0.0000-0.5654 ( 18752 PWs) bands (ev): -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.6944 -68.6944 -68.6944 -68.6944 -68.6944 -68.6944 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -35.9088 -35.9088 -35.9088 -35.9088 -35.9088 -35.9088 -35.9088 -35.9088 -35.9085 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-7.1038 -7.1038 -7.0925 -7.0925 -7.0925 -7.0925 -0.9204 -0.9204 -0.9203 -0.9203 0.7457 0.7457 0.7457 0.7457 1.2624 1.2624 1.2624 1.2624 3.3553 3.3553 3.3554 3.3554 3.3805 3.3805 3.3808 3.3808 3.6142 3.6142 3.6142 3.6142 3.6362 3.6362 3.6365 3.6365 5.8623 5.8623 5.8623 5.8623 7.5322 7.5322 7.5322 7.5322 7.6922 7.6922 7.6922 7.6922 7.6981 7.6981 7.6981 7.6981 7.7699 7.7699 7.7700 7.7700 9.2297 9.2297 9.2297 9.2297 9.5288 9.5288 9.5288 9.5288 9.5441 9.5441 9.5443 9.5443 10.0241 10.0241 10.0242 10.0242 10.0334 10.0334 10.0337 10.0337 10.2922 10.2922 10.2922 10.2922 10.3003 10.3003 10.3020 10.3020 11.1039 11.1039 11.1040 11.1040 12.3575 12.3599 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 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6.4220 6.7001 6.7113 7.0141 7.0214 7.2945 7.3045 7.6145 7.6211 8.7383 8.7419 8.7761 8.7805 8.8632 8.8644 8.9980 8.9984 9.2404 9.2421 9.5642 9.5761 9.9311 9.9428 10.4024 10.4190 10.5002 10.5158 10.5683 10.5704 10.6822 10.6875 11.3974 11.4142 11.6681 11.6737 11.6926 11.6939 11.8077 11.8132 11.9841 11.9842 12.0434 12.0458 12.2016 12.2094 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 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0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2827 ( 18706 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -35.9095 -35.9094 -35.9094 -35.9094 -35.9091 -35.9091 -35.9082 -35.9082 -35.9081 -35.9081 -35.9080 -35.9080 -35.6409 -35.6407 -35.6397 -35.6395 -35.6385 -35.6382 -35.6367 -35.6365 -35.6359 -35.6355 -35.6353 -35.6347 -35.6248 -35.6246 -35.6239 -35.6237 -35.6230 -35.6227 -35.6221 -35.6219 -35.6215 -35.6212 -35.6212 -35.6210 -35.6172 -35.6171 -35.6168 -35.6167 -35.6156 -35.6155 -35.6154 -35.6152 -35.6150 -35.6149 -35.6148 -35.6146 -35.3533 -35.3533 -35.3532 -35.3532 -35.3531 -35.3531 -35.3503 -35.3503 -35.3502 -35.3502 -35.3500 -35.3500 -35.3426 -35.3426 -35.3425 -35.3425 -35.3422 -35.3422 -35.3420 -35.3420 -35.3419 -35.3419 -35.3416 -35.3416 -7.6026 -7.6026 -7.6019 -7.6019 -7.5863 -7.5862 -7.5859 -7.5859 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12.1853 12.1906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4923 0.4923 0.2471 0.2471 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 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 = 0.0000-0.5774 0.0000 ( 18734 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9682 -68.9682 -68.9682 -68.9682 -68.6946 -68.6946 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6942 -68.6942 -68.6942 -68.6942 -35.9097 -35.9097 -35.9096 -35.9096 -35.9095 -35.9095 -35.9079 -35.9079 -35.9078 -35.9078 -35.9078 -35.9078 -35.6411 -35.6411 -35.6398 -35.6398 -35.6381 -35.6381 -35.6372 -35.6372 -35.6361 -35.6361 -35.6344 -35.6344 -35.6243 -35.6243 -35.6234 -35.6234 -35.6226 -35.6226 -35.6223 -35.6223 -35.6216 -35.6216 -35.6208 -35.6208 -35.6174 -35.6174 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5.0099 5.2531 5.2531 5.6577 5.6577 6.4173 6.4173 6.7448 6.7448 6.8137 6.8137 6.9683 6.9683 7.5020 7.5020 7.6156 7.6156 8.2948 8.2948 8.4961 8.4961 8.6782 8.6782 9.1494 9.1494 9.2295 9.2295 9.3252 9.3252 9.3524 9.3524 9.5850 9.5850 9.8685 9.8685 9.9106 9.9106 10.0555 10.0555 10.9462 10.9462 11.1625 11.1625 11.8375 11.8375 12.1816 12.1816 12.2941 12.2941 12.3309 12.3309 12.3963 12.3963 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 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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 0.2827 ( 18754 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -35.9094 -35.9094 -35.9093 -35.9093 -35.9093 -35.9092 -35.9082 -35.9082 -35.9081 -35.9081 -35.9080 -35.9080 -35.6407 -35.6404 -35.6393 -35.6387 -35.6385 -35.6383 -35.6372 -35.6371 -35.6366 -35.6360 -35.6353 -35.6348 -35.6246 -35.6240 -35.6237 -35.6236 -35.6231 -35.6226 -35.6222 -35.6220 -35.6216 -35.6216 -35.6212 -35.6207 -35.6171 -35.6170 -35.6167 -35.6165 -35.6160 -35.6160 -35.6155 -35.6151 -35.6151 -35.6149 -35.6149 -35.6146 -35.3534 -35.3533 -35.3533 -35.3532 -35.3531 -35.3531 -35.3503 -35.3503 -35.3502 -35.3501 -35.3501 -35.3501 -35.3426 -35.3425 -35.3425 -35.3424 -35.3422 -35.3421 -35.3421 -35.3421 -35.3420 -35.3420 -35.3416 -35.3416 -7.6024 -7.6024 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11.2924 11.5578 11.5645 11.5788 11.6001 11.7674 11.7719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-7.1176 -7.1137 -7.1137 -7.1135 -7.1135 -7.1044 -7.1044 -7.1039 -7.1039 -7.1037 -7.1037 -7.1034 -7.1034 -7.0925 -7.0925 -7.0925 -7.0925 -0.4226 -0.4226 -0.4226 -0.4226 0.0135 0.0135 0.0135 0.0135 0.7907 0.7907 0.7908 0.7908 2.6887 2.6887 2.6889 2.6889 4.4456 4.4456 4.4468 4.4468 4.6197 4.6197 4.6210 4.6210 5.6088 5.6088 5.6120 5.6120 5.8714 5.8714 5.8778 5.8778 6.1429 6.1429 6.1463 6.1463 6.5810 6.5810 6.5866 6.5866 6.7785 6.7785 6.7909 6.7909 7.4115 7.4115 7.4192 7.4192 7.7388 7.7388 7.7428 7.7428 9.0054 9.0054 9.0088 9.0088 9.8010 9.8010 9.8268 9.8268 10.1269 10.1269 10.1276 10.1276 10.2783 10.2783 10.2801 10.2801 10.4652 10.4652 10.4730 10.4730 11.2118 11.2118 11.2300 11.2300 11.4696 11.4696 11.4877 11.4877 12.0983 12.1032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.1645 5.1645 5.4188 5.4188 5.5789 5.5789 5.9049 5.9049 5.9756 5.9756 6.3492 6.3492 6.7862 6.7862 7.3756 7.3756 7.4725 7.4725 7.6886 7.6886 7.7092 7.7092 7.8721 7.8721 8.6691 8.6691 8.7347 8.7347 8.8401 8.8401 9.3261 9.3261 9.9527 9.9527 10.3992 10.3992 10.5715 10.5715 10.8659 10.8659 10.8785 10.8785 11.0668 11.0668 11.0888 11.0888 11.1060 11.1060 11.3744 11.3744 11.4298 11.4298 11.5148 11.5148 11.6079 11.6079 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 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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 0.2827 ( 18726 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -35.9094 -35.9094 -35.9093 -35.9093 -35.9092 -35.9092 -35.9082 -35.9082 -35.9081 -35.9081 -35.9080 -35.9080 -35.6406 -35.6405 -35.6395 -35.6390 -35.6383 -35.6378 -35.6375 -35.6373 -35.6363 -35.6362 -35.6353 -35.6348 -35.6243 -35.6240 -35.6239 -35.6237 -35.6229 -35.6227 -35.6225 -35.6221 -35.6215 -35.6213 -35.6211 -35.6208 -35.6171 -35.6169 -35.6168 -35.6165 -35.6160 -35.6160 -35.6154 -35.6153 -35.6150 -35.6149 -35.6149 -35.6145 -35.3534 -35.3533 -35.3533 -35.3532 -35.3531 -35.3531 -35.3503 -35.3503 -35.3502 -35.3501 -35.3501 -35.3500 -35.3426 -35.3426 -35.3425 -35.3425 -35.3422 -35.3422 -35.3421 -35.3421 -35.3420 -35.3420 -35.3416 -35.3416 -7.6024 -7.6024 -7.6021 -7.6021 -7.5862 -7.5862 -7.5860 -7.5860 -7.5850 -7.5850 -7.5829 -7.5828 -7.5824 -7.5824 -7.5785 -7.5785 -7.5777 -7.5777 -7.5772 -7.5771 -7.5607 -7.5604 -7.5579 -7.5576 -7.1529 -7.1528 -7.1526 -7.1525 -7.1488 -7.1487 -7.1483 -7.1483 -7.1310 -7.1310 -7.1278 -7.1273 -7.1240 -7.1239 -7.1232 -7.1230 -7.1140 -7.1140 -7.1132 -7.1132 -7.1081 -7.1078 -7.1065 -7.1065 -7.1019 -7.1019 -7.1015 -7.1015 -7.1010 -7.1009 -7.1004 -7.1002 -7.0941 -7.0941 -7.0908 -7.0908 -0.9386 -0.9386 -0.3852 -0.3852 -0.2421 -0.2420 0.6618 0.6618 1.1871 1.1871 1.2254 1.2254 2.7834 2.7835 2.8645 2.8645 3.9303 3.9304 4.0996 4.1000 4.3497 4.3502 4.5032 4.5046 4.9038 4.9053 5.1210 5.1245 5.3570 5.3575 5.3862 5.3865 5.9649 5.9664 6.3683 6.3684 6.5490 6.5592 6.6973 6.7021 7.2875 7.2925 7.6201 7.6205 7.8203 7.8228 7.8579 7.8587 7.9938 7.9963 8.5240 8.5309 8.7422 8.7468 8.9233 8.9250 9.2321 9.2354 9.4456 9.4515 9.6023 9.6085 9.8051 9.8080 10.0341 10.0352 10.2120 10.2138 10.3010 10.3037 11.2848 11.2870 11.4687 11.4696 11.6406 11.6416 12.0239 12.0268 12.1300 12.1332 12.3165 12.3228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1571 0.1147 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 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 = 0.2500 0.4330-0.5654 ( 18750 PWs) bands (ev): -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.9684 -68.6945 -68.6945 -68.6944 -68.6944 -68.6944 -68.6944 -68.6944 -68.6944 -68.6943 -68.6943 -68.6943 -68.6943 -35.9088 -35.9088 -35.9088 -35.9088 -35.9088 -35.9087 -35.9087 -35.9087 -35.9086 -35.9086 -35.9086 -35.9085 -35.6396 -35.6392 -35.6391 -35.6389 -35.6384 -35.6382 -35.6372 -35.6372 -35.6365 -35.6361 -35.6360 -35.6359 -35.6243 -35.6242 -35.6239 -35.6239 -35.6232 -35.6231 -35.6222 -35.6220 -35.6214 -35.6213 -35.6212 -35.6211 -35.6163 -35.6163 -35.6162 -35.6161 -35.6161 -35.6159 -35.6157 -35.6156 -35.6154 -35.6154 -35.6153 -35.6148 -35.3519 -35.3519 -35.3519 -35.3518 -35.3518 -35.3518 -35.3517 -35.3516 -35.3516 -35.3516 -35.3515 -35.3515 -35.3424 -35.3424 -35.3424 -35.3424 -35.3423 -35.3423 -35.3422 -35.3422 -35.3419 -35.3419 -35.3418 -35.3417 -7.6006 -7.6006 -7.6006 -7.6005 -7.5862 -7.5862 -7.5861 -7.5861 -7.5825 -7.5824 -7.5824 -7.5824 -7.5809 -7.5809 -7.5809 -7.5808 -7.5777 -7.5776 -7.5775 -7.5775 -7.5593 -7.5593 -7.5588 -7.5588 -7.1512 -7.1510 -7.1509 -7.1508 -7.1466 -7.1466 -7.1464 -7.1464 -7.1245 -7.1234 -7.1234 -7.1232 -7.1195 -7.1195 -7.1194 -7.1194 -7.1185 -7.1179 -7.1176 -7.1173 -7.1141 -7.1140 -7.1135 -7.1132 -7.1044 -7.1043 -7.1043 -7.1037 -7.1037 -7.1036 -7.1036 -7.1033 -7.0925 -7.0925 -7.0924 -7.0924 -0.4628 -0.4628 -0.4627 -0.4627 0.1870 0.1870 0.1871 0.1871 0.5741 0.5742 0.5744 0.5744 3.3336 3.3337 3.3381 3.3381 3.4554 3.4556 3.4596 3.4596 4.7240 4.7244 4.7249 4.7254 5.7499 5.7499 5.7500 5.7511 5.8445 5.8463 5.8467 5.8471 6.4532 6.4572 6.4574 6.4583 6.7381 6.7398 6.7429 6.7479 7.0108 7.0158 7.0221 7.0246 7.2256 7.2342 7.2345 7.2362 8.2421 8.2443 8.2466 8.2476 8.3826 8.3835 8.3878 8.3909 8.7162 8.7209 8.7234 8.7257 9.8629 9.8636 9.8690 9.8706 10.1860 10.1884 10.1931 10.1935 11.2698 11.2731 11.2749 11.2797 11.7356 11.7418 11.7497 11.7571 11.9051 11.9059 11.9170 11.9210 12.3561 12.3631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9461 0.9036 0.9016 0.8899 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 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 0.2887-0.2827 ( 18706 PWs) bands (ev): -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9685 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.9683 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6945 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -68.6943 -35.9095 -35.9094 -35.9094 -35.9094 -35.9091 -35.9091 -35.9082 -35.9082 -35.9081 -35.9081 -35.9080 -35.9080 -35.6409 -35.6407 -35.6397 -35.6395 -35.6385 -35.6382 -35.6367 -35.6365 -35.6359 -35.6355 -35.6353 -35.6347 -35.6248 -35.6246 -35.6239 -35.6237 -35.6230 -35.6227 -35.6221 -35.6219 -35.6215 -35.6212 -35.6212 -35.6211 -35.6172 -35.6171 -35.6168 -35.6167 -35.6156 -35.6155 -35.6154 -35.6152 -35.6150 -35.6149 -35.6148 -35.6146 -35.3533 -35.3533 -35.3532 -35.3532 -35.3531 -35.3531 -35.3503 -35.3503 -35.3502 -35.3502 -35.3500 -35.3500 -35.3426 -35.3426 -35.3425 -35.3425 -35.3422 -35.3422 -35.3421 -35.3420 -35.3419 -35.3419 -35.3416 -35.3416 -7.6026 -7.6026 -7.6019 -7.6019 -7.5863 -7.5862 -7.5859 -7.5859 -7.5850 -7.5850 -7.5832 -7.5830 -7.5822 -7.5822 -7.5785 -7.5785 -7.5781 -7.5780 -7.5769 -7.5766 -7.5607 -7.5604 -7.5579 -7.5575 -7.1530 -7.1530 -7.1524 -7.1523 -7.1490 -7.1489 -7.1480 -7.1479 -7.1311 -7.1311 -7.1276 -7.1272 -7.1245 -7.1245 -7.1228 -7.1226 -7.1144 -7.1144 -7.1129 -7.1129 -7.1083 -7.1080 -7.1061 -7.1061 -7.1020 -7.1019 -7.1015 -7.1014 -7.1013 -7.1013 -7.1003 -7.1002 -7.0942 -7.0942 -7.0906 -7.0906 -1.2884 -1.2884 -0.1619 -0.1619 0.1383 0.1383 0.4886 0.4887 1.4293 1.4294 1.6400 1.6402 2.3029 2.3034 2.8858 2.8868 3.7888 3.7899 3.9472 3.9524 3.9592 3.9646 4.2272 4.2284 4.6160 4.6172 5.0891 5.0898 5.3279 5.3327 5.3735 5.3757 5.7130 5.7141 5.9724 5.9757 6.6051 6.6066 6.9679 6.9715 7.0923 7.0967 8.0424 8.0477 8.1710 8.1756 8.3859 8.3919 8.9081 8.9123 9.0144 9.0230 9.0347 9.0372 9.1452 9.1498 9.2890 9.2932 9.7562 9.7669 9.9451 9.9475 10.1627 10.1744 10.3655 10.3825 10.5532 10.5588 10.6225 10.6297 10.7734 10.7751 10.8679 10.8702 11.3888 11.3975 11.4213 11.4276 11.9306 11.9334 12.1857 12.1906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 7.2646 ev ! total energy = -2546.83223535 Ry Harris-Foulkes estimate = -2546.83223535 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1832.42361892 Ry hartree contribution = 980.76168243 Ry xc contribution = -471.87932599 Ry ewald contribution = -1223.29033582 Ry smearing contrib. (-TS) = -0.00063705 Ry convergence has been achieved in 9 iterations Writing output data file Mg2Ga.save init_run : 12.16s CPU 8.08s WALL ( 1 calls) electrons : 311.69s CPU 236.22s WALL ( 1 calls) Called by init_run: wfcinit : 10.53s CPU 7.08s WALL ( 1 calls) potinit : 0.34s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 243.13s CPU 199.65s WALL ( 10 calls) sum_band : 63.60s CPU 33.76s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.38s CPU 0.20s WALL ( 10 calls) newd : 4.34s CPU 2.49s WALL ( 10 calls) mix_rho : 0.27s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.28s WALL ( 273 calls) cegterg : 236.70s CPU 196.28s WALL ( 130 calls) Called by sum_band: sum_band:bec : 4.40s CPU 2.23s WALL ( 130 calls) addusdens : 1.71s CPU 1.11s WALL ( 10 calls) Called by *egterg: h_psi : 159.78s CPU 117.96s WALL ( 544 calls) s_psi : 9.14s CPU 9.09s WALL ( 544 calls) g_psi : 0.14s CPU 0.15s WALL ( 401 calls) cdiaghg : 50.34s CPU 50.51s WALL ( 518 calls) cegterg:over : 9.58s CPU 9.54s WALL ( 401 calls) cegterg:upda : 6.18s CPU 6.13s WALL ( 401 calls) cegterg:last : 3.09s CPU 3.06s WALL ( 130 calls) cdiaghg:chol : 2.10s CPU 2.15s WALL ( 518 calls) cdiaghg:inve : 1.84s CPU 1.77s WALL ( 518 calls) cdiaghg:para : 3.63s CPU 3.80s WALL ( 1036 calls) Called by h_psi: h_psi:vloc : 142.46s CPU 100.94s WALL ( 544 calls) h_psi:vnl : 16.76s CPU 16.56s WALL ( 544 calls) add_vuspsi : 7.91s CPU 7.93s WALL ( 544 calls) General routines calbec : 17.86s CPU 13.21s WALL ( 674 calls) fft : 1.18s CPU 0.61s WALL ( 304 calls) ffts : 0.18s CPU 0.09s WALL ( 80 calls) fftw : 179.11s CPU 118.89s WALL ( 368724 calls) interpolate : 0.43s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 118.03s CPU 83.07s WALL ( 369108 calls) PWSCF : 5m38.00s CPU 4m21.85s WALL This run was terminated on: 8: 4:52 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=