Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:59 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 90 54 15 13378 6372 903 Max 91 55 16 13392 6417 917 Sum 3241 1969 547 481783 230167 32677 bravais-lattice index = 14 lattice parameter (alat) = 11.0271 a.u. unit-cell volume = 3760.5068 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 240.00 number of Kohn-Sham states= 288 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)= 11.027118 celldm(2)= 1.000000 celldm(3)= 3.238394 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 3.238394 ) 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 0.308795 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ca 10.00 40.07800 Ca( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 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 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] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1029317), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1029317), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1029317), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1029317), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.1029317), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 481783 G-vectors FFT dimensions: ( 72, 72, 225) Smooth grid: 230167 G-vectors FFT dimensions: ( 54, 54, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.29 Mb ( 1660, 288) NL pseudopotentials 6.28 Mb ( 830, 496) Each V/rho on FFT grid 0.55 Mb ( 36288) Each G-vector array 0.10 Mb ( 13380) G-vector shells 0.05 Mb ( 6368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.18 Mb ( 1660, 1152) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 4.36 Mb ( 496, 2, 288) Arrays for rho mixing 4.43 Mb ( 36288, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 239.94639, renormalised to 240.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 11.1 total cpu time spent up to now is 156.0 secs total energy = -2627.98662904 Ry Harris-Foulkes estimate = -2628.07363268 Ry estimated scf accuracy < 0.14326237 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 7.1 total cpu time spent up to now is 217.8 secs total energy = -2627.92005470 Ry Harris-Foulkes estimate = -2628.11835112 Ry estimated scf accuracy < 0.62916402 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 7.8 total cpu time spent up to now is 271.7 secs total energy = -2627.99153966 Ry Harris-Foulkes estimate = -2628.09880758 Ry estimated scf accuracy < 0.55837052 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 6.7 total cpu time spent up to now is 313.3 secs total energy = -2628.03976567 Ry Harris-Foulkes estimate = -2628.04240683 Ry estimated scf accuracy < 0.00514907 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 9.3 total cpu time spent up to now is 391.1 secs total energy = -2627.99547771 Ry Harris-Foulkes estimate = -2628.09836648 Ry estimated scf accuracy < 2.50564715 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 10.0 total cpu time spent up to now is 459.7 secs total energy = -2628.04302493 Ry Harris-Foulkes estimate = -2628.04346283 Ry estimated scf accuracy < 0.00171819 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 3.8 total cpu time spent up to now is 491.7 secs total energy = -2628.04317722 Ry Harris-Foulkes estimate = -2628.04321466 Ry estimated scf accuracy < 0.00017805 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 4.6 total cpu time spent up to now is 532.6 secs total energy = -2628.04321663 Ry Harris-Foulkes estimate = -2628.04322004 Ry estimated scf accuracy < 0.00000874 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 4.1 total cpu time spent up to now is 571.1 secs total energy = -2628.04321819 Ry Harris-Foulkes estimate = -2628.04321891 Ry estimated scf accuracy < 0.00000179 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-10, avg # of iterations = 5.1 total cpu time spent up to now is 610.0 secs total energy = -2628.04321846 Ry Harris-Foulkes estimate = -2628.04321914 Ry estimated scf accuracy < 0.00000187 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-10, avg # of iterations = 3.6 total cpu time spent up to now is 642.0 secs total energy = -2628.04321877 Ry Harris-Foulkes estimate = -2628.04321878 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 5.0 total cpu time spent up to now is 703.5 secs total energy = -2628.04321881 Ry Harris-Foulkes estimate = -2628.04321882 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-12, avg # of iterations = 3.4 total cpu time spent up to now is 734.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28941 PWs) bands (ev): -68.5300 -68.5300 -68.5299 -68.5299 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.4593 -68.4593 -68.4593 -68.4593 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4117 -68.4117 -68.4117 -68.4117 -68.4115 -68.4115 -68.4115 -68.4115 -35.4759 -35.4759 -35.4759 -35.4759 -35.4728 -35.4728 -35.4727 -35.4727 -35.4549 -35.4549 -35.4548 -35.4548 -35.4062 -35.4062 -35.4061 -35.4061 -35.4021 -35.4021 -35.4021 -35.4021 -35.3861 -35.3861 -35.3861 -35.3861 -35.3532 -35.3532 -35.3527 -35.3527 -35.3499 -35.3499 -35.3494 -35.3494 -35.2031 -35.2031 -35.2031 -35.2031 -35.1937 -35.1937 -35.1937 -35.1937 -35.1771 -35.1771 -35.1771 -35.1771 -35.1715 -35.1715 -35.1714 -35.1714 -35.1635 -35.1635 -35.1634 -35.1634 -35.1616 -35.1616 -35.1615 -35.1615 -35.1338 -35.1338 -35.1338 -35.1338 -35.1222 -35.1222 -35.1221 -35.1221 -35.1092 -35.1092 -35.1092 -35.1092 -35.1066 -35.1066 -35.1063 -35.1063 -35.0932 -35.0932 -35.0931 -35.0931 -35.0901 -35.0901 -35.0900 -35.0900 -35.0677 -35.0677 -35.0661 -35.0661 -35.0639 -35.0639 -35.0625 -35.0625 -35.0569 -35.0569 -35.0564 -35.0564 -35.0547 -35.0547 -35.0542 -35.0542 -34.1919 -34.1919 -34.1912 -34.1912 -34.1842 -34.1842 -34.1833 -34.1833 -34.1473 -34.1473 -34.1466 -34.1466 -34.1384 -34.1384 -34.1378 -34.1378 -15.5156 -15.5156 -15.5123 -15.5123 -15.5018 -15.5018 -15.4952 -15.4952 -15.4467 -15.4467 -15.4339 -15.4339 -15.4198 -15.4198 -15.4098 -15.4098 -15.1489 -15.1489 -15.1482 -15.1482 -15.1446 -15.1446 -15.1411 -15.1411 -15.1388 -15.1388 -15.1362 -15.1362 -15.1131 -15.1131 -15.0923 -15.0923 -15.0799 -15.0799 -15.0646 -15.0646 -15.0327 -15.0327 -15.0319 -15.0319 -15.0295 -15.0295 -15.0277 -15.0277 -15.0226 -15.0226 -15.0190 -15.0190 0.5048 0.5048 0.8949 0.8949 0.9761 0.9761 1.8456 1.8456 2.6844 2.6844 4.2112 4.2112 4.2555 4.2555 5.4842 5.4842 5.5571 5.5571 5.5623 5.5623 5.6018 5.6018 5.7839 5.7839 5.7901 5.7901 5.8135 5.8135 5.9017 5.9017 5.9064 5.9064 5.9306 5.9306 6.3151 6.3151 6.4685 6.4685 6.4780 6.4780 6.5248 6.5248 6.5342 6.5342 6.5364 6.5364 6.5394 6.5394 6.7508 6.7508 6.7513 6.7513 6.7526 6.7526 6.7631 6.7631 6.8811 6.8811 6.8848 6.8848 7.0737 7.0737 7.4354 7.4354 7.5829 7.5829 7.5923 7.5923 7.6476 7.6476 7.7415 7.7415 7.7435 7.7435 7.9846 7.9846 8.0557 8.0557 8.0643 8.0643 8.7830 8.7830 9.1547 9.1547 9.2878 9.2878 9.8217 9.8217 9.8321 9.8321 9.8682 9.8682 9.9068 9.9068 9.9456 9.9456 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1029 ( 28845 PWs) bands (ev): -68.5299 -68.5299 -68.5299 -68.5299 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.5246 -68.4593 -68.4593 -68.4593 -68.4593 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4535 -68.4117 -68.4117 -68.4117 -68.4117 -68.4115 -68.4115 -68.4115 -68.4115 -35.4759 -35.4759 -35.4759 -35.4759 -35.4728 -35.4728 -35.4727 -35.4727 -35.4548 -35.4548 -35.4548 -35.4548 -35.4062 -35.4062 -35.4061 -35.4061 -35.4021 -35.4021 -35.4021 -35.4021 -35.3861 -35.3861 -35.3861 -35.3861 -35.3530 -35.3530 -35.3528 -35.3528 -35.3497 -35.3497 -35.3495 -35.3495 -35.2031 -35.2031 -35.2031 -35.2031 -35.1937 -35.1937 -35.1937 -35.1937 -35.1771 -35.1771 -35.1770 -35.1770 -35.1714 -35.1714 -35.1714 -35.1714 -35.1634 -35.1634 -35.1634 -35.1634 -35.1615 -35.1615 -35.1615 -35.1615 -35.1338 -35.1338 -35.1338 -35.1338 -35.1222 -35.1222 -35.1221 -35.1221 -35.1091 -35.1091 -35.1091 -35.1091 -35.1065 -35.1065 -35.1063 -35.1063 -35.0931 -35.0931 -35.0931 -35.0931 -35.0900 -35.0900 -35.0900 -35.0900 -35.0674 -35.0674 -35.0666 -35.0666 -35.0634 -35.0634 -35.0627 -35.0627 -35.0568 -35.0568 -35.0565 -35.0565 -35.0545 -35.0545 -35.0543 -35.0543 -34.1917 -34.1917 -34.1913 -34.1913 -34.1840 -34.1840 -34.1835 -34.1835 -34.1471 -34.1471 -34.1467 -34.1467 -34.1382 -34.1382 -34.1380 -34.1380 -15.5150 -15.5150 -15.5134 -15.5134 -15.5000 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9.5399 9.8825 9.8825 9.8928 9.8928 9.9559 9.9559 9.9709 9.9709 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 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9.6875 9.6875 9.7389 9.7389 9.8121 9.8121 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 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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 k = 0.0000-0.5774 0.0000 ( 28690 PWs) bands (ev): -68.5282 -68.5282 -68.5281 -68.5281 -68.5264 -68.5264 -68.5263 -68.5263 -68.5246 -68.5246 -68.5246 -68.5246 -68.4576 -68.4576 -68.4575 -68.4575 -68.4552 -68.4552 -68.4552 -68.4552 -68.4535 -68.4535 -68.4535 -68.4535 -68.4116 -68.4116 -68.4116 -68.4116 -68.4115 -68.4115 -68.4114 -68.4114 -35.4737 -35.4737 -35.4737 -35.4737 -35.4668 -35.4668 -35.4667 -35.4667 -35.4608 -35.4608 -35.4608 -35.4608 -35.4035 -35.4035 -35.4035 -35.4035 -35.3979 -35.3979 -35.3979 -35.3979 -35.3900 -35.3900 -35.3900 -35.3900 -35.3530 -35.3530 -35.3528 -35.3528 -35.3504 -35.3504 -35.3502 -35.3502 -35.1977 -35.1977 -35.1976 -35.1976 -35.1855 -35.1855 -35.1855 -35.1855 -35.1777 -35.1777 -35.1777 -35.1777 -35.1741 -35.1741 -35.1740 -35.1740 -35.1723 -35.1723 -35.1723 -35.1723 -35.1651 -35.1651 -35.1651 -35.1651 -35.1290 -35.1290 -35.1290 -35.1290 -35.1171 -35.1171 -35.1171 -35.1171 -35.1082 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9.5681 9.5681 9.5864 9.5864 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 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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 ( 28781 PWs) bands (ev): -68.5282 -68.5282 -68.5281 -68.5281 -68.5264 -68.5264 -68.5263 -68.5263 -68.5246 -68.5246 -68.5246 -68.5246 -68.4576 -68.4576 -68.4576 -68.4576 -68.4552 -68.4552 -68.4552 -68.4552 -68.4535 -68.4535 -68.4535 -68.4535 -68.4117 -68.4117 -68.4116 -68.4116 -68.4115 -68.4115 -68.4115 -68.4115 -35.4736 -35.4736 -35.4735 -35.4735 -35.4671 -35.4671 -35.4670 -35.4670 -35.4607 -35.4607 -35.4607 -35.4607 -35.4035 -35.4035 -35.4032 -35.4032 -35.3985 -35.3985 -35.3977 -35.3977 -35.3901 -35.3901 -35.3897 -35.3897 -35.3530 -35.3530 -35.3528 -35.3528 -35.3504 -35.3504 -35.3502 -35.3502 -35.1974 -35.1974 -35.1973 -35.1973 -35.1870 -35.1870 -35.1869 -35.1869 -35.1770 -35.1770 -35.1769 -35.1769 -35.1745 -35.1745 -35.1744 -35.1744 -35.1701 -35.1701 -35.1700 -35.1700 -35.1667 -35.1667 -35.1666 -35.1666 -35.1300 -35.1300 -35.1272 -35.1272 -35.1199 -35.1199 -35.1152 -35.1152 -35.1096 -35.1096 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-35.4035 -35.4035 -35.4032 -35.4032 -35.3985 -35.3985 -35.3977 -35.3977 -35.3901 -35.3901 -35.3897 -35.3897 -35.3530 -35.3530 -35.3529 -35.3529 -35.3504 -35.3504 -35.3503 -35.3503 -35.1974 -35.1974 -35.1973 -35.1973 -35.1870 -35.1870 -35.1869 -35.1869 -35.1770 -35.1770 -35.1769 -35.1769 -35.1745 -35.1745 -35.1744 -35.1744 -35.1701 -35.1701 -35.1700 -35.1700 -35.1667 -35.1667 -35.1666 -35.1666 -35.1300 -35.1300 -35.1272 -35.1272 -35.1199 -35.1199 -35.1152 -35.1152 -35.1096 -35.1096 -35.1078 -35.1078 -35.1063 -35.1063 -35.1040 -35.1040 -35.1002 -35.1002 -35.0998 -35.0998 -35.0975 -35.0975 -35.0957 -35.0957 -35.0671 -35.0671 -35.0662 -35.0662 -35.0637 -35.0637 -35.0633 -35.0633 -35.0568 -35.0568 -35.0567 -35.0567 -35.0544 -35.0544 -35.0543 -35.0543 -34.1887 -34.1887 -34.1887 -34.1887 -34.1807 -34.1807 -34.1806 -34.1806 -34.1499 -34.1499 -34.1498 -34.1498 -34.1406 -34.1406 -34.1406 -34.1406 -15.5042 -15.5042 -15.5038 -15.5038 -15.4836 -15.4836 -15.4820 -15.4820 -15.4642 -15.4642 -15.4603 -15.4603 -15.4398 -15.4398 -15.4340 -15.4340 -15.1566 -15.1566 -15.1547 -15.1547 -15.1536 -15.1536 -15.1304 -15.1304 -15.1145 -15.1145 -15.1071 -15.1071 -15.0998 -15.0998 -15.0915 -15.0915 -15.0813 -15.0813 -15.0621 -15.0621 -15.0559 -15.0559 -15.0430 -15.0430 -15.0318 -15.0318 -15.0271 -15.0271 -15.0233 -15.0233 -15.0123 -15.0123 1.5963 1.5963 1.7139 1.7139 2.1902 2.1902 2.4703 2.4703 2.9457 2.9457 2.9715 2.9715 3.2181 3.2181 3.4012 3.4012 3.9121 3.9121 4.0358 4.0358 4.1895 4.1895 4.3719 4.3719 4.4120 4.4120 4.7242 4.7242 5.2596 5.2596 5.5726 5.5726 5.9270 5.9270 6.1628 6.1628 6.2640 6.2640 6.7239 6.7239 6.8684 6.8684 6.9131 6.9131 6.9313 6.9313 7.0673 7.0673 7.1043 7.1043 7.2633 7.2633 7.2783 7.2783 7.3216 7.3216 7.5523 7.5523 7.6707 7.6707 7.6831 7.6831 7.8749 7.8749 8.0400 8.0400 8.2263 8.2263 8.4430 8.4430 8.4657 8.4657 8.6523 8.6523 8.7053 8.7053 8.7516 8.7516 8.7785 8.7785 9.1040 9.1040 9.2029 9.2029 9.3389 9.3389 9.3626 9.3626 9.4692 9.4692 9.4787 9.4787 9.7517 9.7518 9.8231 9.8231 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9990 0.9990 0.0422 0.0422 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1029 ( 28812 PWs) bands (ev): -68.5293 -68.5293 -68.5292 -68.5292 -68.5253 -68.5253 -68.5252 -68.5252 -68.5246 -68.5246 -68.5246 -68.5246 -68.4586 -68.4586 -68.4586 -68.4586 -68.4542 -68.4542 -68.4542 -68.4542 -68.4535 -68.4535 -68.4535 -68.4535 -68.4117 -68.4117 -68.4116 -68.4116 -68.4115 -68.4115 -68.4115 -68.4115 -35.4745 -35.4745 -35.4744 -35.4744 -35.4710 -35.4710 -35.4709 -35.4709 -35.4570 -35.4570 -35.4569 -35.4569 -35.4045 -35.4045 -35.4045 -35.4045 -35.4008 -35.4008 -35.4008 -35.4008 -35.3876 -35.3876 -35.3876 -35.3876 -35.3530 -35.3530 -35.3528 -35.3528 -35.3500 -35.3500 -35.3499 -35.3499 -35.2004 -35.2004 -35.2003 -35.2003 -35.1913 -35.1913 -35.1912 -35.1912 -35.1765 -35.1765 -35.1765 -35.1765 -35.1726 -35.1726 -35.1725 -35.1725 -35.1666 -35.1666 -35.1666 -35.1666 -35.1640 -35.1640 -35.1640 -35.1640 -35.1314 -35.1314 -35.1314 -35.1314 -35.1203 -35.1203 -35.1203 -35.1203 -35.1089 -35.1089 -35.1088 -35.1088 -35.1061 -35.1061 -35.1061 -35.1061 -35.0957 -35.0957 -35.0956 -35.0956 -35.0933 -35.0933 -35.0933 -35.0933 -35.0671 -35.0671 -35.0666 -35.0666 -35.0635 -35.0635 -35.0630 -35.0630 -35.0568 -35.0568 -35.0566 -35.0566 -35.0545 -35.0545 -35.0543 -35.0543 -34.1902 -34.1902 -34.1900 -34.1900 -34.1824 -34.1824 -34.1821 -34.1821 -34.1485 -34.1485 -34.1482 -34.1482 -34.1394 -34.1394 -34.1392 -34.1392 -15.5103 -15.5103 -15.5091 -15.5091 -15.4938 -15.4938 -15.4910 -15.4910 -15.4525 -15.4525 -15.4478 -15.4478 -15.4263 -15.4263 -15.4231 -15.4231 -15.1526 -15.1526 -15.1515 -15.1515 -15.1433 -15.1433 -15.1393 -15.1393 -15.1298 -15.1298 -15.1268 -15.1268 -15.1029 -15.1029 -15.0952 -15.0952 -15.0742 -15.0742 -15.0674 -15.0674 -15.0408 -15.0408 -15.0375 -15.0375 -15.0287 -15.0287 -15.0266 -15.0266 -15.0212 -15.0212 -15.0200 -15.0200 0.9250 0.9250 1.0622 1.0622 1.5955 1.5955 1.9327 1.9327 3.2442 3.2442 3.6129 3.6129 3.8555 3.8555 3.9952 3.9952 4.2980 4.2980 4.4862 4.4862 5.2388 5.2388 5.3064 5.3064 5.3760 5.3760 5.5062 5.5062 5.6433 5.6433 5.6435 5.6435 5.7781 5.7781 5.8017 5.8017 5.9259 5.9259 6.1210 6.1210 6.3841 6.3841 6.5871 6.5871 6.7974 6.7974 6.9635 6.9635 7.0812 7.0812 7.2565 7.2565 7.2837 7.2837 7.3507 7.3507 7.4815 7.4815 7.6701 7.6701 7.6772 7.6772 7.6995 7.6995 7.7515 7.7515 7.9125 7.9125 8.1014 8.1014 8.1030 8.1030 8.1575 8.1575 8.2143 8.2143 8.4821 8.4821 8.5770 8.5770 9.1649 9.1649 9.3078 9.3078 9.5279 9.5279 9.5692 9.5692 9.6183 9.6183 9.6875 9.6875 9.7389 9.7389 9.8121 9.8121 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0248 ev ! total energy = -2628.04321881 Ry Harris-Foulkes estimate = -2628.04321882 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1936.06337360 Ry hartree contribution = 958.86988876 Ry xc contribution = -379.01114798 Ry ewald contribution = -1271.83787391 Ry smearing contrib. (-TS) = -0.00071207 Ry convergence has been achieved in 13 iterations Writing output data file CaMg2.save init_run : 15.04s CPU 10.77s WALL ( 1 calls) electrons : 885.32s CPU 722.29s WALL ( 1 calls) Called by init_run: wfcinit : 12.24s CPU 8.93s WALL ( 1 calls) potinit : 0.42s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 727.20s CPU 638.04s WALL ( 14 calls) sum_band : 145.16s CPU 76.44s WALL ( 14 calls) v_of_rho : 0.76s CPU 0.39s WALL ( 14 calls) v_h : 0.05s CPU 0.03s WALL ( 14 calls) v_xc : 0.72s CPU 0.36s WALL ( 14 calls) newd : 11.74s CPU 7.19s WALL ( 14 calls) mix_rho : 0.61s CPU 0.31s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.26s CPU 1.20s WALL ( 261 calls) cegterg : 703.42s CPU 625.50s WALL ( 126 calls) Called by sum_band: sum_band:bec : 6.02s CPU 3.05s WALL ( 126 calls) addusdens : 8.24s CPU 5.73s WALL ( 14 calls) Called by *egterg: h_psi : 312.64s CPU 231.24s WALL ( 954 calls) s_psi : 31.74s CPU 31.72s WALL ( 954 calls) g_psi : 1.02s CPU 1.00s WALL ( 819 calls) cdiaghg : 243.79s CPU 247.57s WALL ( 936 calls) cegterg:over : 44.03s CPU 43.99s WALL ( 819 calls) cegterg:upda : 39.20s CPU 42.06s WALL ( 819 calls) cegterg:last : 14.11s CPU 14.18s WALL ( 126 calls) cdiaghg:chol : 16.68s CPU 17.06s WALL ( 936 calls) cdiaghg:inve : 13.04s CPU 13.27s WALL ( 936 calls) cdiaghg:para : 28.84s CPU 28.95s WALL ( 1872 calls) Called by h_psi: h_psi:vloc : 250.55s CPU 169.74s WALL ( 954 calls) h_psi:vnl : 59.11s CPU 59.20s WALL ( 954 calls) add_vuspsi : 29.28s CPU 29.37s WALL ( 954 calls) General routines calbec : 60.14s CPU 45.22s WALL ( 1080 calls) fft : 2.02s CPU 1.05s WALL ( 428 calls) ffts : 0.28s CPU 0.16s WALL ( 112 calls) fftw : 311.41s CPU 193.79s WALL ( 491860 calls) interpolate : 0.70s CPU 0.38s WALL ( 112 calls) Parallel routines fft_scatter : 78.09s CPU 61.12s WALL ( 492400 calls) PWSCF : 15m11.57s CPU 12m28.60s WALL This run was terminated on: 0:39:27 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=