Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:34:54 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 file Be.rel-pbe-s-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 85 31 8 6484 1458 218 Max 87 32 9 6489 1486 229 Sum 3067 1147 313 233521 53079 8065 bravais-lattice index = 14 lattice parameter (alat) = 7.1451 a.u. unit-cell volume = 537.7204 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.145054 celldm(2)= 1.000000 celldm(3)= 1.702195 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 1.702195 ) 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 0.587477 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 3 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Mg 10.00 24.30500 Mg( 1.00) Be 4.00 9.01220 Be( 1.00) As 5.00 74.92160 As( 1.00) 12 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 = 2 180 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1468692), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2937383), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1468692), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2937383), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1468692), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2937383), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1468692), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2937383), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1468692), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2937383), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1468692), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2937383), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1468692), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2937383), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1468692), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2937383), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1468692), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2937383), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1468692), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2937383), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1468692), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1468692), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1468692), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1468692), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1468692), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 233521 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 53079 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 388, 36) NL pseudopotentials 0.21 Mb ( 194, 70) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6489) G-vector shells 0.02 Mb ( 2804) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 388, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.08 Mb ( 70, 2, 36) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 27.99831, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 29.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -226.57058173 Ry Harris-Foulkes estimate = -226.68920038 Ry estimated scf accuracy < 0.18728073 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 11.3 secs total energy = -226.56210460 Ry Harris-Foulkes estimate = -226.71350223 Ry estimated scf accuracy < 0.34194982 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 2.4 total cpu time spent up to now is 14.1 secs total energy = -226.63827540 Ry Harris-Foulkes estimate = -226.64396742 Ry estimated scf accuracy < 0.01532015 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 2.7 total cpu time spent up to now is 16.9 secs total energy = -226.64122110 Ry Harris-Foulkes estimate = -226.64122063 Ry estimated scf accuracy < 0.00019451 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-07, avg # of iterations = 5.1 total cpu time spent up to now is 20.8 secs total energy = -226.64129220 Ry Harris-Foulkes estimate = -226.64129146 Ry estimated scf accuracy < 0.00000429 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 23.6 secs total energy = -226.64129311 Ry Harris-Foulkes estimate = -226.64129310 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 2.9 total cpu time spent up to now is 26.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6593 PWs) bands (ev): -93.7149 -93.7149 -93.7140 -93.7140 -69.4764 -69.4764 -36.4294 -36.4294 -36.1410 -36.1410 -36.1407 -36.1407 -5.6892 -5.6892 -4.0207 -4.0207 0.6110 0.6110 5.6403 5.6403 5.7938 5.7938 6.8514 6.8514 7.3231 7.3231 7.4933 7.4933 9.7327 9.7327 9.8460 9.8460 10.6590 10.6591 10.6632 10.6634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1469 ( 6581 PWs) bands (ev): -93.7149 -93.7149 -93.7139 -93.7139 -69.4764 -69.4764 -36.4293 -36.4293 -36.1410 -36.1410 -36.1407 -36.1407 -5.5535 -5.5535 -4.3231 -4.3231 1.2980 1.2980 5.3306 5.3306 5.7192 5.7192 5.8720 5.8720 7.1371 7.1371 7.3489 7.3489 9.8756 9.8756 10.5781 10.5781 10.6976 10.6976 10.7084 10.7084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2937 ( 6646 PWs) bands (ev): -93.7149 -93.7149 -93.7140 -93.7140 -69.4764 -69.4764 -36.4294 -36.4294 -36.1410 -36.1410 -36.1408 -36.1408 -5.3322 -5.3322 -4.6891 -4.6891 2.5673 2.5673 3.5929 3.5929 5.8114 5.8114 5.9663 5.9663 6.9805 6.9805 7.1894 7.1894 10.1138 10.1138 10.2316 10.2316 10.9267 10.9267 10.9361 10.9361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6617 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4763 -69.4763 -36.4296 -36.4296 -36.1413 -36.1413 -36.1407 -36.1407 -5.5332 -5.5332 -3.9099 -3.9099 0.7966 0.7966 4.5703 4.5703 5.3346 5.3346 6.1597 6.1597 6.9097 6.9097 7.1759 7.1759 9.9193 9.9193 10.0032 10.0032 10.5607 10.5607 11.2216 11.2216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1469 ( 6624 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4764 -69.4764 -36.4296 -36.4296 -36.1413 -36.1413 -36.1407 -36.1407 -5.4007 -5.4007 -4.1984 -4.1984 1.4558 1.4558 4.5256 4.5256 5.3887 5.3887 5.4502 5.4502 6.3038 6.3038 6.9808 6.9808 9.9086 9.9086 10.5415 10.5415 11.0122 11.0122 11.1973 11.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2937 ( 6618 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4763 -69.4763 -36.4296 -36.4296 -36.1413 -36.1413 -36.1407 -36.1407 -5.1872 -5.1872 -4.5482 -4.5482 2.7063 2.7063 3.4313 3.4313 5.2287 5.2287 5.5312 5.5312 5.8357 5.8357 6.7518 6.7518 10.1453 10.1453 10.3318 10.3318 11.3450 11.3450 11.4908 11.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6624 PWs) bands (ev): -93.7148 -93.7148 -93.7141 -93.7141 -69.4763 -69.4763 -36.4300 -36.4300 -36.1421 -36.1421 -36.1408 -36.1408 -5.0884 -5.0884 -3.6336 -3.6336 1.3392 1.3392 2.8605 2.8605 4.3344 4.3344 4.6780 4.6780 6.2759 6.2759 6.6112 6.6112 9.2482 9.2482 10.1517 10.1517 10.8054 10.8054 11.3672 11.3673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1469 ( 6622 PWs) bands (ev): -93.7148 -93.7148 -93.7141 -93.7141 -69.4763 -69.4763 -36.4300 -36.4300 -36.1421 -36.1421 -36.1408 -36.1408 -4.9662 -4.9662 -3.8760 -3.8760 1.8344 1.8344 3.0565 3.0565 3.8652 3.8652 4.7606 4.7606 5.9547 5.9547 6.3890 6.3890 9.1786 9.1786 9.9729 9.9729 10.5820 10.5820 11.9466 11.9466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2937 ( 6602 PWs) bands (ev): -93.7148 -93.7148 -93.7141 -93.7141 -69.4763 -69.4763 -36.4300 -36.4300 -36.1421 -36.1421 -36.1408 -36.1408 -4.7785 -4.7785 -4.1688 -4.1688 2.4832 2.4832 2.9540 2.9540 4.0471 4.0471 4.8687 4.8687 4.9805 4.9805 6.1270 6.1270 9.2504 9.2504 9.7237 9.7237 10.9279 10.9279 11.7716 11.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6644 PWs) bands (ev): -93.7146 -93.7146 -93.7142 -93.7142 -69.4763 -69.4763 -36.4304 -36.4304 -36.1430 -36.1430 -36.1409 -36.1409 -4.4547 -4.4547 -3.4047 -3.4047 1.5823 1.5823 2.2017 2.2017 2.8342 2.8342 4.1845 4.1845 5.1244 5.1244 6.1493 6.1493 8.7031 8.7031 10.1207 10.1207 10.5729 10.5729 11.3359 11.3360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1469 ( 6621 PWs) bands (ev): -93.7146 -93.7146 -93.7142 -93.7142 -69.4763 -69.4763 -36.4304 -36.4304 -36.1429 -36.1429 -36.1408 -36.1408 -4.3554 -4.3554 -3.5541 -3.5541 1.4367 1.4367 2.3429 2.3429 2.9728 2.9728 4.2778 4.2778 5.4687 5.4687 5.9203 5.9203 8.7347 8.7347 9.4530 9.4530 9.9660 9.9660 11.4053 11.4053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2937 ( 6632 PWs) bands (ev): -93.7146 -93.7146 -93.7142 -93.7142 -69.4763 -69.4763 -36.4304 -36.4304 -36.1430 -36.1430 -36.1408 -36.1408 -4.2208 -4.2208 -3.7292 -3.7292 1.3590 1.3590 2.0047 2.0047 4.0408 4.0408 4.4095 4.4095 5.1367 5.1367 5.6620 5.6620 8.6267 8.6267 9.2236 9.2236 9.8562 9.8562 10.3372 10.3372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6656 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1433 -36.1433 -36.1409 -36.1409 -4.0160 -4.0160 -3.4377 -3.4377 1.1876 1.1876 2.1673 2.1673 2.9000 2.9000 4.0136 4.0136 4.2599 4.2599 5.9849 5.9849 8.5113 8.5113 10.2116 10.2116 10.2571 10.2571 11.1922 11.1922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1469 ( 6632 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1433 -36.1433 -36.1409 -36.1409 -3.9572 -3.9572 -3.4879 -3.4879 1.0134 1.0134 1.7049 1.7049 3.5574 3.5574 4.1123 4.1123 4.8832 4.8832 5.7443 5.7443 8.6747 8.6747 8.8425 8.8425 10.3407 10.3407 10.9934 10.9934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2937 ( 6624 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1433 -36.1433 -36.1408 -36.1408 -3.8781 -3.8781 -3.5592 -3.5592 0.9744 0.9744 1.2896 1.2896 4.2151 4.2151 4.4787 4.4787 5.1252 5.1252 5.5015 5.5015 8.6673 8.6673 8.7441 8.7441 9.5381 9.5381 9.6434 9.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6620 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4763 -69.4763 -36.4299 -36.4299 -36.1419 -36.1419 -36.1408 -36.1408 -5.2321 -5.2321 -3.7143 -3.7143 1.1615 1.1615 3.5003 3.5003 4.2247 4.2247 5.3133 5.3133 6.3408 6.3408 6.6186 6.6186 9.9981 9.9981 10.5035 10.5035 10.5274 10.5274 11.4201 11.4201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1469 ( 6629 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4763 -69.4763 -36.4299 -36.4299 -36.1419 -36.1419 -36.1408 -36.1408 -5.1074 -5.1074 -3.9708 -3.9708 1.7236 1.7236 3.5436 3.5436 4.2338 4.2338 5.0055 5.0055 6.0136 6.0136 6.1646 6.1646 9.7505 9.7505 10.5307 10.5307 10.8771 10.8771 11.5655 11.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2937 ( 6626 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4763 -69.4763 -36.4299 -36.4299 -36.1419 -36.1419 -36.1408 -36.1408 -4.9094 -4.9094 -4.2867 -4.2867 2.8699 2.8699 2.9435 2.9435 4.3613 4.3613 5.0137 5.0137 5.1150 5.1150 5.8530 5.8530 10.1461 10.1461 10.7408 10.7408 11.0839 11.0839 11.2925 11.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6626 PWs) bands (ev): -93.7147 -93.7147 -93.7141 -93.7141 -69.4763 -69.4763 -36.4303 -36.4303 -36.1427 -36.1427 -36.1409 -36.1409 -4.6839 -4.6839 -3.4473 -3.4473 1.8482 1.8482 2.2351 2.2351 3.1243 3.1243 4.1525 4.1525 5.5522 5.5522 5.7713 5.7713 9.4134 9.4134 10.2003 10.2003 11.3139 11.3139 11.4501 11.4501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1469 ( 6615 PWs) bands (ev): -93.7147 -93.7147 -93.7141 -93.7141 -69.4763 -69.4763 -36.4303 -36.4303 -36.1426 -36.1426 -36.1409 -36.1409 -4.5756 -4.5756 -3.6344 -3.6344 1.8377 1.8377 2.8179 2.8179 2.9074 2.9074 4.0951 4.0951 5.2471 5.2471 5.8922 5.8922 9.4679 9.4679 10.0979 10.0979 10.5754 10.5754 11.3322 11.3322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2937 ( 6610 PWs) bands (ev): -93.7147 -93.7147 -93.7141 -93.7141 -69.4763 -69.4763 -36.4303 -36.4303 -36.1426 -36.1426 -36.1409 -36.1409 -4.4155 -4.4155 -3.8648 -3.8648 1.8809 1.8809 2.5937 2.5937 3.6960 3.6960 4.2367 4.2367 4.9799 4.9799 5.3120 5.3120 9.3259 9.3259 10.3658 10.3658 10.8975 10.8975 11.0624 11.0624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6615 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1432 -36.1432 -36.1409 -36.1409 -4.0727 -4.0727 -3.3801 -3.3801 1.3928 1.3928 2.3846 2.3846 2.7775 2.7775 3.4431 3.4431 4.5819 4.5819 5.2547 5.2547 8.9466 8.9466 9.8576 9.8576 11.3923 11.3923 12.0371 12.0371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1469 ( 6621 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1432 -36.1432 -36.1409 -36.1409 -3.9993 -3.9993 -3.4599 -3.4599 1.2721 1.2721 1.9176 1.9176 3.1677 3.1677 3.8182 3.8182 4.8107 4.8107 5.2659 5.2659 9.3490 9.3490 9.5609 9.5609 10.5198 10.5198 11.1246 11.1247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2937 ( 6620 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1432 -36.1432 -36.1409 -36.1409 -3.9072 -3.9072 -3.5540 -3.5540 1.1729 1.1729 1.5969 1.5969 3.4913 3.4913 4.2402 4.2402 4.8448 4.8448 5.4216 5.4216 8.8951 8.8951 9.5134 9.5134 10.2987 10.2987 10.4650 10.4650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6610 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1431 -36.1431 -36.1410 -36.1410 -4.1207 -4.1207 -3.3319 -3.3319 1.9642 1.9642 2.0740 2.0740 2.6792 2.6792 3.3447 3.3447 4.4176 4.4176 4.9145 4.9145 8.4157 8.4157 11.8892 11.8892 11.9968 11.9968 12.2734 12.2734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1469 ( 6619 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1431 -36.1431 -36.1410 -36.1410 -4.0444 -4.0444 -3.4241 -3.4241 1.6708 1.6708 2.0117 2.0117 2.9429 2.9429 3.6295 3.6295 4.0664 4.0664 5.4255 5.4255 9.1153 9.1153 9.9539 9.9539 11.7491 11.7491 12.3215 12.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2937 ( 6606 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4305 -36.4305 -36.1431 -36.1431 -36.1410 -36.1410 -3.9339 -3.9339 -3.5510 -3.5510 1.5359 1.5359 1.9527 1.9527 2.8938 2.8938 3.6314 3.6314 4.6019 4.6019 5.5342 5.5342 9.1303 9.1303 10.2496 10.2496 11.1574 11.1574 11.2211 11.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6614 PWs) bands (ev): -93.7145 -93.7145 -93.7144 -93.7144 -69.4762 -69.4762 -36.4307 -36.4307 -36.1433 -36.1433 -36.1411 -36.1411 -3.7124 -3.7124 -3.4262 -3.4262 1.5284 1.5284 2.4293 2.4293 2.5259 2.5259 3.4327 3.4327 4.0170 4.0170 4.1899 4.1899 7.9708 7.9708 11.9513 11.9513 12.8087 12.8087 12.9463 12.9463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1469 ( 6628 PWs) bands (ev): -93.7145 -93.7145 -93.7144 -93.7144 -69.4762 -69.4762 -36.4307 -36.4307 -36.1433 -36.1433 -36.1411 -36.1411 -3.6760 -3.6760 -3.4446 -3.4446 1.5053 1.5053 2.0333 2.0333 2.2933 2.2933 3.5900 3.5900 4.2396 4.2396 4.8697 4.8697 8.7694 8.7694 10.4488 10.4488 11.0833 11.0833 12.2343 12.2344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2937 ( 6610 PWs) bands (ev): -93.7145 -93.7145 -93.7143 -93.7143 -69.4762 -69.4762 -36.4307 -36.4307 -36.1433 -36.1433 -36.1411 -36.1411 -3.6286 -3.6286 -3.4739 -3.4739 1.4672 1.4672 1.7040 1.7040 2.3841 2.3841 3.1539 3.1539 5.0486 5.0486 5.4380 5.4380 9.3712 9.3712 9.5721 9.5721 10.8009 10.8009 10.8648 10.8648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1469 ( 6624 PWs) bands (ev): -93.7148 -93.7148 -93.7140 -93.7140 -69.4764 -69.4764 -36.4296 -36.4296 -36.1413 -36.1413 -36.1407 -36.1407 -5.4012 -5.4012 -4.1975 -4.1975 1.4511 1.4511 4.4737 4.4737 5.4183 5.4183 5.6440 5.6440 6.1647 6.1647 6.9345 6.9345 9.9011 9.9011 10.3777 10.3777 10.9700 10.9701 11.4288 11.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1469 ( 6622 PWs) bands (ev): -93.7148 -93.7148 -93.7141 -93.7141 -69.4763 -69.4763 -36.4300 -36.4300 -36.1421 -36.1421 -36.1408 -36.1408 -4.9697 -4.9697 -3.8687 -3.8687 1.7667 1.7667 3.0234 3.0234 4.1022 4.1022 4.7743 4.7743 5.8455 5.8455 6.3603 6.3603 8.9366 8.9366 9.6691 9.6691 10.6367 10.6367 12.4250 12.4250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1469 ( 6621 PWs) bands (ev): -93.7146 -93.7146 -93.7142 -93.7142 -69.4763 -69.4763 -36.4304 -36.4304 -36.1429 -36.1429 -36.1408 -36.1408 -4.3659 -4.3659 -3.5348 -3.5348 1.2940 1.2940 2.4048 2.4048 3.1480 3.1480 4.2845 4.2845 5.4054 5.4054 5.9089 5.9089 8.5460 8.5460 8.9806 8.9806 10.3167 10.3167 12.0806 12.0806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1469 ( 6615 PWs) bands (ev): -93.7147 -93.7147 -93.7141 -93.7141 -69.4763 -69.4763 -36.4303 -36.4303 -36.1426 -36.1426 -36.1409 -36.1409 -4.5798 -4.5798 -3.6261 -3.6261 1.7295 1.7295 2.7410 2.7410 3.2329 3.2329 3.9683 3.9683 5.2995 5.2995 5.8506 5.8506 9.0188 9.0188 10.0063 10.0063 11.1020 11.1020 11.6234 11.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1469 ( 6621 PWs) bands (ev): -93.7146 -93.7146 -93.7143 -93.7143 -69.4762 -69.4762 -36.4306 -36.4306 -36.1432 -36.1432 -36.1409 -36.1409 -4.0086 -4.0086 -3.4455 -3.4455 1.1756 1.1756 2.0031 2.0031 3.3103 3.3103 3.6683 3.6683 4.9106 4.9106 5.1997 5.1997 8.9249 8.9249 9.6738 9.6738 11.0466 11.0466 11.1835 11.1835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7204 ev ! total energy = -226.64129315 Ry Harris-Foulkes estimate = -226.64129315 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.31071829 Ry hartree contribution = 68.65787003 Ry xc contribution = -52.18525149 Ry ewald contribution = -100.80319340 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgxBeAsx2.save init_run : 1.32s CPU 1.39s WALL ( 1 calls) electrons : 23.59s CPU 24.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 0.98s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 19.57s CPU 19.93s WALL ( 8 calls) sum_band : 3.54s CPU 3.61s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.10s WALL ( 8 calls) newd : 0.30s CPU 0.30s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 595 calls) cegterg : 19.13s CPU 19.26s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.10s WALL ( 280 calls) addusdens : 0.35s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 13.53s CPU 13.88s WALL ( 1171 calls) s_psi : 0.29s CPU 0.28s WALL ( 1171 calls) g_psi : 0.06s CPU 0.04s WALL ( 856 calls) cdiaghg : 4.06s CPU 3.86s WALL ( 1101 calls) cegterg:over : 0.56s CPU 0.54s WALL ( 856 calls) cegterg:upda : 0.60s CPU 0.62s WALL ( 856 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 280 calls) cdiaghg:chol : 0.23s CPU 0.24s WALL ( 1101 calls) cdiaghg:inve : 0.10s CPU 0.10s WALL ( 1101 calls) cdiaghg:para : 0.22s CPU 0.24s WALL ( 2202 calls) Called by h_psi: h_psi:vloc : 12.62s CPU 12.94s WALL ( 1171 calls) h_psi:vnl : 0.86s CPU 0.88s WALL ( 1171 calls) add_vuspsi : 0.34s CPU 0.33s WALL ( 1171 calls) General routines calbec : 0.70s CPU 0.71s WALL ( 1451 calls) fft : 0.20s CPU 0.21s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 13.12s CPU 13.43s WALL ( 132248 calls) interpolate : 0.07s CPU 0.07s WALL ( 64 calls) Parallel routines fft_scatter : 4.20s CPU 4.43s WALL ( 132554 calls) PWSCF : 27.38s CPU 28.94s WALL This run was terminated on: 19:35:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=