Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:44 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 45 27 7 2449 1162 173 Max 46 28 8 2458 1186 184 Sum 1639 1003 283 88275 42165 6473 bravais-lattice index = 14 lattice parameter (alat) = 7.8235 a.u. unit-cell volume = 689.1540 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 7.823466 celldm(2)= 1.000000 celldm(3)= 1.661836 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 1.661836 ) 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 0.601744 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 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 0.1504360), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3008721), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1504360), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3008721), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1504360), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3008721), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1504360), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3008721), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1504360), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3008721), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1504360), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3008721), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1504360), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3008721), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1504360), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3008721), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1504360), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3008721), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1504360), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3008721), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1504360), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1504360), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1504360), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1504360), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1504360), 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: 88275 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 42165 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 292, 32) NL pseudopotentials 0.18 Mb ( 146, 82) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2451) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 292, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 23.99892, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.1 total cpu time spent up to now is 7.7 secs total energy = -193.70983495 Ry Harris-Foulkes estimate = -193.72936265 Ry estimated scf accuracy < 0.03890972 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.7 total cpu time spent up to now is 9.9 secs total energy = -193.71445025 Ry Harris-Foulkes estimate = -193.72327287 Ry estimated scf accuracy < 0.01605591 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 2.3 total cpu time spent up to now is 12.1 secs total energy = -193.71863026 Ry Harris-Foulkes estimate = -193.72047693 Ry estimated scf accuracy < 0.00412294 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.1 total cpu time spent up to now is 14.1 secs total energy = -193.71955127 Ry Harris-Foulkes estimate = -193.71956719 Ry estimated scf accuracy < 0.00012925 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 3.7 total cpu time spent up to now is 16.4 secs total energy = -193.71957650 Ry Harris-Foulkes estimate = -193.71957607 Ry estimated scf accuracy < 0.00000067 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.6 total cpu time spent up to now is 18.9 secs total energy = -193.71957706 Ry Harris-Foulkes estimate = -193.71957704 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.1 total cpu time spent up to now is 20.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -71.9853 -71.9853 -38.9256 -38.9256 -38.6383 -38.6383 -38.6358 -38.6358 -8.7312 -8.7312 -8.0492 -8.0492 -0.3676 -0.3676 2.4818 2.4818 2.5554 2.5554 3.2584 3.2584 3.6279 3.6279 3.6410 3.6410 6.9272 6.9272 8.1451 8.1451 10.1112 10.1112 10.1393 10.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1504 ( 5318 PWs) bands (ev): -71.9853 -71.9853 -38.9256 -38.9256 -38.6383 -38.6383 -38.6359 -38.6359 -8.6588 -8.6588 -8.1465 -8.1465 -0.0362 -0.0362 2.1619 2.1619 2.6058 2.6058 3.1939 3.1939 3.3063 3.3063 3.5913 3.5913 7.4938 7.4938 8.1955 8.1955 10.0024 10.0025 10.0211 10.0211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3009 ( 5300 PWs) bands (ev): -71.9853 -71.9853 -38.9256 -38.9256 -38.6383 -38.6383 -38.6359 -38.6359 -8.5412 -8.5412 -8.2884 -8.2884 0.5289 0.5289 1.5066 1.5066 2.6897 2.6897 2.9198 2.9198 3.3849 3.3849 3.5109 3.5109 7.9981 7.9981 8.2214 8.2214 9.9134 9.9134 9.9246 9.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5291 PWs) bands (ev): -71.9853 -71.9853 -38.9256 -38.9256 -38.6384 -38.6384 -38.6359 -38.6359 -8.6496 -8.6496 -8.0051 -8.0051 -0.2540 -0.2540 2.0842 2.0842 2.2711 2.2711 2.9612 2.9612 3.2100 3.2100 3.5753 3.5753 7.5360 7.5360 8.6975 8.6975 9.4919 9.4919 10.3387 10.3388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1504 ( 5296 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6384 -38.6384 -38.6359 -38.6359 -8.5801 -8.5801 -8.0966 -8.0966 0.0446 0.0446 1.8896 1.8896 2.2815 2.2815 2.9025 2.9025 3.0446 3.0446 3.4345 3.4345 7.9208 7.9208 8.7146 8.7146 9.6527 9.6528 10.1572 10.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3009 ( 5300 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6384 -38.6384 -38.6359 -38.6359 -8.4674 -8.4674 -8.2309 -8.2309 0.5143 0.5143 1.4447 1.4447 2.3906 2.3906 2.6486 2.6486 3.1088 3.1088 3.2726 3.2726 8.1136 8.1136 8.8256 8.8256 9.8307 9.8308 10.2125 10.2126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5297 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6386 -38.6386 -38.6359 -38.6359 -8.4320 -8.4320 -7.9023 -7.9023 0.0203 0.0203 1.0827 1.0827 1.6248 1.6248 2.4617 2.4617 2.8209 2.8209 3.3857 3.3857 7.7991 7.7991 8.7001 8.7001 9.5663 9.5663 10.3675 10.3676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1504 ( 5279 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6386 -38.6386 -38.6359 -38.6359 -8.3715 -8.3715 -7.9771 -7.9771 0.2096 0.2096 0.9556 0.9556 1.6868 1.6868 2.5273 2.5273 2.6805 2.6805 3.2692 3.2692 7.9191 7.9191 8.6078 8.6078 9.6402 9.6402 9.9894 9.9894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3009 ( 5274 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6385 -38.6385 -38.6359 -38.6359 -8.2754 -8.2754 -8.0868 -8.0868 0.3159 0.3159 0.9384 0.9384 2.0107 2.0107 2.2396 2.2396 2.7237 2.7237 3.0090 3.0090 7.5899 7.5899 9.0022 9.0022 9.6948 9.6949 10.3411 10.3411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5264 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.1650 -8.1650 -7.8210 -7.8210 -0.0476 -0.0476 0.5121 0.5121 1.2109 1.2109 2.1412 2.1412 2.4828 2.4828 3.1309 3.1309 7.1989 7.1989 8.6632 8.6632 8.9160 8.9160 10.2559 10.2559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1504 ( 5259 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6387 -38.6387 -38.6359 -38.6359 -8.1207 -8.1207 -7.8699 -7.8699 0.0039 0.0039 0.2587 0.2587 1.4631 1.4631 2.2547 2.2547 2.4600 2.4600 3.0894 3.0894 7.2085 7.2085 8.2957 8.2957 9.4984 9.4984 9.6493 9.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3009 ( 5272 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.0545 -8.0545 -7.9398 -7.9398 -0.1545 -0.1545 0.2684 0.2684 1.9247 1.9247 2.1726 2.1726 2.5155 2.5155 2.8689 2.8689 7.0071 7.0071 8.5140 8.5140 9.2679 9.2679 9.5620 9.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5250 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.0166 -8.0166 -7.8154 -7.8154 -0.3044 -0.3044 0.3712 0.3712 1.3426 1.3426 2.0966 2.0966 2.1705 2.1705 3.0110 3.0110 6.9517 6.9517 8.5764 8.5764 8.6753 8.6753 10.1581 10.1581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1504 ( 5276 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6389 -38.6389 -38.6359 -38.6359 -7.9896 -7.9896 -7.8418 -7.8418 -0.3705 -0.3705 0.1901 0.1901 1.5869 1.5869 2.1565 2.1565 2.3337 2.3337 2.9615 2.9615 6.7847 6.7847 8.3036 8.3036 9.3096 9.3096 9.8063 9.8063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3009 ( 5272 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -7.9433 -7.9433 -7.8874 -7.8874 -0.4041 -0.4041 0.0060 0.0060 1.9157 1.9157 2.1786 2.1786 2.4708 2.4708 2.8443 2.8443 6.7781 6.7781 8.3805 8.3805 8.9428 8.9428 9.2736 9.2736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5289 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6385 -38.6385 -38.6359 -38.6359 -8.4996 -8.4996 -7.9313 -7.9313 -0.0544 -0.0544 1.4713 1.4713 1.6976 1.6976 2.6260 2.6260 2.8584 2.8584 3.3785 3.3785 8.0613 8.0613 9.0550 9.0550 9.4687 9.4687 10.3053 10.3053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1504 ( 5291 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6385 -38.6385 -38.6359 -38.6359 -8.4368 -8.4368 -8.0107 -8.0107 0.1407 0.1407 1.3746 1.3746 1.8153 1.8153 2.4874 2.4874 2.8117 2.8117 3.2289 3.2289 8.0015 8.0015 9.3118 9.3118 9.5032 9.5032 10.1633 10.1633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3009 ( 5272 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6385 -38.6385 -38.6359 -38.6359 -8.3342 -8.3342 -8.1296 -8.1296 0.4152 0.4152 1.1677 1.1677 2.0570 2.0570 2.2881 2.2881 2.8038 2.8038 3.0032 3.0032 7.9879 7.9879 9.3904 9.3904 9.7336 9.7336 10.1401 10.1402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5272 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6387 -38.6387 -38.6359 -38.6359 -8.2540 -8.2540 -7.8380 -7.8380 0.1241 0.1241 0.7067 0.7067 1.2474 1.2474 2.1233 2.1233 2.4900 2.4900 3.0625 3.0625 7.6905 7.6905 9.2391 9.2391 9.4758 9.4758 10.1523 10.1523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1504 ( 5271 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6387 -38.6387 -38.6359 -38.6359 -8.2041 -8.2041 -7.8957 -7.8957 0.1825 0.1825 0.5318 0.5318 1.5087 1.5087 2.0519 2.0519 2.4769 2.4769 3.0499 3.0499 7.8047 7.8047 8.7636 8.7636 9.5872 9.5872 10.1005 10.1006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3009 ( 5270 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6387 -38.6387 -38.6359 -38.6359 -8.1254 -8.1254 -7.9817 -7.9817 0.0932 0.0932 0.5726 0.5726 1.7628 1.7628 2.0272 2.0272 2.5341 2.5341 2.8345 2.8345 7.5842 7.5842 8.9518 8.9518 9.7635 9.7635 10.1795 10.1795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5249 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.0277 -8.0277 -7.8058 -7.8058 -0.1725 -0.1725 0.4702 0.4702 1.3251 1.3251 1.7952 1.7952 2.1887 2.1887 2.7563 2.7563 7.2187 7.2187 8.9970 8.9970 9.2124 9.2124 10.1831 10.1831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1504 ( 5269 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -7.9971 -7.9971 -7.8366 -7.8366 -0.1768 -0.1768 0.2423 0.2423 1.4456 1.4456 1.8766 1.8766 2.2934 2.2934 2.8498 2.8498 7.2590 7.2590 8.7465 8.7465 9.4773 9.4773 9.8946 9.8946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3009 ( 5278 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6389 -38.6389 -38.6359 -38.6359 -7.9511 -7.9511 -7.8824 -7.8824 -0.2527 -0.2527 0.1442 0.1442 1.5884 1.5884 1.8373 1.8373 2.5423 2.5423 2.8365 2.8365 7.2308 7.2308 8.6388 8.6388 9.3034 9.3034 9.7910 9.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5272 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6389 -38.6389 -38.6359 -38.6359 -8.0380 -8.0380 -7.7971 -7.7971 0.0080 0.0080 0.5617 0.5617 1.2372 1.2372 1.7074 1.7074 1.9534 1.9534 2.6138 2.6138 7.3317 7.3317 10.0042 10.0042 10.1462 10.1463 10.4192 10.4192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1504 ( 5266 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.0075 -8.0075 -7.8281 -7.8281 -0.0151 -0.0151 0.4184 0.4184 1.2467 1.2467 1.6421 1.6421 2.1413 2.1413 2.8089 2.8089 7.5744 7.5744 9.0768 9.0768 9.9738 9.9738 10.5052 10.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3009 ( 5276 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -7.9578 -7.9578 -7.8784 -7.8784 -0.0471 -0.0471 0.3408 0.3408 1.1864 1.1864 1.5431 1.5431 2.5620 2.5620 2.8276 2.8276 7.7609 7.7609 8.8240 8.8240 9.4622 9.4622 10.7489 10.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5248 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6389 -38.6389 -38.6359 -38.6359 -7.9070 -7.9070 -7.8168 -7.8168 -0.1051 -0.1051 0.5926 0.5926 1.1994 1.1994 1.5216 1.5216 1.9187 1.9187 2.2911 2.2911 7.0866 7.0866 10.1402 10.1402 10.2646 10.2646 10.4662 10.4662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1504 ( 5278 PWs) bands (ev): -71.9853 -71.9853 -38.9260 -38.9260 -38.6389 -38.6389 -38.6359 -38.6359 -7.8939 -7.8939 -7.8274 -7.8274 -0.0777 -0.0777 0.4157 0.4157 0.9718 0.9718 1.4331 1.4331 2.2718 2.2718 2.6114 2.6114 7.4227 7.4227 9.3374 9.3374 9.7004 9.7004 10.4088 10.4088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3009 ( 5284 PWs) bands (ev): -71.9853 -71.9853 -38.9260 -38.9260 -38.6389 -38.6389 -38.6359 -38.6359 -7.8727 -7.8727 -7.8462 -7.8462 -0.0502 -0.0502 0.2683 0.2683 0.8927 0.8927 1.2609 1.2609 2.6375 2.6375 2.8575 2.8575 7.8005 7.8005 8.8525 8.8525 9.0703 9.0703 10.6484 10.6484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1504 ( 5296 PWs) bands (ev): -71.9853 -71.9853 -38.9257 -38.9257 -38.6384 -38.6384 -38.6359 -38.6359 -8.5804 -8.5804 -8.0962 -8.0962 0.0346 0.0346 1.9362 1.9362 2.2711 2.2711 2.8632 2.8632 3.0897 3.0897 3.3985 3.3985 7.8012 7.8012 8.8011 8.8011 9.6841 9.6841 10.4011 10.4012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1504 ( 5279 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6386 -38.6386 -38.6359 -38.6359 -8.3736 -8.3736 -7.9744 -7.9744 0.0912 0.0912 1.2141 1.2141 1.6298 1.6298 2.4211 2.4211 2.7640 2.7640 3.1987 3.1987 7.4509 7.4509 9.0587 9.0587 9.8375 9.8375 10.6438 10.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1504 ( 5259 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6387 -38.6387 -38.6359 -38.6359 -8.1257 -8.1257 -7.8640 -7.8640 -0.2064 -0.2064 0.5308 0.5308 1.4942 1.4942 2.1566 2.1566 2.5232 2.5232 3.0236 3.0236 6.8950 6.8950 8.6289 8.6289 9.3844 9.3844 10.3975 10.3975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1504 ( 5271 PWs) bands (ev): -71.9853 -71.9853 -38.9258 -38.9258 -38.6387 -38.6387 -38.6359 -38.6359 -8.2063 -8.2063 -7.8929 -7.8929 0.0275 0.0275 0.7783 0.7783 1.4427 1.4427 2.0831 2.0831 2.4328 2.4328 3.0327 3.0327 7.4813 7.4813 9.2304 9.2304 9.7512 9.7512 10.1184 10.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1504 ( 5269 PWs) bands (ev): -71.9853 -71.9853 -38.9259 -38.9259 -38.6388 -38.6388 -38.6359 -38.6359 -8.0007 -8.0007 -7.8326 -7.8326 -0.2645 -0.2645 0.3651 0.3651 1.4128 1.4128 1.9430 1.9430 2.2284 2.2284 2.8438 2.8438 7.1193 7.1193 8.9357 8.9357 9.6129 9.6129 9.8501 9.8501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6018 ev ! total energy = -193.71957707 Ry Harris-Foulkes estimate = -193.71957707 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.97033837 Ry hartree contribution = 69.74346642 Ry xc contribution = -49.20061806 Ry ewald contribution = -82.29208706 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgI2.save init_run : 1.13s CPU 1.19s WALL ( 1 calls) electrons : 17.87s CPU 18.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.55s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 14.69s CPU 15.04s WALL ( 8 calls) sum_band : 2.74s CPU 2.79s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.39s CPU 0.42s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 595 calls) cegterg : 13.86s CPU 14.05s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.58s WALL ( 280 calls) addusdens : 0.30s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 9.25s CPU 9.46s WALL ( 1225 calls) s_psi : 0.31s CPU 0.35s WALL ( 1225 calls) g_psi : 0.03s CPU 0.03s WALL ( 910 calls) cdiaghg : 3.58s CPU 3.43s WALL ( 1155 calls) cegterg:over : 0.30s CPU 0.37s WALL ( 910 calls) cegterg:upda : 0.29s CPU 0.36s WALL ( 910 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 280 calls) cdiaghg:chol : 0.21s CPU 0.20s WALL ( 1155 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1155 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 8.38s CPU 8.53s WALL ( 1225 calls) h_psi:vnl : 0.84s CPU 0.90s WALL ( 1225 calls) add_vuspsi : 0.42s CPU 0.44s WALL ( 1225 calls) General routines calbec : 0.57s CPU 0.59s WALL ( 1505 calls) fft : 0.08s CPU 0.08s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 9.06s CPU 9.33s WALL ( 115908 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.33s CPU 3.60s WALL ( 116214 calls) PWSCF : 21.40s CPU 22.91s WALL This run was terminated on: 11:18: 7 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=