Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:20:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 69 19 5440 2599 386 Max 113 70 21 5447 2616 389 Sum 4061 2501 697 195989 93885 13949 bravais-lattice index = 14 lattice parameter (alat) = 11.5273 a.u. unit-cell volume = 1531.7434 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 11.527329 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 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 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 As 5.00 74.92160 As( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (note: 36 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,-1,0] cryst. s( 2) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 180 deg rotation - cart. axis [-1,0,1] cryst. s( 3) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s( 3) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 4 180 deg rotation - cart. axis [0,1,-1] cryst. s( 4) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(10) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(11) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(11) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(12) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 5 6 120 deg rotation - cart. axis [-1,-1,-1] -2C3 -5 -6 120 deg rotation - cart. axis [-1,-1,-1] E 3C2' 2 4 3 180 deg rotation - cart. axis [1,-1,0] -3C2' -2 -4 -3 180 deg rotation - cart. axis [1,-1,0] E i 7 inversion -i -7 inversion E 2S6 11 12 inv. 120 deg rotation - cart. axis [-1,-1,-1] -2S6 -11 -12 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_v 8 10 9 inv. 180 deg rotation - cart. axis [1,-1,0] -3s_v -8 -10 -9 inv. 180 deg rotation - cart. axis [1,-1,0] E Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 12) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 12) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 195989 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 93885 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 662, 96) NL pseudopotentials 0.71 Mb ( 331, 140) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5442) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.88 Mb ( 662, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.41 Mb ( 140, 2, 96) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 79.99355, renormalised to 80.00000 Starting wfc are 92 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 31.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -842.32491145 Ry Harris-Foulkes estimate = -842.59309810 Ry estimated scf accuracy < 0.45846304 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.6 total cpu time spent up to now is 17.1 secs total energy = -842.43298216 Ry Harris-Foulkes estimate = -842.48428633 Ry estimated scf accuracy < 0.09184605 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.8 secs total energy = -842.45389955 Ry Harris-Foulkes estimate = -842.45386317 Ry estimated scf accuracy < 0.00192102 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 8.9 total cpu time spent up to now is 29.1 secs total energy = -842.45419767 Ry Harris-Foulkes estimate = -842.45419529 Ry estimated scf accuracy < 0.00001601 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.8 total cpu time spent up to now is 33.9 secs total energy = -842.45420233 Ry Harris-Foulkes estimate = -842.45420157 Ry estimated scf accuracy < 0.00000093 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.5 total cpu time spent up to now is 38.5 secs total energy = -842.45420250 Ry Harris-Foulkes estimate = -842.45420253 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-11, avg # of iterations = 2.9 total cpu time spent up to now is 43.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11753 PWs) bands (ev): -70.6718 -70.6718 -70.6709 -70.6709 -70.6709 -70.6709 -70.6690 -70.6690 -70.6690 -70.6690 -70.6681 -70.6681 -37.6222 -37.6222 -37.6188 -37.6188 -37.6188 -37.6188 -37.6103 -37.6103 -37.6103 -37.6103 -37.6052 -37.6052 -37.3533 -37.3533 -37.3461 -37.3461 -37.3461 -37.3461 -37.3324 -37.3324 -37.3324 -37.3324 -37.3241 -37.3241 -37.3155 -37.3155 -37.3110 -37.3110 -37.3109 -37.3109 -37.3058 -37.3058 -37.3058 -37.3058 -37.3040 -37.3040 -5.9023 -5.9023 -4.6611 -4.6611 -4.6610 -4.6610 -4.6604 -4.6604 0.2319 0.2319 0.2319 0.2319 2.3713 2.3713 2.5079 2.5079 2.5079 2.5079 2.5361 2.5361 3.6293 3.6293 3.6293 3.6293 3.6504 3.6504 4.9130 4.9130 5.1080 5.1080 5.1081 5.1081 5.9772 5.9772 6.0610 6.0610 6.0611 6.0611 6.0612 6.0612 6.5486 6.5486 6.5486 6.5486 9.4571 9.4571 9.6625 9.6744 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 11716 PWs) bands (ev): -70.6717 -70.6717 -70.6710 -70.6710 -70.6706 -70.6706 -70.6693 -70.6693 -70.6689 -70.6689 -70.6683 -70.6683 -37.6215 -37.6215 -37.6190 -37.6190 -37.6174 -37.6174 -37.6114 -37.6114 -37.6097 -37.6097 -37.6061 -37.6061 -37.3519 -37.3519 -37.3469 -37.3469 -37.3441 -37.3441 -37.3342 -37.3342 -37.3315 -37.3315 -37.3255 -37.3255 -37.3150 -37.3150 -37.3117 -37.3117 -37.3103 -37.3103 -37.3068 -37.3068 -37.3057 -37.3057 -37.3044 -37.3044 -5.7574 -5.7574 -4.8946 -4.8946 -4.6537 -4.6537 -4.6534 -4.6534 0.4493 0.4493 0.6199 0.6199 1.9381 1.9381 2.4027 2.4027 2.4411 2.4411 2.6996 2.6996 2.8276 2.8276 3.4518 3.4518 3.4792 3.4792 4.1977 4.1977 4.7368 4.7368 4.8346 4.8346 6.4953 6.4953 6.9170 6.9170 6.9638 6.9638 6.9661 6.9661 7.3746 7.3746 7.4914 7.4914 9.1400 9.1400 10.0720 10.0720 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 11684 PWs) bands (ev): -70.6713 -70.6713 -70.6713 -70.6713 -70.6700 -70.6700 -70.6700 -70.6700 -70.6686 -70.6686 -70.6686 -70.6686 -37.6200 -37.6200 -37.6200 -37.6200 -37.6143 -37.6143 -37.6143 -37.6143 -37.6080 -37.6080 -37.6080 -37.6080 -37.3490 -37.3490 -37.3490 -37.3490 -37.3390 -37.3390 -37.3390 -37.3390 -37.3287 -37.3287 -37.3287 -37.3287 -37.3134 -37.3134 -37.3134 -37.3134 -37.3087 -37.3087 -37.3087 -37.3087 -37.3051 -37.3051 -37.3051 -37.3051 -5.3675 -5.3675 -5.3673 -5.3673 -4.6463 -4.6463 -4.6461 -4.6461 1.0682 1.0682 1.0683 1.0683 1.5882 1.5882 1.5882 1.5882 2.3414 2.3414 2.3415 2.3415 3.2749 3.2749 3.2749 3.2749 3.4433 3.4433 3.4434 3.4434 4.5229 4.5229 4.5230 4.5230 7.3060 7.3060 7.3060 7.3060 8.4030 8.4030 8.4030 8.4030 8.5002 8.5002 8.5002 8.5002 9.5629 9.5629 9.5630 9.5630 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 11702 PWs) bands (ev): -70.6715 -70.6715 -70.6709 -70.6709 -70.6705 -70.6705 -70.6694 -70.6694 -70.6690 -70.6690 -70.6684 -70.6684 -37.6206 -37.6206 -37.6185 -37.6185 -37.6169 -37.6169 -37.6116 -37.6116 -37.6100 -37.6100 -37.6069 -37.6069 -37.3505 -37.3505 -37.3461 -37.3461 -37.3434 -37.3434 -37.3347 -37.3347 -37.3320 -37.3320 -37.3270 -37.3270 -37.3144 -37.3144 -37.3116 -37.3116 -37.3104 -37.3104 -37.3072 -37.3072 -37.3060 -37.3060 -37.3049 -37.3049 -5.6241 -5.6241 -4.8907 -4.8907 -4.8108 -4.8108 -4.6783 -4.6783 0.7082 0.7082 0.7144 0.7144 1.5218 1.5218 2.3422 2.3422 2.3981 2.3981 2.5750 2.5750 2.6830 2.6830 3.5168 3.5168 3.5535 3.5535 3.8108 3.8108 4.5613 4.5613 5.0191 5.0191 6.6943 6.6943 7.2036 7.2036 7.4155 7.4155 7.5962 7.5962 7.7835 7.7835 8.6579 8.6579 9.5274 9.5274 9.9986 9.9986 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 11720 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6700 -70.6700 -70.6700 -70.6700 -70.6688 -70.6688 -70.6688 -70.6688 -37.6192 -37.6192 -37.6191 -37.6191 -37.6142 -37.6142 -37.6141 -37.6141 -37.6088 -37.6088 -37.6088 -37.6088 -37.3477 -37.3477 -37.3476 -37.3476 -37.3389 -37.3389 -37.3389 -37.3389 -37.3301 -37.3301 -37.3300 -37.3300 -37.3130 -37.3130 -37.3129 -37.3129 -37.3091 -37.3091 -37.3090 -37.3090 -37.3058 -37.3058 -37.3057 -37.3057 -5.2719 -5.2719 -5.2716 -5.2716 -4.7514 -4.7514 -4.7511 -4.7511 0.9829 0.9829 1.0097 1.0097 1.4158 1.4158 1.4297 1.4297 2.4045 2.4045 2.4930 2.4930 3.1791 3.1791 3.2219 3.2219 3.5309 3.5309 3.5990 3.5990 4.6623 4.6623 4.6879 4.6879 7.8819 7.8819 7.8893 7.8893 8.0031 8.0031 8.0250 8.0250 9.0653 9.0653 9.0659 9.0659 9.3296 9.3296 9.3421 9.3421 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 11808 PWs) bands (ev): -70.6709 -70.6709 -70.6709 -70.6709 -70.6700 -70.6700 -70.6700 -70.6700 -70.6690 -70.6690 -70.6690 -70.6690 -37.6183 -37.6183 -37.6183 -37.6183 -37.6139 -37.6139 -37.6139 -37.6139 -37.6099 -37.6099 -37.6099 -37.6099 -37.3461 -37.3461 -37.3461 -37.3461 -37.3388 -37.3388 -37.3388 -37.3388 -37.3317 -37.3317 -37.3317 -37.3317 -37.3123 -37.3123 -37.3123 -37.3123 -37.3096 -37.3096 -37.3096 -37.3096 -37.3063 -37.3063 -37.3063 -37.3063 -5.0867 -5.0867 -5.0865 -5.0865 -4.9463 -4.9463 -4.9462 -4.9462 0.8903 0.8903 0.8904 0.8904 1.4696 1.4696 1.4697 1.4697 2.1746 2.1746 2.1747 2.1747 3.3241 3.3241 3.3242 3.3242 3.7095 3.7095 3.7096 3.7096 4.9338 4.9338 4.9339 4.9339 7.3840 7.3840 7.3841 7.3841 8.9478 8.9478 8.9479 8.9479 9.5596 9.5596 9.5596 9.5597 9.6230 9.6230 9.6230 9.6231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 11707 PWs) bands (ev): -70.6713 -70.6713 -70.6706 -70.6706 -70.6706 -70.6706 -70.6693 -70.6693 -70.6693 -70.6693 -70.6686 -70.6686 -37.6197 -37.6197 -37.6172 -37.6172 -37.6171 -37.6171 -37.6112 -37.6112 -37.6111 -37.6111 -37.6078 -37.6078 -37.3490 -37.3490 -37.3440 -37.3440 -37.3439 -37.3439 -37.3341 -37.3341 -37.3339 -37.3339 -37.3284 -37.3284 -37.3138 -37.3138 -37.3110 -37.3110 -37.3109 -37.3109 -37.3071 -37.3071 -37.3070 -37.3070 -37.3055 -37.3055 -5.5050 -5.5050 -4.8754 -4.8754 -4.8749 -4.8749 -4.7548 -4.7548 0.5789 0.5789 0.5936 0.5936 1.5097 1.5097 2.1239 2.1239 2.1289 2.1289 2.7413 2.7413 2.9588 2.9588 3.6219 3.6219 3.6883 3.6883 3.8680 3.8680 4.8634 4.8634 4.9671 4.9671 6.8049 6.8049 6.9451 6.9451 6.9466 6.9466 8.3160 8.3160 9.0322 9.0322 9.0363 9.0363 9.9142 9.9143 9.9148 9.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 11756 PWs) bands (ev): -70.6709 -70.6709 -70.6709 -70.6709 -70.6700 -70.6700 -70.6700 -70.6700 -70.6690 -70.6690 -70.6690 -70.6690 -37.6182 -37.6182 -37.6181 -37.6181 -37.6141 -37.6141 -37.6140 -37.6140 -37.6097 -37.6097 -37.6097 -37.6097 -37.3461 -37.3461 -37.3460 -37.3460 -37.3389 -37.3389 -37.3389 -37.3389 -37.3317 -37.3317 -37.3316 -37.3316 -37.3125 -37.3125 -37.3123 -37.3123 -37.3092 -37.3092 -37.3092 -37.3092 -37.3066 -37.3066 -37.3064 -37.3064 -5.2151 -5.2151 -5.1811 -5.1811 -4.8594 -4.8594 -4.7604 -4.7604 0.4561 0.4561 0.6696 0.6696 0.9829 0.9829 2.0844 2.0844 2.4891 2.4891 2.8692 2.8692 3.1312 3.1312 3.3455 3.3455 3.5950 3.5950 4.2977 4.2977 4.7057 4.7057 4.8339 4.8339 7.2435 7.2435 7.7185 7.7185 8.0389 8.0389 8.0798 8.0798 8.1074 8.1074 9.2083 9.2083 9.4567 9.4567 9.7742 9.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 11744 PWs) bands (ev): -70.6706 -70.6706 -70.6706 -70.6706 -70.6700 -70.6700 -70.6700 -70.6700 -70.6693 -70.6693 -70.6693 -70.6693 -37.6169 -37.6169 -37.6169 -37.6169 -37.6138 -37.6138 -37.6138 -37.6138 -37.6110 -37.6110 -37.6110 -37.6110 -37.3440 -37.3440 -37.3439 -37.3439 -37.3388 -37.3388 -37.3388 -37.3388 -37.3338 -37.3338 -37.3336 -37.3336 -37.3116 -37.3116 -37.3114 -37.3114 -37.3096 -37.3096 -37.3096 -37.3096 -37.3074 -37.3074 -37.3072 -37.3072 -5.0657 -5.0657 -5.0653 -5.0653 -5.0215 -5.0215 -4.8348 -4.8348 0.3947 0.3947 0.4096 0.4096 0.4751 0.4751 2.2202 2.2202 2.9154 2.9154 2.9628 2.9628 3.0533 3.0533 3.6365 3.6365 3.8354 3.8354 4.4854 4.4854 4.9919 4.9919 5.0177 5.0177 7.1571 7.1571 7.1596 7.1596 7.5730 7.5730 8.3772 8.3772 8.3772 8.3772 8.7154 8.7154 9.1722 9.1722 9.6760 9.6760 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 11656 PWs) bands (ev): -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -70.6700 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6138 -37.6137 -37.6137 -37.3392 -37.3392 -37.3388 -37.3388 -37.3387 -37.3387 -37.3387 -37.3387 -37.3385 -37.3385 -37.3385 -37.3385 -37.3101 -37.3101 -37.3096 -37.3096 -37.3095 -37.3095 -37.3095 -37.3095 -37.3093 -37.3093 -37.3093 -37.3093 -5.0442 -5.0442 -5.0440 -5.0440 -5.0433 -5.0433 -4.7750 -4.7750 0.0845 0.0845 0.1038 0.1038 0.1039 0.1039 1.9787 1.9787 3.5364 3.5364 3.6377 3.6377 3.6377 3.6377 3.9218 3.9218 3.9218 3.9218 5.0856 5.0856 5.1935 5.1935 5.1936 5.1936 6.4951 6.4951 6.4952 6.4952 6.4958 6.4958 8.2530 8.2530 8.2605 8.2605 8.2605 8.2605 9.5475 9.5475 9.5475 9.5475 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.2500 ( 11702 PWs) bands (ev): -70.6715 -70.6715 -70.6709 -70.6709 -70.6705 -70.6705 -70.6694 -70.6694 -70.6690 -70.6690 -70.6684 -70.6684 -37.6206 -37.6206 -37.6185 -37.6185 -37.6169 -37.6169 -37.6116 -37.6116 -37.6100 -37.6100 -37.6069 -37.6069 -37.3505 -37.3505 -37.3461 -37.3461 -37.3434 -37.3434 -37.3347 -37.3347 -37.3320 -37.3320 -37.3270 -37.3270 -37.3144 -37.3144 -37.3116 -37.3116 -37.3104 -37.3104 -37.3072 -37.3072 -37.3060 -37.3060 -37.3049 -37.3049 -5.6241 -5.6241 -4.8905 -4.8905 -4.8110 -4.8110 -4.6783 -4.6783 0.7081 0.7081 0.7144 0.7144 1.5218 1.5218 2.3423 2.3423 2.3981 2.3981 2.5750 2.5750 2.6831 2.6831 3.5167 3.5167 3.5535 3.5535 3.8107 3.8107 4.5613 4.5613 5.0192 5.0192 6.6943 6.6943 7.2036 7.2036 7.4156 7.4156 7.5962 7.5962 7.7835 7.7835 8.6579 8.6579 9.5274 9.5274 9.9986 9.9987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.2500 ( 11707 PWs) bands (ev): -70.6713 -70.6713 -70.6706 -70.6706 -70.6706 -70.6706 -70.6693 -70.6693 -70.6693 -70.6693 -70.6686 -70.6686 -37.6197 -37.6197 -37.6172 -37.6172 -37.6171 -37.6171 -37.6112 -37.6112 -37.6111 -37.6111 -37.6078 -37.6078 -37.3490 -37.3490 -37.3440 -37.3440 -37.3439 -37.3439 -37.3341 -37.3341 -37.3339 -37.3339 -37.3284 -37.3284 -37.3138 -37.3138 -37.3110 -37.3110 -37.3109 -37.3109 -37.3071 -37.3071 -37.3070 -37.3070 -37.3055 -37.3055 -5.5050 -5.5050 -4.8754 -4.8754 -4.8748 -4.8748 -4.7550 -4.7550 0.5789 0.5789 0.5935 0.5935 1.5098 1.5098 2.1240 2.1240 2.1290 2.1290 2.7413 2.7413 2.9589 2.9589 3.6218 3.6218 3.6882 3.6882 3.8678 3.8678 4.8635 4.8635 4.9671 4.9671 6.8049 6.8049 6.9451 6.9451 6.9466 6.9466 8.3161 8.3161 9.0322 9.0322 9.0363 9.0363 9.9144 9.9146 9.9149 9.9150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5000 0.2500 ( 11756 PWs) bands (ev): -70.6709 -70.6709 -70.6709 -70.6709 -70.6700 -70.6700 -70.6700 -70.6700 -70.6690 -70.6690 -70.6690 -70.6690 -37.6182 -37.6182 -37.6181 -37.6181 -37.6141 -37.6141 -37.6140 -37.6140 -37.6097 -37.6097 -37.6097 -37.6097 -37.3461 -37.3461 -37.3460 -37.3460 -37.3389 -37.3389 -37.3389 -37.3389 -37.3317 -37.3317 -37.3316 -37.3316 -37.3125 -37.3125 -37.3123 -37.3123 -37.3092 -37.3092 -37.3092 -37.3092 -37.3066 -37.3066 -37.3064 -37.3064 -5.2152 -5.2152 -5.1810 -5.1810 -4.8593 -4.8593 -4.7606 -4.7606 0.4561 0.4561 0.6696 0.6696 0.9829 0.9829 2.0845 2.0845 2.4891 2.4891 2.8691 2.8691 3.1312 3.1312 3.3455 3.3455 3.5949 3.5949 4.2976 4.2976 4.7056 4.7056 4.8340 4.8340 7.2435 7.2435 7.7185 7.7185 8.0389 8.0389 8.0798 8.0798 8.1074 8.1074 9.2083 9.2083 9.4567 9.4567 9.7743 9.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6806 ev ! total energy = -842.45420251 Ry Harris-Foulkes estimate = -842.45420251 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -692.03920852 Ry hartree contribution = 343.04407112 Ry xc contribution = -151.89402238 Ry ewald contribution = -341.56504273 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Mg3As2.save init_run : 1.54s CPU 1.61s WALL ( 1 calls) electrons : 40.81s CPU 41.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.31s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.28s CPU 35.67s WALL ( 8 calls) sum_band : 5.16s CPU 5.20s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.09s WALL ( 8 calls) newd : 0.17s CPU 0.19s WALL ( 8 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 221 calls) cegterg : 34.55s CPU 34.86s WALL ( 104 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.11s WALL ( 104 calls) addusdens : 0.21s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 22.11s CPU 22.28s WALL ( 519 calls) s_psi : 0.86s CPU 0.86s WALL ( 519 calls) g_psi : 0.06s CPU 0.06s WALL ( 402 calls) cdiaghg : 7.21s CPU 7.31s WALL ( 493 calls) cegterg:over : 1.82s CPU 1.79s WALL ( 402 calls) cegterg:upda : 1.51s CPU 1.55s WALL ( 402 calls) cegterg:last : 0.55s CPU 0.54s WALL ( 104 calls) cdiaghg:chol : 0.42s CPU 0.43s WALL ( 493 calls) cdiaghg:inve : 0.28s CPU 0.33s WALL ( 493 calls) cdiaghg:para : 0.58s CPU 0.56s WALL ( 986 calls) Called by h_psi: h_psi:vloc : 19.88s CPU 20.06s WALL ( 519 calls) h_psi:vnl : 2.13s CPU 2.11s WALL ( 519 calls) add_vuspsi : 0.96s CPU 0.93s WALL ( 519 calls) General routines calbec : 1.60s CPU 1.60s WALL ( 623 calls) fft : 0.18s CPU 0.19s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 21.78s CPU 22.10s WALL ( 124640 calls) interpolate : 0.08s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 7.27s CPU 7.64s WALL ( 124946 calls) PWSCF : 45.31s CPU 47.31s WALL This run was terminated on: 19:21:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=