Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 8 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 47 39 11 2427 1825 275 Max 48 40 12 2434 1846 280 Sum 1701 1413 401 87489 66027 9989 bravais-lattice index = 14 lattice parameter (alat) = 7.4493 a.u. unit-cell volume = 684.1380 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 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)= 7.449300 celldm(2)= 1.000000 celldm(3)= 1.654997 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 1.654997 ) 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 0.604231 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 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 Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1510576), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3021153), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1510576), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3021153), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1510576), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3021153), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1510576), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3021153), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1510576), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3021153), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1510576), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3021153), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1510576), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3021153), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1510576), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3021153), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1510576), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3021153), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1510576), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3021153), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 87489 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 66027 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 492, 70) NL pseudopotentials 0.47 Mb ( 246, 124) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2429) G-vector shells 0.01 Mb ( 1210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 492, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.26 Mb ( 124, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 57.99571, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 9.4 secs total energy = -684.44967412 Ry Harris-Foulkes estimate = -686.74896341 Ry estimated scf accuracy < 2.82456180 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 4.2 total cpu time spent up to now is 16.6 secs total energy = -679.86426812 Ry Harris-Foulkes estimate = -693.28422382 Ry estimated scf accuracy < 68.53449984 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 6.4 total cpu time spent up to now is 26.4 secs total energy = -686.11209580 Ry Harris-Foulkes estimate = -686.37042344 Ry estimated scf accuracy < 0.99173148 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.1 total cpu time spent up to now is 31.1 secs total energy = -686.26122479 Ry Harris-Foulkes estimate = -686.29495912 Ry estimated scf accuracy < 0.20217631 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.5 secs total energy = -686.27416786 Ry Harris-Foulkes estimate = -686.27860828 Ry estimated scf accuracy < 0.02204319 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.4 total cpu time spent up to now is 40.8 secs total energy = -686.27987926 Ry Harris-Foulkes estimate = -686.27990686 Ry estimated scf accuracy < 0.00089989 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 5.2 total cpu time spent up to now is 47.2 secs total energy = -686.28205914 Ry Harris-Foulkes estimate = -686.28216213 Ry estimated scf accuracy < 0.00038022 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.3 total cpu time spent up to now is 51.7 secs total energy = -686.28208605 Ry Harris-Foulkes estimate = -686.28218855 Ry estimated scf accuracy < 0.00066371 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -686.28211823 Ry Harris-Foulkes estimate = -686.28212480 Ry estimated scf accuracy < 0.00002720 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 2.6 total cpu time spent up to now is 60.7 secs total energy = -686.28212264 Ry Harris-Foulkes estimate = -686.28212307 Ry estimated scf accuracy < 0.00000262 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 2.7 total cpu time spent up to now is 65.5 secs total energy = -686.28212294 Ry Harris-Foulkes estimate = -686.28212296 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.3 total cpu time spent up to now is 71.6 secs total energy = -686.28212297 Ry Harris-Foulkes estimate = -686.28212298 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.1 total cpu time spent up to now is 75.6 secs total energy = -686.28212297 Ry Harris-Foulkes estimate = -686.28212297 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 2.3 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8295 PWs) bands (ev): -69.0688 -69.0688 -69.0287 -69.0287 -66.0537 -66.0537 -66.0464 -66.0464 -38.9515 -38.9515 -38.8658 -38.8658 -37.8154 -37.8154 -37.7086 -37.7086 -37.6826 -37.6826 -37.6607 -37.6607 -33.0095 -33.0095 -32.9998 -32.9998 -32.7226 -32.7226 -32.7212 -32.7212 -32.7208 -32.7208 -32.7139 -32.7139 -1.5440 -1.5440 0.3900 0.3900 4.3775 4.3775 5.3026 5.3026 6.3299 6.3299 6.3525 6.3525 6.3955 6.3955 7.7985 7.7985 7.8596 7.8596 8.4996 8.4996 8.5646 8.5646 9.0356 9.0356 9.0630 9.0630 9.3893 9.3893 10.4978 10.4978 10.8478 10.8478 12.0543 12.0543 12.7230 12.7230 12.8355 12.8355 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 0.0000 0.0000 0.0000 0.0000 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 0.1511 ( 8279 PWs) bands (ev): -69.0690 -69.0690 -69.0267 -69.0267 -66.0537 -66.0537 -66.0464 -66.0464 -38.9515 -38.9515 -38.8658 -38.8658 -37.8154 -37.8154 -37.7086 -37.7086 -37.6826 -37.6826 -37.6607 -37.6607 -33.0094 -33.0094 -32.9998 -32.9998 -32.7226 -32.7226 -32.7212 -32.7212 -32.7208 -32.7208 -32.7139 -32.7139 -1.4611 -1.4611 0.1914 0.1914 4.6184 4.6184 5.3184 5.3184 6.2987 6.2987 6.3228 6.3228 6.3937 6.3937 7.8703 7.8703 7.9298 7.9298 8.5345 8.5345 8.6929 8.6929 9.0553 9.0553 9.0815 9.0815 9.3856 9.3856 10.1068 10.1068 10.5026 10.5026 12.3573 12.3573 12.4543 12.4543 12.8073 12.8073 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3021 ( 8252 PWs) bands (ev): -69.0666 -69.0666 -69.0258 -69.0258 -66.0537 -66.0537 -66.0464 -66.0464 -38.9515 -38.9515 -38.8657 -38.8657 -37.8154 -37.8154 -37.7085 -37.7085 -37.6825 -37.6825 -37.6607 -37.6607 -33.0094 -33.0094 -32.9998 -32.9998 -32.7225 -32.7225 -32.7211 -32.7211 -32.7208 -32.7208 -32.7139 -32.7139 -1.3599 -1.3599 -0.0142 -0.0142 4.8603 4.8603 5.3302 5.3302 6.2747 6.2747 6.3004 6.3004 6.3999 6.3999 7.9416 7.9416 7.9995 7.9995 8.5581 8.5581 9.0734 9.0734 9.0866 9.0866 9.1016 9.1016 9.3439 9.3439 9.3868 9.3868 10.4937 10.4937 12.0850 12.0850 12.1720 12.1720 12.7077 12.7077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1429-0.0000 ( 8285 PWs) bands (ev): -69.0641 -69.0641 -69.0314 -69.0314 -66.0537 -66.0537 -66.0471 -66.0471 -38.9467 -38.9467 -38.8694 -38.8694 -37.8067 -37.8067 -37.7086 -37.7086 -37.6841 -37.6841 -37.6670 -37.6670 -33.0109 -33.0109 -32.9992 -32.9992 -32.7272 -32.7272 -32.7216 -32.7216 -32.7168 -32.7168 -32.7152 -32.7152 -1.3701 -1.3701 0.4483 0.4483 4.5519 4.5519 5.3353 5.3353 6.0671 6.0671 6.3099 6.3099 6.5938 6.5938 7.0227 7.0227 7.7211 7.7211 8.5956 8.5956 8.7063 8.7063 8.8690 8.8690 8.9206 8.9206 9.2541 9.2541 10.5713 10.5713 10.7540 10.7540 11.1430 11.1430 12.7552 12.7552 12.9731 12.9731 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 0.9998 0.9998 0.0382 0.0382 0.0009 0.0009 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 0.1429 0.1511 ( 8280 PWs) bands (ev): -69.0653 -69.0653 -69.0296 -69.0296 -66.0537 -66.0537 -66.0471 -66.0471 -38.9467 -38.9467 -38.8694 -38.8694 -37.8067 -37.8067 -37.7085 -37.7085 -37.6842 -37.6842 -37.6670 -37.6670 -33.0109 -33.0109 -32.9992 -32.9992 -32.7272 -32.7272 -32.7216 -32.7216 -32.7168 -32.7168 -32.7152 -32.7152 -1.2883 -1.2883 0.2670 0.2670 4.7136 4.7136 5.3766 5.3766 6.0393 6.0393 6.2941 6.2941 6.5825 6.5825 7.1251 7.1251 7.7764 7.7764 8.5417 8.5417 8.7954 8.7954 8.9225 8.9225 8.9694 8.9694 9.2501 9.2501 10.0546 10.0546 10.6025 10.6025 11.4900 11.4900 12.4447 12.4447 12.9687 12.9687 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 0.8987 0.8987 0.0008 0.0008 0.0000 0.0000 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 0.1429-0.3021 ( 8274 PWs) bands (ev): -69.0655 -69.0655 -69.0288 -69.0288 -66.0537 -66.0537 -66.0471 -66.0471 -38.9467 -38.9467 -38.8694 -38.8694 -37.8067 -37.8067 -37.7085 -37.7085 -37.6842 -37.6842 -37.6670 -37.6670 -33.0108 -33.0108 -32.9992 -32.9992 -32.7272 -32.7272 -32.7216 -32.7216 -32.7167 -32.7167 -32.7152 -32.7152 -1.1888 -1.1888 0.0759 0.0759 4.8769 4.8769 5.3800 5.3800 6.0519 6.0519 6.2793 6.2793 6.5744 6.5744 7.2223 7.2223 7.8290 7.8290 8.5151 8.5151 8.8388 8.8388 8.9317 8.9317 9.2005 9.2005 9.2483 9.2483 9.6134 9.6134 10.6454 10.6454 11.1767 11.1767 12.1766 12.1766 13.0833 13.0833 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 0.2678 0.2678 0.0004 0.0004 0.0000 0.0000 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 0.2857-0.0000 ( 8293 PWs) bands (ev): -69.0597 -69.0597 -69.0353 -69.0353 -66.0536 -66.0536 -66.0491 -66.0491 -38.9336 -38.9336 -38.8800 -38.8800 -37.7828 -37.7828 -37.7072 -37.7072 -37.6902 -37.6902 -37.6844 -37.6844 -33.0118 -33.0118 -33.0003 -33.0003 -32.7310 -32.7310 -32.7220 -32.7220 -32.7182 -32.7182 -32.7145 -32.7145 -0.8817 -0.8817 0.5340 0.5340 4.9746 4.9746 5.0038 5.0038 5.4727 5.4727 6.4160 6.4160 6.4232 6.4232 6.9640 6.9640 7.4195 7.4195 8.5095 8.5095 8.5604 8.5604 8.6702 8.6702 8.6843 8.6843 8.8410 8.8410 10.1727 10.1727 10.1995 10.1995 10.8945 10.8945 12.6130 12.6130 13.5936 13.5936 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 0.2370 0.2370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1511 ( 8274 PWs) bands (ev): -69.0582 -69.0582 -69.0345 -69.0345 -66.0536 -66.0536 -66.0491 -66.0491 -38.9336 -38.9336 -38.8800 -38.8800 -37.7828 -37.7828 -37.7071 -37.7071 -37.6902 -37.6902 -37.6844 -37.6844 -33.0118 -33.0118 -33.0003 -33.0003 -32.7310 -32.7310 -32.7220 -32.7220 -32.7181 -32.7181 -32.7145 -32.7145 -0.8064 -0.8064 0.4125 0.4125 4.6469 4.6469 5.1230 5.1230 5.7701 5.7701 6.4091 6.4091 6.5120 6.5120 6.9556 6.9556 7.4500 7.4500 8.3477 8.3477 8.5390 8.5390 8.6510 8.6510 8.8141 8.8141 8.8589 8.8589 9.8786 9.8786 10.9164 10.9164 10.9793 10.9793 12.4447 12.4447 12.8695 12.8695 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 0.6911 0.6911 0.0768 0.0768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3021 ( 8256 PWs) bands (ev): -69.0592 -69.0592 -69.0315 -69.0315 -66.0536 -66.0536 -66.0491 -66.0491 -38.9335 -38.9335 -38.8800 -38.8800 -37.7828 -37.7828 -37.7070 -37.7070 -37.6902 -37.6902 -37.6845 -37.6845 -33.0117 -33.0117 -33.0003 -33.0003 -32.7310 -32.7310 -32.7220 -32.7220 -32.7181 -32.7181 -32.7145 -32.7145 -0.7145 -0.7145 0.2750 0.2750 4.6016 4.6016 4.9544 4.9544 6.1154 6.1154 6.3999 6.3999 6.5835 6.5835 6.9485 6.9485 7.4766 7.4766 8.2178 8.2178 8.5377 8.5377 8.6647 8.6647 8.7818 8.7818 8.8546 8.8546 10.3099 10.3099 10.7567 10.7567 11.0822 11.0822 12.2637 12.2637 12.8130 12.8130 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 0.9602 0.9602 0.1028 0.1028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 8282 PWs) bands (ev): -69.0492 -69.0492 -69.0434 -69.0434 -66.0529 -66.0529 -66.0513 -66.0513 -38.9154 -38.9154 -38.8962 -38.8962 -37.7498 -37.7498 -37.7154 -37.7154 -37.7026 -37.7026 -37.6952 -37.6952 -33.0093 -33.0093 -33.0044 -33.0044 -32.7307 -32.7307 -32.7267 -32.7267 -32.7170 -32.7170 -32.7152 -32.7152 -0.2045 -0.2045 0.3679 0.3679 4.4645 4.4645 4.6510 4.6510 5.8855 5.8855 6.4358 6.4358 6.6745 6.6745 7.0335 7.0335 7.4592 7.4592 8.0090 8.0090 8.1255 8.1255 8.3209 8.3209 8.6062 8.6062 8.6749 8.6749 9.7700 9.7700 9.8051 9.8051 11.4828 11.4828 12.1565 12.1565 14.1730 14.1730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1511 ( 8276 PWs) bands (ev): -69.0492 -69.0492 -69.0424 -69.0424 -66.0529 -66.0529 -66.0513 -66.0513 -38.9153 -38.9153 -38.8962 -38.8962 -37.7498 -37.7498 -37.7154 -37.7154 -37.7026 -37.7026 -37.6952 -37.6952 -33.0093 -33.0093 -33.0044 -33.0044 -32.7307 -32.7307 -32.7267 -32.7267 -32.7170 -32.7170 -32.7152 -32.7152 -0.1540 -0.1540 0.3461 0.3461 4.2382 4.2382 4.4494 4.4494 6.2467 6.2467 6.5990 6.5990 6.6698 6.6698 7.0410 7.0410 7.4503 7.4503 8.0051 8.0051 8.1340 8.1340 8.3154 8.3154 8.4356 8.4356 8.5669 8.5669 10.0450 10.0450 10.4043 10.4043 11.5629 11.5629 12.1544 12.1544 13.3775 13.3775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3021 ( 8240 PWs) bands (ev): -69.0471 -69.0471 -69.0404 -69.0404 -66.0529 -66.0529 -66.0513 -66.0513 -38.9153 -38.9153 -38.8961 -38.8961 -37.7498 -37.7498 -37.7154 -37.7154 -37.7025 -37.7025 -37.6952 -37.6952 -33.0093 -33.0093 -33.0044 -33.0044 -32.7306 -32.7306 -32.7266 -32.7266 -32.7169 -32.7169 -32.7151 -32.7151 -0.0942 -0.0942 0.3148 0.3148 4.0948 4.0948 4.2521 4.2521 6.5876 6.5876 6.6720 6.6720 6.7134 6.7134 7.0489 7.0489 7.4523 7.4523 8.0078 8.0078 8.1302 8.1302 8.3157 8.3157 8.3650 8.3650 8.4073 8.4073 10.7979 10.7979 10.8119 10.8119 11.6595 11.6595 12.1449 12.1449 12.5308 12.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 8269 PWs) bands (ev): -69.0624 -69.0624 -69.0307 -69.0307 -66.0538 -66.0538 -66.0479 -66.0479 -38.9425 -38.9425 -38.8728 -38.8728 -37.7995 -37.7995 -37.7075 -37.7075 -37.6914 -37.6914 -37.6667 -37.6667 -33.0121 -33.0121 -32.9988 -32.9988 -32.7292 -32.7292 -32.7218 -32.7218 -32.7183 -32.7183 -32.7135 -32.7135 -1.1997 -1.1997 0.5089 0.5089 4.7173 4.7173 5.4259 5.4259 5.8255 5.8255 6.4730 6.4730 6.5900 6.5900 6.6026 6.6026 7.5217 7.5217 8.5380 8.5380 8.6204 8.6204 8.6352 8.6352 8.9377 8.9377 9.1360 9.1360 10.5986 10.5986 10.7377 10.7377 11.2018 11.2018 11.2724 11.2724 14.1706 14.1706 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 0.0003 0.0003 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 = 0.1429 0.1429 0.1511 ( 8266 PWs) bands (ev): -69.0638 -69.0638 -69.0288 -69.0288 -66.0538 -66.0538 -66.0479 -66.0479 -38.9425 -38.9425 -38.8728 -38.8728 -37.7995 -37.7995 -37.7074 -37.7074 -37.6915 -37.6915 -37.6667 -37.6667 -33.0121 -33.0121 -32.9988 -32.9988 -32.7292 -32.7292 -32.7218 -32.7218 -32.7183 -32.7183 -32.7135 -32.7135 -1.1195 -1.1195 0.3430 0.3430 4.8210 4.8210 5.4301 5.4301 5.8732 5.8732 6.4168 6.4168 6.5893 6.5893 6.6844 6.6844 7.6114 7.6114 8.4086 8.4086 8.6464 8.6464 8.8743 8.8743 8.9419 8.9419 9.1400 9.1400 10.0873 10.0873 10.6132 10.6132 10.9839 10.9839 11.8646 11.8646 13.5269 13.5269 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 0.0261 0.0261 0.0002 0.0002 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 = 0.1429 0.1429-0.3021 ( 8262 PWs) bands (ev): -69.0639 -69.0639 -69.0283 -69.0283 -66.0538 -66.0538 -66.0479 -66.0479 -38.9425 -38.9425 -38.8728 -38.8728 -37.7995 -37.7995 -37.7073 -37.7073 -37.6915 -37.6915 -37.6667 -37.6667 -33.0121 -33.0121 -32.9988 -32.9988 -32.7292 -32.7292 -32.7218 -32.7218 -32.7183 -32.7183 -32.7135 -32.7135 -1.0214 -1.0214 0.1652 0.1652 4.9460 4.9460 5.3514 5.3514 5.9885 5.9885 6.3837 6.3837 6.5820 6.5820 6.7481 6.7481 7.6746 7.6746 8.3946 8.3946 8.6635 8.6635 8.9261 8.9261 9.1216 9.1216 9.1378 9.1378 9.7686 9.7686 10.6674 10.6674 10.6991 10.6991 11.7440 11.7440 13.7967 13.7967 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 0.0006 0.0006 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 8274 PWs) bands (ev): -69.0575 -69.0575 -69.0348 -69.0348 -66.0538 -66.0538 -66.0497 -66.0497 -38.9311 -38.9311 -38.8826 -38.8826 -37.7803 -37.7803 -37.7081 -37.7081 -37.7028 -37.7028 -37.6709 -37.6709 -33.0132 -33.0132 -32.9999 -32.9999 -32.7321 -32.7321 -32.7231 -32.7231 -32.7203 -32.7203 -32.7123 -32.7123 -0.7226 -0.7226 0.6055 0.6055 5.0441 5.0441 5.1215 5.1215 5.4525 5.4525 6.1712 6.1712 6.5262 6.5262 6.9283 6.9283 7.2961 7.2961 8.1062 8.1062 8.4152 8.4152 8.6449 8.6449 8.8007 8.8007 8.8865 8.8865 10.1275 10.1275 10.1902 10.1902 10.7761 10.7761 11.3668 11.3668 14.1414 14.1414 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 0.8575 0.8575 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1511 ( 8278 PWs) bands (ev): -69.0576 -69.0576 -69.0350 -69.0350 -66.0538 -66.0538 -66.0497 -66.0497 -38.9311 -38.9311 -38.8826 -38.8826 -37.7804 -37.7804 -37.7081 -37.7081 -37.7028 -37.7028 -37.6709 -37.6709 -33.0132 -33.0132 -32.9999 -32.9999 -32.7321 -32.7321 -32.7232 -32.7232 -32.7203 -32.7203 -32.7123 -32.7123 -0.6493 -0.6493 0.4930 0.4930 4.7965 4.7965 5.0789 5.0789 5.8273 5.8273 6.2154 6.2154 6.4898 6.4898 6.9103 6.9103 7.3824 7.3824 8.0240 8.0240 8.4173 8.4173 8.7203 8.7203 8.8029 8.8029 8.8869 8.8869 9.8490 9.8490 10.3965 10.3965 10.9240 10.9240 11.5442 11.5442 13.5173 13.5173 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 0.9995 0.9995 0.8366 0.8366 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3021 ( 8276 PWs) bands (ev): -69.0580 -69.0580 -69.0344 -69.0344 -66.0538 -66.0538 -66.0497 -66.0497 -38.9310 -38.9310 -38.8826 -38.8826 -37.7804 -37.7804 -37.7081 -37.7081 -37.7027 -37.7027 -37.6709 -37.6709 -33.0132 -33.0132 -32.9999 -32.9999 -32.7321 -32.7321 -32.7232 -32.7232 -32.7203 -32.7203 -32.7123 -32.7123 -0.5595 -0.5595 0.3642 0.3642 4.7700 4.7700 4.9096 4.9096 6.1817 6.1817 6.2171 6.2171 6.4347 6.4347 6.8929 6.8929 7.4410 7.4410 7.9820 7.9820 8.4334 8.4334 8.7478 8.7478 8.7993 8.7993 8.8288 8.8288 10.1716 10.1716 10.2104 10.2104 10.8708 10.8708 11.8102 11.8102 13.1903 13.1903 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 0.9966 0.9966 0.8690 0.8690 0.4326 0.4326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 8279 PWs) bands (ev): -69.0491 -69.0491 -69.0426 -69.0426 -66.0532 -66.0532 -66.0518 -66.0518 -38.9150 -38.9150 -38.8972 -38.8972 -37.7552 -37.7552 -37.7297 -37.7297 -37.6937 -37.6937 -37.6811 -37.6811 -33.0117 -33.0117 -33.0032 -33.0032 -32.7318 -32.7318 -32.7278 -32.7278 -32.7196 -32.7196 -32.7125 -32.7125 -0.0674 -0.0674 0.4696 0.4696 4.5184 4.5184 4.6296 4.6296 6.0260 6.0260 6.4531 6.4531 6.6360 6.6360 6.8837 6.8837 7.3520 7.3520 7.6569 7.6569 8.3562 8.3562 8.4185 8.4185 8.5765 8.5765 8.6336 8.6336 9.6681 9.6681 9.7160 9.7160 11.0081 11.0081 11.2897 11.2897 13.9421 13.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1511 ( 8272 PWs) bands (ev): -69.0484 -69.0484 -69.0424 -69.0424 -66.0532 -66.0532 -66.0518 -66.0518 -38.9150 -38.9150 -38.8972 -38.8972 -37.7552 -37.7552 -37.7296 -37.7296 -37.6936 -37.6936 -37.6811 -37.6811 -33.0117 -33.0117 -33.0032 -33.0032 -32.7318 -32.7318 -32.7278 -32.7278 -32.7195 -32.7195 -32.7125 -32.7125 -0.0194 -0.0194 0.4479 0.4479 4.3393 4.3393 4.4759 4.4759 6.2471 6.2471 6.4962 6.4962 6.6423 6.6423 7.0176 7.0176 7.3339 7.3339 7.6391 7.6391 8.3220 8.3220 8.4249 8.4249 8.5039 8.5039 8.5546 8.5546 9.8564 9.8564 10.0729 10.0729 11.1818 11.1818 11.3795 11.3795 13.4126 13.4126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3021 ( 8260 PWs) bands (ev): -69.0483 -69.0483 -69.0410 -69.0410 -66.0532 -66.0532 -66.0518 -66.0518 -38.9150 -38.9150 -38.8972 -38.8972 -37.7552 -37.7552 -37.7296 -37.7296 -37.6936 -37.6936 -37.6811 -37.6811 -33.0117 -33.0117 -33.0032 -33.0032 -32.7318 -32.7318 -32.7278 -32.7278 -32.7195 -32.7195 -32.7125 -32.7125 0.0376 0.0376 0.4173 0.4173 4.2248 4.2248 4.3098 4.3098 6.4054 6.4054 6.5182 6.5182 6.7045 6.7045 7.1299 7.1299 7.3145 7.3145 7.6225 7.6225 8.2918 8.2918 8.4016 8.4016 8.4438 8.4438 8.5133 8.5133 10.2122 10.2122 10.3127 10.3127 11.2753 11.2753 11.7334 11.7334 12.9404 12.9404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 8261 PWs) bands (ev): -69.0535 -69.0535 -69.0359 -69.0359 -66.0541 -66.0541 -66.0512 -66.0512 -38.9239 -38.9239 -38.8898 -38.8898 -37.7734 -37.7734 -37.7287 -37.7287 -37.6914 -37.6914 -37.6629 -37.6629 -33.0146 -33.0146 -33.0010 -33.0010 -32.7340 -32.7340 -32.7272 -32.7272 -32.7202 -32.7202 -32.7113 -32.7113 -0.2821 -0.2821 0.7471 0.7471 4.8362 4.8362 5.1164 5.1164 5.7487 5.7487 5.7849 5.7849 6.7815 6.7815 6.8636 6.8636 7.3009 7.3009 7.7840 7.7840 7.8846 7.8846 8.5303 8.5303 8.6563 8.6563 8.9948 8.9948 9.8859 9.8859 9.9058 9.9058 10.6383 10.6383 10.6833 10.6833 13.0839 13.0839 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 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 = 0.2857 0.2857 0.1511 ( 8252 PWs) bands (ev): -69.0527 -69.0527 -69.0357 -69.0357 -66.0541 -66.0541 -66.0512 -66.0512 -38.9239 -38.9239 -38.8898 -38.8898 -37.7734 -37.7734 -37.7287 -37.7287 -37.6914 -37.6914 -37.6629 -37.6629 -33.0146 -33.0146 -33.0010 -33.0010 -32.7339 -32.7339 -32.7272 -32.7272 -32.7202 -32.7202 -32.7113 -32.7113 -0.2172 -0.2172 0.6666 0.6666 4.7561 4.7561 5.1807 5.1807 5.3666 5.3666 6.2773 6.2773 6.6639 6.6639 6.8435 6.8435 7.3839 7.3839 7.7323 7.7323 7.9302 7.9302 8.6109 8.6109 8.6593 8.6593 8.9918 8.9918 9.6787 9.6787 9.7914 9.7914 10.7652 10.7652 11.1094 11.1094 13.0809 13.0809 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 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 = 0.2857 0.2857-0.3021 ( 8260 PWs) bands (ev): -69.0518 -69.0518 -69.0373 -69.0373 -66.0541 -66.0541 -66.0512 -66.0512 -38.9239 -38.9239 -38.8898 -38.8898 -37.7735 -37.7735 -37.7286 -37.7286 -37.6914 -37.6914 -37.6629 -37.6629 -33.0146 -33.0146 -33.0010 -33.0010 -32.7339 -32.7339 -32.7272 -32.7272 -32.7202 -32.7202 -32.7113 -32.7113 -0.1375 -0.1375 0.5708 0.5708 4.6829 4.6829 5.2311 5.2311 5.2623 5.2623 6.5036 6.5036 6.5391 6.5391 6.8378 6.8378 7.3674 7.3674 7.7969 7.7969 7.9725 7.9725 8.5967 8.5967 8.6627 8.6627 8.9862 8.9862 9.5028 9.5028 9.9033 9.9033 10.8249 10.8249 11.5842 11.5842 12.8382 12.8382 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 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 = 0.2857 0.4286-0.0000 ( 8260 PWs) bands (ev): -69.0463 -69.0463 -69.0416 -69.0416 -66.0539 -66.0539 -66.0529 -66.0529 -38.9135 -38.9135 -38.9003 -38.9003 -37.7628 -37.7628 -37.7471 -37.7471 -37.6769 -37.6769 -37.6652 -37.6652 -33.0138 -33.0138 -33.0039 -33.0039 -32.7339 -32.7339 -32.7312 -32.7312 -32.7194 -32.7194 -32.7119 -32.7119 0.2988 0.2988 0.7154 0.7154 4.4846 4.4846 4.5133 4.5133 6.2318 6.2318 6.4042 6.4042 6.6560 6.6560 7.0562 7.0562 7.1492 7.1492 7.3821 7.3821 7.9447 7.9447 8.2932 8.2932 8.5257 8.5257 8.8745 8.8745 9.3612 9.3612 9.4587 9.4587 10.6748 10.6748 10.6958 10.6958 12.6508 12.6508 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 0.0258 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1511 ( 8260 PWs) bands (ev): -69.0469 -69.0469 -69.0411 -69.0411 -66.0539 -66.0539 -66.0529 -66.0529 -38.9135 -38.9135 -38.9003 -38.9003 -37.7628 -37.7628 -37.7471 -37.7471 -37.6768 -37.6768 -37.6652 -37.6652 -33.0138 -33.0138 -33.0039 -33.0039 -32.7339 -32.7339 -32.7312 -32.7312 -32.7194 -32.7194 -32.7119 -32.7119 0.3377 0.3377 0.6963 0.6963 4.4242 4.4242 4.5005 4.5005 5.9665 5.9665 6.4913 6.4913 6.7435 6.7435 7.0776 7.0776 7.2334 7.2334 7.3236 7.3236 7.9686 7.9686 8.2917 8.2917 8.5351 8.5351 8.8382 8.8382 9.3792 9.3792 9.4741 9.4741 10.8257 10.8257 10.9421 10.9421 12.6051 12.6051 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 0.2760 0.2760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3021 ( 8254 PWs) bands (ev): -69.0477 -69.0477 -69.0396 -69.0396 -66.0539 -66.0539 -66.0529 -66.0529 -38.9135 -38.9135 -38.9003 -38.9003 -37.7627 -37.7627 -37.7471 -37.7471 -37.6768 -37.6768 -37.6653 -37.6653 -33.0138 -33.0138 -33.0039 -33.0039 -32.7339 -32.7339 -32.7312 -32.7312 -32.7194 -32.7194 -32.7119 -32.7119 0.3841 0.3841 0.6697 0.6697 4.3671 4.3671 4.4803 4.4803 5.8754 5.8754 6.3800 6.3800 6.9138 6.9138 7.0374 7.0374 7.2141 7.2141 7.3776 7.3776 8.0130 8.0130 8.2694 8.2694 8.5347 8.5347 8.8139 8.8139 9.3734 9.3734 9.5243 9.5243 10.9389 10.9389 11.2144 11.2144 12.7867 12.7867 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 0.6941 0.6941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 8235 PWs) bands (ev): -69.0430 -69.0430 -69.0407 -69.0407 -66.0543 -66.0543 -66.0540 -66.0540 -38.9102 -38.9102 -38.9048 -38.9048 -37.7649 -37.7649 -37.7592 -37.7592 -37.6632 -37.6632 -37.6584 -37.6584 -33.0128 -33.0128 -33.0071 -33.0071 -32.7350 -32.7350 -32.7340 -32.7340 -32.7175 -32.7175 -32.7135 -32.7135 0.7239 0.7239 0.8937 0.8937 4.2428 4.2428 4.2645 4.2645 6.3397 6.3397 6.6036 6.6036 6.9781 6.9781 7.0161 7.0161 7.1613 7.1613 7.3262 7.3262 7.7056 7.7056 8.0665 8.0665 8.4162 8.4162 8.7588 8.7588 9.0469 9.0469 9.1620 9.1620 10.6138 10.6138 10.6340 10.6340 12.1510 12.1510 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 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1511 ( 8243 PWs) bands (ev): -69.0436 -69.0436 -69.0412 -69.0412 -66.0543 -66.0543 -66.0540 -66.0540 -38.9102 -38.9102 -38.9048 -38.9048 -37.7649 -37.7649 -37.7592 -37.7592 -37.6632 -37.6632 -37.6584 -37.6584 -33.0128 -33.0128 -33.0071 -33.0071 -32.7350 -32.7350 -32.7340 -32.7340 -32.7175 -32.7175 -32.7135 -32.7135 0.7429 0.7429 0.8871 0.8871 4.2684 4.2684 4.3237 4.3237 6.1371 6.1371 6.5936 6.5936 6.7473 6.7473 6.9633 6.9633 7.1964 7.1964 7.4225 7.4225 7.7487 7.7487 8.0645 8.0645 8.3945 8.3945 8.7243 8.7243 9.0410 9.0410 9.1148 9.1148 10.7489 10.7489 10.7844 10.7844 12.3767 12.3767 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3021 ( 8248 PWs) bands (ev): -69.0439 -69.0439 -69.0413 -69.0413 -66.0543 -66.0543 -66.0540 -66.0540 -38.9102 -38.9102 -38.9048 -38.9048 -37.7649 -37.7649 -37.7592 -37.7592 -37.6632 -37.6632 -37.6584 -37.6584 -33.0128 -33.0128 -33.0072 -33.0072 -32.7350 -32.7350 -32.7340 -32.7340 -32.7175 -32.7175 -32.7135 -32.7135 0.7652 0.7652 0.8774 0.8774 4.2952 4.2952 4.3901 4.3901 5.9814 5.9814 6.5441 6.5441 6.5707 6.5707 6.9037 6.9037 7.2327 7.2327 7.4695 7.4695 7.8095 7.8095 8.0458 8.0458 8.3726 8.3726 8.6896 8.6896 9.0389 9.0389 9.0759 9.0759 10.8414 10.8414 10.9103 10.9103 12.8359 12.8359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8251 ev ! total energy = -686.28212297 Ry Harris-Foulkes estimate = -686.28212297 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -777.04995831 Ry hartree contribution = 398.97506983 Ry xc contribution = -94.71654811 Ry ewald contribution = -213.49013345 Ry smearing contrib. (-TS) = -0.00055293 Ry convergence has been achieved in 14 iterations Writing output data file MgMnGe.save init_run : 1.77s CPU 1.86s WALL ( 1 calls) electrons : 76.63s CPU 77.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.14s CPU 67.91s WALL ( 14 calls) sum_band : 8.93s CPU 9.00s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 15 calls) v_h : 0.02s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.41s CPU 0.42s WALL ( 15 calls) mix_rho : 0.05s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.27s WALL ( 870 calls) cegterg : 64.30s CPU 64.89s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.18s WALL ( 420 calls) addusdens : 0.15s CPU 0.15s WALL ( 14 calls) Called by *egterg: h_psi : 40.30s CPU 40.74s WALL ( 1740 calls) s_psi : 1.41s CPU 1.40s WALL ( 1740 calls) g_psi : 0.15s CPU 0.13s WALL ( 1290 calls) cdiaghg : 14.50s CPU 14.57s WALL ( 1710 calls) cegterg:over : 2.85s CPU 2.97s WALL ( 1290 calls) cegterg:upda : 2.54s CPU 2.63s WALL ( 1290 calls) cegterg:last : 0.96s CPU 0.93s WALL ( 423 calls) cdiaghg:chol : 0.94s CPU 0.86s WALL ( 1710 calls) cdiaghg:inve : 0.60s CPU 0.54s WALL ( 1710 calls) cdiaghg:para : 0.88s CPU 0.98s WALL ( 3420 calls) Called by h_psi: h_psi:vloc : 35.48s CPU 35.80s WALL ( 1740 calls) h_psi:vnl : 4.67s CPU 4.77s WALL ( 1740 calls) add_vuspsi : 2.32s CPU 2.32s WALL ( 1740 calls) General routines calbec : 3.22s CPU 3.34s WALL ( 2160 calls) fft : 0.12s CPU 0.13s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 39.78s CPU 40.26s WALL ( 358520 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 14.41s CPU 14.56s WALL ( 359085 calls) PWSCF : 1m21.97s CPU 1m24.19s WALL This run was terminated on: 18:53:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=