Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:33 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 33 33 9 871 871 135 Max 34 34 10 876 876 140 Sum 1201 1201 349 31463 31463 4945 bravais-lattice index = 14 lattice parameter (alat) = 6.8862 a.u. unit-cell volume = 326.5364 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.886162 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 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Mn 15.00 54.93800 Mn( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 6 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 7 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 8 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(13) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(15) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 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 [-1,0,0] -2C4 -7 -8 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 4 -4 180 deg rotation - cart. axis [1,0,0] 2C2'-2C2' 2 -2 3 -3 180 deg rotation - cart. axis [0,0,1] 2C2''-2C2' 5 6 -6 -5 180 deg rotation - cart. axis [0,1,1] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [-1,0,0] E s_h -s_h 12 -12 inv. 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 10 -10 11 -11 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 13 14 -14 -13 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 Dense grid: 31463 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 232, 52) NL pseudopotentials 0.24 Mb ( 116, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 873) G-vector shells 0.00 Mb ( 242) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 232, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 43.99570, renormalised to 44.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -496.10200498 Ry Harris-Foulkes estimate = -498.50233436 Ry estimated scf accuracy < 2.81461786 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.2 secs total energy = -496.02717648 Ry Harris-Foulkes estimate = -508.54420348 Ry estimated scf accuracy < 57.42470281 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 3.7 total cpu time spent up to now is 19.8 secs total energy = -497.87201438 Ry Harris-Foulkes estimate = -498.88083425 Ry estimated scf accuracy < 8.91957712 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -498.20959914 Ry Harris-Foulkes estimate = -498.26811449 Ry estimated scf accuracy < 0.27002116 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 3.4 total cpu time spent up to now is 27.3 secs total energy = -498.10586474 Ry Harris-Foulkes estimate = -498.32217236 Ry estimated scf accuracy < 1.82035595 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.3 secs total energy = -498.24859290 Ry Harris-Foulkes estimate = -498.34665942 Ry estimated scf accuracy < 2.61257336 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 1.2 total cpu time spent up to now is 34.4 secs total energy = -498.26705615 Ry Harris-Foulkes estimate = -498.27739821 Ry estimated scf accuracy < 0.41678407 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.5 secs total energy = -498.26438416 Ry Harris-Foulkes estimate = -498.27023389 Ry estimated scf accuracy < 0.12732414 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.6 total cpu time spent up to now is 40.7 secs total energy = -498.26833958 Ry Harris-Foulkes estimate = -498.26834890 Ry estimated scf accuracy < 0.00011147 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 5.1 total cpu time spent up to now is 47.4 secs total energy = -498.27008860 Ry Harris-Foulkes estimate = -498.27026483 Ry estimated scf accuracy < 0.00162226 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.2 total cpu time spent up to now is 51.6 secs total energy = -498.27008066 Ry Harris-Foulkes estimate = -498.27026113 Ry estimated scf accuracy < 0.00220646 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 3.2 total cpu time spent up to now is 55.7 secs total energy = -498.27020254 Ry Harris-Foulkes estimate = -498.27023715 Ry estimated scf accuracy < 0.00130339 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 58.8 secs total energy = -498.27019416 Ry Harris-Foulkes estimate = -498.27021090 Ry estimated scf accuracy < 0.00035447 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.6 total cpu time spent up to now is 62.0 secs total energy = -498.27020280 Ry Harris-Foulkes estimate = -498.27020315 Ry estimated scf accuracy < 0.00000325 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 4.2 total cpu time spent up to now is 66.8 secs total energy = -498.27020519 Ry Harris-Foulkes estimate = -498.27020489 Ry estimated scf accuracy < 0.00002624 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 1.1 total cpu time spent up to now is 69.8 secs total energy = -498.27020241 Ry Harris-Foulkes estimate = -498.27020543 Ry estimated scf accuracy < 0.00005855 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.6 total cpu time spent up to now is 73.5 secs total energy = -498.27020373 Ry Harris-Foulkes estimate = -498.27020376 Ry estimated scf accuracy < 0.00000034 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 2.6 total cpu time spent up to now is 77.1 secs total energy = -498.27020376 Ry Harris-Foulkes estimate = -498.27020379 Ry estimated scf accuracy < 0.00000055 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -498.27020377 Ry Harris-Foulkes estimate = -498.27020377 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 1.8 total cpu time spent up to now is 83.3 secs total energy = -498.27020377 Ry Harris-Foulkes estimate = -498.27020377 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 2.9 total cpu time spent up to now is 86.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -63.9829 -63.9829 -33.7540 -33.7540 -32.5505 -32.5505 -32.5474 -32.5474 -0.0169 -0.0169 -0.0078 -0.0078 0.4274 0.4274 0.4374 0.4374 0.4625 0.4625 4.4542 4.4542 10.2678 10.2678 11.7105 11.7105 11.8203 11.8203 11.9657 11.9657 11.9748 11.9748 11.9835 11.9835 14.2751 14.2751 14.3135 14.3135 14.5461 14.5461 15.0576 15.0576 15.2913 15.2913 15.3388 15.3388 15.3812 15.3812 15.3839 15.3839 15.7501 15.7501 15.7940 15.7940 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 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 0.1429 ( 3931 PWs) bands (ev): -63.9848 -63.9848 -33.7545 -33.7545 -32.5510 -32.5510 -32.5481 -32.5481 -0.0107 -0.0107 -0.0034 -0.0034 0.4350 0.4350 0.4431 0.4431 0.4646 0.4646 4.6905 4.6905 10.3514 10.3514 11.4458 11.4458 11.9578 11.9578 11.9832 11.9832 11.9934 11.9934 12.0232 12.0232 13.9072 13.9072 14.0251 14.0251 14.2286 14.2286 14.6259 14.6259 15.0326 15.0326 15.1608 15.1608 15.2677 15.2677 15.3155 15.3155 15.6475 15.6475 16.1453 16.1453 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 0.9965 0.9965 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 0.2857 ( 3948 PWs) bands (ev): -63.9862 -63.9862 -33.7556 -33.7556 -32.5525 -32.5525 -32.5491 -32.5491 -0.0017 -0.0017 0.0106 0.0106 0.4452 0.4452 0.4626 0.4626 0.4698 0.4698 5.3720 5.3720 9.9705 9.9705 11.0480 11.0480 11.9880 11.9880 11.9968 11.9968 12.1538 12.1538 12.3871 12.3871 13.4882 13.4882 13.5376 13.5376 13.9606 13.9606 14.0549 14.0549 14.6754 14.6754 14.8140 14.8140 14.9327 14.9327 15.1754 15.1754 15.4199 15.4199 16.1443 16.1443 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 0.8828 0.8828 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 3960 PWs) bands (ev): -63.9872 -63.9872 -33.7564 -33.7564 -32.5540 -32.5540 -32.5494 -32.5494 0.0037 0.0037 0.0228 0.0228 0.4516 0.4516 0.4719 0.4719 0.4826 0.4826 6.3152 6.3152 8.6771 8.6771 11.2945 11.2945 11.9405 11.9405 11.9685 11.9685 12.2770 12.2770 12.8608 12.8608 13.3597 13.3597 13.4060 13.4060 13.7823 13.7823 13.8979 13.8979 14.2901 14.2901 14.5059 14.5059 14.6099 14.6099 14.8367 14.8367 15.3616 15.3616 16.1388 16.1388 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 0.9989 0.9989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 3936 PWs) bands (ev): -63.9851 -63.9851 -33.7550 -33.7550 -32.5512 -32.5512 -32.5489 -32.5489 -0.0055 -0.0055 0.0005 0.0005 0.4421 0.4421 0.4476 0.4476 0.4662 0.4662 4.9224 4.9224 10.4420 10.4420 11.4017 11.4017 11.7855 11.7855 11.9123 11.9123 12.0606 12.0606 12.1848 12.1848 13.5417 13.5417 13.7806 13.7806 14.2043 14.2043 14.3621 14.3621 14.8640 14.8640 15.1566 15.1566 15.2474 15.2474 15.5474 15.5474 15.6515 15.6515 15.9717 15.9717 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 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 0.2857 ( 3939 PWs) bands (ev): -63.9849 -63.9849 -33.7559 -33.7559 -32.5524 -32.5524 -32.5500 -32.5500 0.0021 0.0021 0.0124 0.0124 0.4504 0.4504 0.4639 0.4639 0.4718 0.4718 5.5878 5.5878 10.1101 10.1101 11.0980 11.0980 11.7656 11.7656 11.9061 11.9061 12.3431 12.3431 12.3707 12.3707 13.2038 13.2038 13.5094 13.5094 13.7628 13.7628 14.2713 14.2713 14.5470 14.5470 14.8364 14.8364 15.1047 15.1047 15.2148 15.2148 15.3865 15.3865 15.8800 15.8800 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 3948 PWs) bands (ev): -63.9856 -63.9856 -33.7567 -33.7567 -32.5539 -32.5539 -32.5502 -32.5502 0.0070 0.0070 0.0224 0.0224 0.4563 0.4563 0.4690 0.4690 0.4858 0.4858 6.4941 6.4941 8.8794 8.8794 11.3904 11.3904 11.6886 11.6886 11.9332 11.9332 12.3672 12.3672 12.8175 12.8175 13.1978 13.1978 13.3289 13.3289 13.8752 13.8752 13.9346 13.9346 14.1508 14.1508 14.6171 14.6171 14.7657 14.7657 14.8899 14.8899 15.2935 15.2935 15.8615 15.8615 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 0.9982 0.9982 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 3952 PWs) bands (ev): -63.9860 -63.9860 -33.7568 -33.7568 -32.5525 -32.5525 -32.5520 -32.5520 0.0090 0.0090 0.0170 0.0170 0.4569 0.4569 0.4671 0.4671 0.4824 0.4824 6.1983 6.1983 10.3448 10.3448 10.6670 10.6670 11.6287 11.6287 11.8625 11.8625 12.4168 12.4168 12.7678 12.7678 12.7945 12.7945 13.2075 13.2075 13.8149 13.8149 14.4198 14.4198 14.4955 14.4955 14.5156 14.5156 15.0214 15.0214 15.0521 15.0521 15.4776 15.4776 15.5892 15.5892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 3942 PWs) bands (ev): -63.9845 -63.9845 -33.7575 -33.7575 -32.5538 -32.5538 -32.5522 -32.5522 0.0134 0.0134 0.0209 0.0209 0.4594 0.4594 0.4682 0.4682 0.4961 0.4961 6.9914 6.9914 9.4178 9.4178 10.8516 10.8516 11.7639 11.7639 11.8805 11.8805 12.5230 12.5230 12.7006 12.7006 12.9525 12.9525 13.2912 13.2912 13.9283 13.9283 13.9789 13.9789 14.2327 14.2327 14.6282 14.6282 14.6827 14.6827 15.0722 15.0722 15.2627 15.2627 15.2958 15.2958 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 0.9959 0.9959 0.8153 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 3966 PWs) bands (ev): -63.9872 -63.9872 -33.7582 -33.7582 -32.5543 -32.5543 -32.5534 -32.5534 0.0177 0.0177 0.0193 0.0193 0.4554 0.4554 0.4722 0.4722 0.5077 0.5077 7.5971 7.5971 9.9590 9.9590 10.0555 10.0555 11.8437 11.8437 11.9377 11.9377 12.5954 12.5954 12.7055 12.7055 12.7959 12.7959 13.4937 13.4937 13.8032 13.8032 14.1023 14.1023 14.1538 14.1538 14.5020 14.5020 14.6433 14.6433 14.8365 14.8365 14.9484 14.9484 15.3590 15.3590 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 0.9877 0.9877 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 3929 PWs) bands (ev): -63.9840 -63.9840 -33.7553 -33.7553 -32.5521 -32.5521 -32.5489 -32.5489 -0.0043 -0.0043 0.0062 0.0062 0.4440 0.4440 0.4552 0.4552 0.4667 0.4667 5.1491 5.1491 10.5163 10.5163 11.5529 11.5529 11.6386 11.6386 11.7375 11.7375 12.2094 12.2094 12.2161 12.2161 13.2053 13.2053 13.8851 13.8851 13.9003 13.9003 14.5564 14.5564 14.7681 14.7681 14.8663 14.8663 15.1223 15.1223 15.2868 15.2868 15.8482 15.8482 15.9153 15.9153 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 0.0082 0.0082 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 0.2857 ( 3946 PWs) bands (ev): -63.9856 -63.9856 -33.7563 -33.7563 -32.5530 -32.5530 -32.5501 -32.5501 0.0037 0.0037 0.0150 0.0150 0.4532 0.4532 0.4667 0.4667 0.4726 0.4726 5.7988 5.7988 10.2242 10.2242 11.1493 11.1493 11.6560 11.6560 11.9015 11.9015 12.3558 12.3558 12.4022 12.4022 13.0475 13.0475 13.5161 13.5161 13.6129 13.6129 14.3621 14.3621 14.5549 14.5549 14.6948 14.6948 15.0315 15.0315 15.1222 15.1222 15.4379 15.4379 15.8617 15.8617 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 0.6448 0.6448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 3951 PWs) bands (ev): -63.9858 -63.9858 -33.7570 -33.7570 -32.5543 -32.5543 -32.5505 -32.5505 0.0089 0.0089 0.0225 0.0225 0.4590 0.4590 0.4680 0.4680 0.4873 0.4873 6.6697 6.6697 9.0769 9.0769 11.3298 11.3298 11.6224 11.6224 11.9951 11.9951 12.4122 12.4122 12.7841 12.7841 13.1867 13.1867 13.2367 13.2367 13.4691 13.4691 14.2107 14.2107 14.2524 14.2524 14.6050 14.6050 14.7895 14.7895 14.9647 14.9647 15.1493 15.1493 15.7780 15.7780 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 0.9992 0.9992 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 3952 PWs) bands (ev): -63.9860 -63.9860 -33.7571 -33.7571 -32.5532 -32.5532 -32.5518 -32.5518 0.0088 0.0088 0.0187 0.0187 0.4560 0.4560 0.4704 0.4704 0.4820 0.4820 6.3869 6.3869 10.3094 10.3094 10.8448 10.8448 11.7199 11.7199 11.8289 11.8289 12.3978 12.3978 12.7022 12.7022 12.8347 12.8347 13.2248 13.2248 13.5601 13.5601 14.4363 14.4363 14.5323 14.5323 14.5990 14.5990 14.6958 14.6958 14.9790 14.9790 15.6909 15.6909 15.7547 15.7547 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 0.9995 0.9995 0.6267 0.6267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 3938 PWs) bands (ev): -63.9840 -63.9840 -33.7577 -33.7577 -32.5540 -32.5540 -32.5523 -32.5523 0.0128 0.0128 0.0207 0.0207 0.4558 0.4558 0.4720 0.4720 0.4946 0.4946 7.1281 7.1281 9.5856 9.5856 10.8125 10.8125 11.8843 11.8843 11.9693 11.9693 12.5294 12.5294 12.6749 12.6749 12.9280 12.9280 13.2398 13.2398 13.4639 13.4639 14.2698 14.2698 14.3840 14.3840 14.5399 14.5399 14.6737 14.6737 14.9603 14.9603 15.2216 15.2216 15.5651 15.5651 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 0.8953 0.8953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 3937 PWs) bands (ev): -63.9837 -63.9837 -33.7582 -33.7582 -32.5540 -32.5540 -32.5537 -32.5537 0.0152 0.0152 0.0188 0.0188 0.4502 0.4502 0.4759 0.4759 0.5043 0.5043 7.6520 7.6520 10.0756 10.0756 10.2536 10.2536 11.8944 11.8944 11.9660 11.9660 12.5977 12.5977 12.7242 12.7242 12.8283 12.8283 13.4163 13.4163 13.5388 13.5388 14.1274 14.1274 14.3099 14.3099 14.3970 14.3970 14.6573 14.6573 15.0295 15.0295 15.2136 15.2136 15.3383 15.3383 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 0.9660 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 3935 PWs) bands (ev): -63.9837 -63.9837 -33.7575 -33.7575 -32.5546 -32.5546 -32.5515 -32.5515 0.0087 0.0087 0.0209 0.0209 0.4511 0.4511 0.4768 0.4768 0.4865 0.4865 6.9019 6.9019 10.1936 10.1936 11.3187 11.3187 11.3722 11.3722 12.0093 12.0093 12.5586 12.5586 12.5679 12.5679 12.8884 12.8884 13.2489 13.2489 13.2754 13.2754 14.2081 14.2081 14.4557 14.4557 14.6543 14.6543 14.6889 14.6889 14.8454 14.8454 15.7979 15.7979 15.8902 15.8902 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 0.9726 0.9726 0.7366 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 3937 PWs) bands (ev): -63.9837 -63.9837 -33.7580 -33.7580 -32.5549 -32.5549 -32.5523 -32.5523 0.0111 0.0111 0.0193 0.0193 0.4462 0.4462 0.4807 0.4807 0.4943 0.4943 7.4736 7.4736 10.0018 10.0018 10.7893 10.7893 11.9406 11.9406 12.1794 12.1794 12.3557 12.3557 12.7147 12.7147 12.9773 12.9773 13.2433 13.2433 13.2972 13.2972 13.9992 13.9992 14.3692 14.3692 14.6597 14.6597 14.7661 14.7661 14.9120 14.9120 15.2568 15.2568 15.7409 15.7409 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 0.9600 0.9600 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 3957 PWs) bands (ev): -63.9860 -63.9860 -33.7585 -33.7585 -32.5549 -32.5549 -32.5535 -32.5535 0.0101 0.0101 0.0156 0.0156 0.4374 0.4374 0.4860 0.4860 0.4978 0.4978 7.7676 7.7676 10.4198 10.4198 10.7732 10.7732 11.7480 11.7480 12.2210 12.2210 12.4960 12.4960 12.5687 12.5687 13.3308 13.3308 13.3631 13.3631 13.3977 13.3977 13.7401 13.7401 14.4158 14.4158 14.5170 14.5170 14.7021 14.7021 15.0667 15.0667 15.3045 15.3045 15.6272 15.6272 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 0.5140 0.5140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 3939 PWs) bands (ev): -63.9838 -63.9838 -33.7587 -33.7587 -32.5557 -32.5557 -32.5530 -32.5530 0.0062 0.0062 0.0114 0.0114 0.4267 0.4267 0.4927 0.4927 0.4965 0.4965 7.8552 7.8552 10.8996 10.8996 11.3124 11.3124 11.4287 11.4287 12.4577 12.4577 12.4979 12.4979 12.5297 12.5297 13.3602 13.3602 13.3951 13.3951 13.5079 13.5079 13.9311 13.9311 14.3013 14.3013 14.5061 14.5061 14.6872 14.6872 14.9182 14.9182 15.1085 15.1085 15.7661 15.7661 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 0.7600 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3931 PWs) bands (ev): -63.9848 -63.9848 -33.7545 -33.7545 -32.5516 -32.5516 -32.5475 -32.5475 -0.0144 -0.0144 -0.0008 -0.0008 0.4303 0.4303 0.4465 0.4465 0.4640 0.4640 4.6890 4.6890 10.3414 10.3414 11.5454 11.5454 11.8771 11.8771 11.9887 11.9887 11.9961 11.9961 12.0344 12.0344 13.9264 13.9264 13.9714 13.9714 14.4694 14.4694 14.5592 14.5592 15.0513 15.0513 15.1643 15.1643 15.2192 15.2192 15.3582 15.3582 15.6034 15.6034 15.7955 15.7955 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 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 = 0.2857-0.0000-0.0000 ( 3948 PWs) bands (ev): -63.9862 -63.9862 -33.7556 -33.7556 -32.5538 -32.5538 -32.5478 -32.5478 -0.0089 -0.0089 0.0141 0.0141 0.4369 0.4369 0.4673 0.4673 0.4673 0.4673 5.3672 5.3672 9.9349 9.9349 11.1662 11.1662 12.0226 12.0226 12.0286 12.0286 12.1628 12.1628 12.3316 12.3316 13.5466 13.5466 13.5885 13.5885 13.8773 13.8773 14.2923 14.2923 14.7662 14.7662 14.8085 14.8085 15.0057 15.0057 15.0213 15.0213 15.2291 15.2291 15.7958 15.7958 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 0.0094 0.0094 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3960 PWs) bands (ev): -63.9872 -63.9872 -33.7565 -33.7565 -32.5556 -32.5556 -32.5479 -32.5479 -0.0046 -0.0046 0.0253 0.0253 0.4422 0.4422 0.4700 0.4700 0.4844 0.4844 6.3094 6.3094 8.6493 8.6493 11.3981 11.3981 12.0186 12.0186 12.0187 12.0187 12.2831 12.2831 12.8658 12.8658 13.4755 13.4755 13.5011 13.5011 13.6925 13.6925 14.1272 14.1272 14.3866 14.3866 14.4375 14.4375 14.6279 14.6279 14.6291 14.6291 15.1151 15.1151 15.7961 15.7961 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 0.9960 0.9960 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3936 PWs) bands (ev): -63.9851 -63.9851 -33.7550 -33.7550 -32.5519 -32.5519 -32.5482 -32.5482 -0.0087 -0.0087 0.0029 0.0029 0.4377 0.4377 0.4514 0.4514 0.4654 0.4654 4.9215 4.9215 10.4343 10.4343 11.4694 11.4694 11.7654 11.7654 11.9205 11.9205 12.0363 12.0363 12.1896 12.1896 13.5872 13.5872 13.7365 13.7365 14.2693 14.2693 14.4791 14.4791 14.9351 14.9351 15.0478 15.0478 15.1168 15.1168 15.4626 15.4626 15.5530 15.5530 15.8417 15.8417 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 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 ( 3939 PWs) bands (ev): -63.9849 -63.9849 -33.7559 -33.7559 -32.5530 -32.5530 -32.5492 -32.5492 0.0011 0.0011 0.0133 0.0133 0.4491 0.4491 0.4675 0.4675 0.4692 0.4692 5.5891 5.5891 10.1212 10.1212 11.0924 11.0924 11.7983 11.7983 11.9008 11.9008 12.3337 12.3337 12.3658 12.3658 13.2033 13.2033 13.5036 13.5036 13.8177 13.8177 14.2725 14.2725 14.5521 14.5521 14.7669 14.7669 15.0162 15.0162 15.1917 15.1917 15.3916 15.3916 15.8822 15.8822 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1429 ( 3939 PWs) bands (ev): -63.9849 -63.9849 -33.7559 -33.7559 -32.5540 -32.5540 -32.5483 -32.5483 -0.0041 -0.0041 0.0159 0.0159 0.4436 0.4436 0.4664 0.4664 0.4716 0.4716 5.5859 5.5859 10.0772 10.0772 11.2040 11.2040 11.8059 11.8059 11.9226 11.9226 12.3028 12.3028 12.3749 12.3749 13.2452 13.2452 13.5838 13.5838 13.7270 13.7270 14.4907 14.4907 14.6447 14.6447 14.6885 14.6885 14.9434 14.9434 15.1199 15.1199 15.3200 15.3200 15.6586 15.6586 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 0.9863 0.9863 0.7420 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3948 PWs) bands (ev): -63.9856 -63.9856 -33.7566 -33.7566 -32.5543 -32.5543 -32.5497 -32.5497 0.0068 0.0068 0.0230 0.0230 0.4558 0.4558 0.4702 0.4702 0.4854 0.4854 6.5010 6.5010 8.8836 8.8836 11.3876 11.3876 11.7129 11.7129 11.9055 11.9055 12.3587 12.3587 12.8264 12.8264 13.2228 13.2228 13.3024 13.3024 13.8454 13.8454 13.9084 13.9084 14.1256 14.1256 14.6050 14.6050 14.7632 14.7632 14.9448 14.9448 15.2740 15.2740 15.8931 15.8931 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 0.9993 0.9993 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1429 ( 3948 PWs) bands (ev): -63.9856 -63.9856 -33.7567 -33.7567 -32.5556 -32.5556 -32.5485 -32.5485 -0.0003 -0.0003 0.0255 0.0255 0.4486 0.4486 0.4676 0.4676 0.4876 0.4876 6.4984 6.4984 8.8449 8.8449 11.4843 11.4843 11.7701 11.7701 11.9650 11.9650 12.3629 12.3629 12.8241 12.8241 13.2667 13.2667 13.3884 13.3884 13.8684 13.8684 14.0261 14.0261 14.2094 14.2094 14.5705 14.5705 14.6170 14.6170 14.9317 14.9317 15.0637 15.0637 15.6175 15.6175 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 0.9999 0.9999 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3952 PWs) bands (ev): -63.9860 -63.9860 -33.7567 -33.7567 -32.5546 -32.5546 -32.5495 -32.5495 0.0057 0.0057 0.0200 0.0200 0.4551 0.4551 0.4665 0.4665 0.4835 0.4835 6.2072 6.2072 10.3515 10.3515 10.6939 10.6939 11.6730 11.6730 11.8562 11.8562 12.3956 12.3956 12.7479 12.7479 12.7836 12.7836 13.2565 13.2565 13.8449 13.8449 14.3234 14.3234 14.5035 14.5035 14.6817 14.6817 14.8555 14.8555 14.8892 14.8892 15.3854 15.3854 15.4722 15.4722 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 0.8255 0.8255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3942 PWs) bands (ev): -63.9845 -63.9845 -33.7573 -33.7573 -32.5553 -32.5553 -32.5501 -32.5501 0.0123 0.0123 0.0235 0.0235 0.4605 0.4605 0.4674 0.4674 0.4970 0.4970 7.0240 7.0240 9.4375 9.4375 10.8400 10.8400 11.7682 11.7682 11.8444 11.8444 12.5007 12.5007 12.7136 12.7136 12.9899 12.9899 13.2276 13.2276 13.7946 13.7946 13.9577 13.9577 14.1914 14.1914 14.6778 14.6778 14.7514 14.7514 14.9668 14.9668 15.1448 15.1448 15.3897 15.3897 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 0.8631 0.8631 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2857 ( 3942 PWs) bands (ev): -63.9845 -63.9845 -33.7573 -33.7573 -32.5559 -32.5559 -32.5495 -32.5495 0.0087 0.0087 0.0251 0.0251 0.4597 0.4597 0.4639 0.4639 0.4979 0.4979 7.0275 7.0275 9.3660 9.3660 10.9375 10.9375 11.8141 11.8141 11.8716 11.8716 12.4960 12.4960 12.7030 12.7030 12.9956 12.9956 13.2741 13.2741 13.8648 13.8648 14.0579 14.0579 14.2070 14.2070 14.4968 14.4968 14.7424 14.7424 14.8633 14.8633 15.1691 15.1691 15.2630 15.2630 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 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3966 PWs) bands (ev): -63.9873 -63.9873 -33.7578 -33.7578 -32.5565 -32.5565 -32.5503 -32.5503 0.0151 0.0151 0.0242 0.0242 0.4578 0.4578 0.4696 0.4696 0.5095 0.5095 7.6868 7.6868 9.9231 9.9231 10.0649 10.0649 11.7995 11.7995 11.9252 11.9252 12.5599 12.5599 12.7202 12.7202 12.8281 12.8281 13.3753 13.3753 13.6393 13.6393 14.1023 14.1023 14.2039 14.2039 14.4187 14.4187 14.6337 14.6337 14.8308 14.8308 15.0007 15.0007 15.0689 15.0689 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 0.9938 0.9938 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429 0.1429 ( 3946 PWs) bands (ev): -63.9856 -63.9856 -33.7562 -33.7562 -32.5541 -32.5541 -32.5490 -32.5490 -0.0005 -0.0005 0.0174 0.0174 0.4490 0.4490 0.4653 0.4653 0.4749 0.4749 5.7980 5.7980 10.1852 10.1852 11.2564 11.2564 11.6820 11.6820 11.8843 11.8843 12.3428 12.3428 12.4040 12.4040 13.0790 13.0790 13.5640 13.5640 13.5894 13.5894 14.5152 14.5152 14.5796 14.5796 14.7112 14.7112 14.8780 14.8780 14.9335 14.9335 15.4903 15.4903 15.7299 15.7299 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 0.9999 0.9999 0.3523 0.3523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429 0.1429 ( 3951 PWs) bands (ev): -63.9858 -63.9858 -33.7570 -33.7570 -32.5556 -32.5556 -32.5490 -32.5490 0.0027 0.0027 0.0253 0.0253 0.4540 0.4540 0.4647 0.4647 0.4898 0.4898 6.6764 6.6764 9.0326 9.0326 11.4161 11.4161 11.6913 11.6913 12.0303 12.0303 12.4068 12.4068 12.7808 12.7808 13.2451 13.2451 13.2703 13.2703 13.4832 13.4832 14.3021 14.3021 14.4134 14.4134 14.4657 14.4657 14.6113 14.6113 14.9209 14.9209 15.0586 15.0586 15.5998 15.5998 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1429 ( 3952 PWs) bands (ev): -63.9860 -63.9860 -33.7570 -33.7570 -32.5546 -32.5546 -32.5502 -32.5502 0.0067 0.0067 0.0205 0.0205 0.4560 0.4560 0.4674 0.4674 0.4841 0.4841 6.3949 6.3949 10.3096 10.3096 10.8734 10.8734 11.7409 11.7409 11.8199 11.8199 12.3762 12.3762 12.6941 12.6941 12.8401 12.8401 13.2655 13.2655 13.5337 13.5337 14.4296 14.4296 14.5190 14.5190 14.6334 14.6334 14.7160 14.7160 14.8496 14.8496 15.5350 15.5350 15.7001 15.7001 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 0.9940 0.9940 0.2755 0.2755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1429 ( 3938 PWs) bands (ev): -63.9840 -63.9840 -33.7575 -33.7575 -32.5552 -32.5552 -32.5507 -32.5507 0.0122 0.0122 0.0224 0.0224 0.4569 0.4569 0.4706 0.4706 0.4958 0.4958 7.1535 7.1535 9.6023 9.6023 10.7956 10.7956 11.8685 11.8685 11.9611 11.9611 12.5112 12.5112 12.6867 12.6867 12.9572 12.9572 13.2076 13.2076 13.4012 13.4012 14.2043 14.2043 14.3242 14.3242 14.6239 14.6239 14.7684 14.7684 14.8711 14.8711 15.1101 15.1101 15.5973 15.5973 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 0.9970 0.9970 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429 0.2857 ( 3938 PWs) bands (ev): -63.9840 -63.9840 -33.7575 -33.7575 -32.5558 -32.5558 -32.5501 -32.5501 0.0089 0.0089 0.0241 0.0241 0.4567 0.4567 0.4667 0.4667 0.4972 0.4972 7.1629 7.1629 9.5282 9.5282 10.8893 10.8893 11.9076 11.9076 11.9816 11.9816 12.4987 12.4987 12.6634 12.6634 12.9661 12.9661 13.2366 13.2366 13.4394 13.4394 14.2310 14.2310 14.4342 14.4342 14.4785 14.4785 14.7216 14.7216 14.7786 14.7786 15.1985 15.1985 15.4799 15.4799 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 0.2020 0.2020 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1429 ( 3937 PWs) bands (ev): -63.9837 -63.9837 -33.7579 -33.7579 -32.5562 -32.5562 -32.5508 -32.5508 0.0138 0.0138 0.0220 0.0220 0.4520 0.4520 0.4733 0.4733 0.5064 0.5064 7.7283 7.7283 10.0471 10.0471 10.2635 10.2635 11.8369 11.8369 11.9420 11.9420 12.6071 12.6071 12.7484 12.7484 12.8159 12.8159 13.3459 13.3459 13.4679 13.4679 14.0036 14.0036 14.2893 14.2893 14.5302 14.5302 14.7452 14.7452 14.8345 14.8345 15.0479 15.0479 15.2593 15.2593 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 0.0426 0.0426 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2857 0.2857 ( 3937 PWs) bands (ev): -63.9838 -63.9838 -33.7580 -33.7580 -32.5557 -32.5557 -32.5513 -32.5513 0.0091 0.0091 0.0210 0.0210 0.4464 0.4464 0.4770 0.4770 0.4970 0.4970 7.4979 7.4979 9.9327 9.9327 10.8735 10.8735 11.9042 11.9042 12.1985 12.1985 12.3367 12.3367 12.7237 12.7237 12.9682 12.9682 13.2585 13.2585 13.2935 13.2935 13.9287 13.9287 14.4851 14.4851 14.6104 14.6104 14.7307 14.7307 14.8803 14.8803 15.3111 15.3111 15.6771 15.6771 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 0.9989 0.9989 0.1148 0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2857 ( 3957 PWs) bands (ev): -63.9861 -63.9861 -33.7584 -33.7584 -32.5559 -32.5559 -32.5522 -32.5522 0.0098 0.0098 0.0166 0.0166 0.4381 0.4381 0.4834 0.4834 0.5002 0.5002 7.8059 7.8059 10.4013 10.4013 10.8102 10.8102 11.6483 11.6483 12.2306 12.2306 12.5064 12.5064 12.5784 12.5784 13.2950 13.2950 13.3435 13.3435 13.3881 13.3881 13.6907 13.6907 14.3865 14.3865 14.6232 14.6232 14.7858 14.7858 14.9151 14.9151 15.1474 15.1474 15.5937 15.5937 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 0.9971 0.9971 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7029 ev ! total energy = -498.27020377 Ry Harris-Foulkes estimate = -498.27020377 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -162.51722645 Ry hartree contribution = 126.74257645 Ry xc contribution = -127.80131487 Ry ewald contribution = -334.69367928 Ry smearing contrib. (-TS) = -0.00055960 Ry convergence has been achieved in 21 iterations Writing output data file MnGaFe2.save init_run : 1.69s CPU 1.78s WALL ( 1 calls) electrons : 80.60s CPU 82.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.49s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 67.53s CPU 69.64s WALL ( 21 calls) sum_band : 11.82s CPU 11.98s WALL ( 21 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 22 calls) v_h : 0.00s CPU 0.00s WALL ( 22 calls) v_xc : 0.05s CPU 0.05s WALL ( 22 calls) newd : 1.19s CPU 1.20s WALL ( 22 calls) mix_rho : 0.03s CPU 0.03s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 1720 calls) cegterg : 63.75s CPU 64.65s WALL ( 840 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.66s WALL ( 840 calls) addusdens : 0.44s CPU 0.46s WALL ( 21 calls) Called by *egterg: h_psi : 41.86s CPU 42.72s WALL ( 2981 calls) s_psi : 2.32s CPU 2.26s WALL ( 2981 calls) g_psi : 0.06s CPU 0.09s WALL ( 2101 calls) cdiaghg : 15.08s CPU 15.02s WALL ( 2941 calls) cegterg:over : 1.75s CPU 1.76s WALL ( 2101 calls) cegterg:upda : 1.36s CPU 1.39s WALL ( 2101 calls) cegterg:last : 0.57s CPU 0.61s WALL ( 853 calls) cdiaghg:chol : 0.94s CPU 0.88s WALL ( 2941 calls) cdiaghg:inve : 0.47s CPU 0.51s WALL ( 2941 calls) cdiaghg:para : 0.93s CPU 0.86s WALL ( 5882 calls) Called by h_psi: h_psi:vloc : 35.85s CPU 36.46s WALL ( 2981 calls) h_psi:vnl : 5.88s CPU 6.15s WALL ( 2981 calls) add_vuspsi : 3.02s CPU 3.16s WALL ( 2981 calls) General routines calbec : 3.73s CPU 3.90s WALL ( 3821 calls) fft : 0.09s CPU 0.07s WALL ( 414 calls) fftw : 41.15s CPU 41.65s WALL ( 520648 calls) Parallel routines fft_scatter : 15.86s CPU 15.95s WALL ( 521062 calls) PWSCF : 1m25.85s CPU 1m29.74s WALL This run was terminated on: 18: 6: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=