地域密着型エリア広告配信リクルートの地域密着型広告ドコイク?アドネットワーク Ads by ドコイク?[無料でホームページを作成] [通報・削除依頼]
[無料でホームページを作成] [通報・削除依頼]

Elk(XAS Mn2CoGa)

  Elkを用いたMn2CoGaでのXASの入力ファイルとその結果を掲載していく。
  論文は同じコードを用いた  (http://arxiv.org/pdf/1107.0887v2.pdf )とした。ただし、全く同じ条件で計算することは私の実力が無くて出来ないので幾つか変更する。
[1] http://journals.aps.org/prb/pdf/10.1103/PhysRevB.84.132405http://arxiv.org/pdf/1107.0887v2.pdf, http://escholarship.org/uc/item/6k33p9br#page-6
[2] http://arxiv.org/pdf/1402.5755v1.pdf
--------------------------------------------------------------------------------
■ XMCDの構造が再現できなかった件について
 M. Meinert博士に相談しました。メールを出して直ぐに(4時間後)に丁寧な返答を頂きました。感動!!
 入力ファイルの設定は良いようです。しかし、「Mn2CoGaはフェリ磁性なので、Mnサイトを二つに分けて、異なったMnサイトで反対の磁性になるように計算する」、「異なったMnサイトからの寄与を分離するために、あなたの興味のあるサイトのみにMn_loを入れる」、「異なったサイトでMn_loを用いていくつか計算して欲しい」と、アドバイスして頂きました。
--------------------------------------------------------------------------------
■ calculation condition
Elk distribution
lattice constant : The experimental bulk lattice parameter
The small distortion and off-stoichiometry have negligible influence
The Brillouin zone integration : 16x16x16 k-point mesh in the irreducible wedge
XC potential: the Perdew-Burke-Ernzerhof functional = GGA (PBE)
spin-orbit coupling : second-variational scheme.
The absorption and dichroic spectra were calculated within a first order optical response formalism, i.e., core-hole correlations were not taken into account.

  The theoretical spectra are normalized to 1 about 40 eV above the L3 edge and are shifted to match the experimental absorption onset at L3.

  The asymmetric line shape and the broad tails of the resonances are a consequence of 2p-3d e-e correlation, which is neglected in our simulations. Electron-hole correlations can significantly significantly alter the shape of the XAS or XMCD spectra of 3d transition elements, even in a metallic environment.Thus, the good agreement of our calculations with the experimental spectra indicates an effective screening of the 2p core-hole.
--------------------------------------------------------------------------------
■ test condition
Elk distribution
lattice constant : The experimental bulk lattice parameter
The small distortion and off-stoichiometry have negligible influence
The Brillouin zone integration : 8x8x8 k-point mesh
XC potential: the Perdew-Burke-Ernzerhof functional = GGA (PBE)
spin-orbit coupling : second-variational scheme.
The absorption and dichroic spectra were calculated within a first order optical response formalism, i.e., core-hole correlations were not taken into account.
----------
■ PC spec
CentOS6.4 (Final) 64-bit
CPU: Intel® Core™ i7-2600K CPU @ 3.50GHz × 8
Memory: 15.6 GiB
espresso-5.1
Compiler: ifort 13.1.1
VESTA v.2.1.6
--------------------------------------------------------------------------------
■ Mn2CoGa XAS(GGA-PBE)

ngridk 8 8 8 (16h37m) (plot Im[epsilon_11.OUT] only)


ngridk 10 10 10, vkloff 0.5  0.5  0.5 (24h35m) (plot Im[epsilon_11.OUT] only)


ngridk 13 13 13, vkloff 0.5  0.5  0.5 (52h50m28s, 9.6 GB) (plot Im[epsilon_11.OUT] only)


□ Mn_lo.in
  -----
 'Mn'                                       : spsymb
 'manganese'                                : spname
  -25.0000                                  : spzn
   100145.9369                              : spmass
  0.400000E-06    2.0000   35.6837   500    : sprmin, rmt, sprmax, nrmt
  10                                        : spnst
   1   0   1   2.00000    T                 : spn, spl, spk, spocc, spcore
   2   0   1   2.00000    T
   2   1   1   2.00000    F
   2   1   2   4.00000    F
   3   0   1   2.00000    F
   3   1   1   2.00000    F
   3   1   2   4.00000    F
   3   2   2   3.00000    F
   3   2   3   2.00000    F
   4   0   1   2.00000    F
   1                                        : apword
    0.1500   0  F                           : apwe0, apwdm, apwve
   0                                        : nlx
   7                                        : nlorb
   0   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   1   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   2   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   1   3                                    : lorbl, lorbord
    0.1500   0  F                             : lorbe0, lorbdm, lorbve
    0.1500   1  F
  -23.4000   0  T
   0   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -3.1372   0  T
   1   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -1.9857   0  T
   2   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -0.2553   0  T
  -----


□ Co_lo.in
  -----
 'Co'                                       : spsymb
 'cobalt'                                   : spname
  -27.0000                                  : spzn
   107428.6517                              : spmass
  0.384900E-06    2.0000   35.6837   500    : sprmin, rmt, sprmax, nrmt
  10                                        : spnst
   1   0   1   2.00000    T                 : spn, spl, spk, spocc, spcore
   2   0   1   2.00000    T
   2   1   1   2.00000    F
   2   1   2   4.00000    F
   3   0   1   2.00000    F
   3   1   1   2.00000    F
   3   1   2   4.00000    F
   3   2   2   4.00000    F
   3   2   3   3.00000    F
   4   0   1   2.00000    F
   1                                        : apword
    0.1500   0  F                           : apwe0, apwdm, apwve
   0                                        : nlx
   6                                        : nlorb
   0   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   1   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   2   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   1   3                                    : lorbl, lorbord
    0.1500   0  F                             : lorbe0, lorbdm, lorbve
    0.1500   1  F
  -28.0000   0  T
   1   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -2.3834   0  T
   2   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -0.3072   0  T
  -----


□ input file (SCF calculation)
elk.in
  -----
tasks
  0

sppath
  './'

wplot
  400 200 0
  22.4 23.9

! compute the xx, xy, and zz components
optcomp
  1 1
  1 2
  3 3

spinpol
  .true.

spinorb
  .true.

! use GGA
xctype
  20

ngridk
  4 4 4

! start with a large magnetic field and reduce at each iteration
bfieldc
  0.0  0.0  2.0

reducebf
  0.8

! large number of empty states necessary for "continuum" absorption
nempty
  10

! a Lorentzian broadening is applied to the spectrum
swidth
  0.01

avec
   0.5000000000   0.5000000000   0.0000000000
   0.5000000000   0.0000000000   0.5000000000
   0.0000000000   0.5000000000   0.5000000000

scale
  11.073794293

atoms
  3                                  : nspecies
'Mn_lo.in'                              : spfname
  2
  0.250000000000000   0.250000000000000   0.250000000000000    0.00000000  0.00000000  0.00000000
  0.750000000000000   0.750000000000000   0.750000000000000    0.00000000  0.00000000  0.00000000
'Co_lo.in'                               : spfname
  1
  0.500000000000000   0.500000000000000   0.500000000000000    0.00000000  0.00000000  0.00000000
'Ga.in'                              : spfname
  1
  0.000000000000000   0.000000000000000   0.000000000000000    0.00000000  0.00000000  0.00000000
  -----
export OMP_NUM_THREADS=1
mpirun -np 4 $HOME/elk-2.3.22/src/elk
----------


□ input file (16h37m) (XAS calculation)
elk.in
  -----
tasks
  1
  120
  121

sppath
  './'

wplot
  400 200 0
  22.4 23.9

! compute the xx, xy, and zz components
optcomp
  1 1
  1 2
  3 3

spinpol
  .true.

spinorb
  .true.

! use GGA
xctype
  20

ngridk
  8 8 8

! start with a large magnetic field and reduce at each iteration
bfieldc
  0.0  0.0  2.0

reducebf
  0.8

! large number of empty states necessary for "continuum" absorption
nempty
  10

! a Lorentzian broadening is applied to the spectrum
swidth
  0.01

avec
   0.5000000000   0.5000000000   0.0000000000
   0.5000000000   0.0000000000   0.5000000000
   0.0000000000   0.5000000000   0.5000000000

scale
  11.073794293

atoms
  3                                  : nspecies
'Mn_lo.in'                              : spfname
  2
  0.250000000000000   0.250000000000000   0.250000000000000    0.00000000  0.00000000  0.00000000
  0.750000000000000   0.750000000000000   0.750000000000000    0.00000000  0.00000000  0.00000000
'Co_lo.in'                               : spfname
  1
  0.500000000000000   0.500000000000000   0.500000000000000    0.00000000  0.00000000  0.00000000
'Ga.in'                              : spfname
  1
  0.000000000000000   0.000000000000000   0.000000000000000    0.00000000  0.00000000  0.00000000
  -----
export OMP_NUM_THREADS=1
mpirun -np 4 $HOME/elk-2.3.22/src/elk
----------


□ gnuplot (XAS plot) (shift +18 eV)
-----
gnuplot
plot '/home/pc3/elk-2.3.22/elk_calc/Mn2CoGa_XAS/EPSILON_11.OUT' u ($1*13.602*2+18):2 w l t "Mn2CoGa Mn XAS", '/home/pc3/elk-2.3.22/elk_calc/Mn2CoGa_XAS/EPSILON_12.OUT' u ($1*13.602*2+18):($2*-2) w l t "Mn2CoGa Mn XMCD"
set xzeroaxis
set xlabel "Energy / eV"
set ylabel "XAS, XMCD"
set xrange [635:658]
set yrange [-0.007:0.016]
replot
-----

--------------------------------------------------------------------------------
アクセス数
ページビュー数