ABINIT(gallery)

 ここではABINITを用いた入力ファイルとその結果を掲載していく。
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Ubuntu 12.04 (precise) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.7 GiB
Abinit 7.6.4
コンパイラ: gfortran
VESTA v.2.1.6
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PAW: http://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html 
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■ Fe2VAl





0.45 e/Angstrom^3 on (0 1 -1), Red: V, aqua: Al, brown: Fe
contours from 0 to 0.45 by 0.02 step on (0 1 -1)

□ Command (SCF Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
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□ Fe2VAl.files
-----
Fe2VAl.in
Fe2VAl.out
Fe2VAli
Fe2VAlo
Fe2VAltmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
-----

□ (CPU time = 33.2 s, 1.1 GB)
Fe2VAl.in
-----
# Cif2cell
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# Common
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

toldfe 1.0d-6
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□ Command (DOS Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----


□ Fe2VAl_DOS.files
-----
Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
-----


□ Fe2VAl_DOS.in (CPU time = 89 s, 1.1 GB)
-----
# DOS INPUT
iscf -2 #DOS calculation
prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS
#prtdosm
pawprtdos 0 #0:TDOS, 3:PDOS
nband 30
tolwfr 1.0e-10
dosdeltae 0.00100 #Ha
#enunit 1

# SCF Calculation data
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# change ngkpt 4 4 4 -> 8 8 8
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

#toldfe 1.0d-6
-----
Please, change nband.

□ Fermin energy calculation
Fe: valence 16.0
V: valence 13.0
Al: valence 3.0
integrated DOS (EF) = (Fe * 2 + V + Al)/2 =  (16.0*2 + 13.0 + 3.0)/2 = 24.0

Fermi Energy (Fe2VAl_DOSo_DOS)
-----
#                Spin-up DOS
# energy(Ha)     DOS  integrated DOS
    0.37400    2.2020   23.9980
    0.37500    1.5359   24.0024
-----
Fermi Energy = 0.37450 Ha


□ gnuplot (DOS plot)
-----
gnuplot
plot '/home/abinit/abinit-7.6.4/abinit_calc/Fe2VAl/Fe2VAl_DOSo_DOS' using (($1-0.3745)*27.2113845):($2/27.2113845) w l t "Fe2VAl PAW(JTH)"
set xrange[-10:6]
set xlabel "Energy / eV"
set ylabel "Density of State / eV"
replot
-----
Copy the plot to the clipboard


□ Command (Band dispersion Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----



□ Command (band dispersion Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----

□ Fe2VAl_band.files
-----
Fe2VAl_band.in
Fe2VAl_band.out
Fe2VAlo
Fe2VAl_bando
Fe2VAl_bandtmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
-----


□ Fe2VAl_band.in (CPU time = 193.4 s, 1.2 GB)
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# band dispersion INPUT
iscf -2 #band calculation
#getden -1
nband 30
tolwfr 1.0e-10
enunit 1

# SCF Calculation data
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# band dispersion
kptopt -5 #kptbounds and ndivk
kptbounds #kptopt -5 -> 5+1 = 6 points
0.5   0.25  0.75  # W
0.5   0.5   0.5   # L
0.0   0.0   0.0   # Gamma
0.5   0.0   0.5   # X
0.75  0.25  0.5   # W
0.75  0.375 0.375 # K
ndivk 20 40 40 20 10 # divisions of the 5 segments, delimited
                     # by 6 points.

ecut 15.
pawecutdg 15.

nsppol 2

#toldfe 1.0d-6
-----


□ Command (band dispersion)
cp Fe2VAl_band.out f01
'/home/abinit/デスクトップ/band_dispersion/abinit_band2plot'


□ band dispersion plot
-----
gnuplot
plot '/home/abinit/abinit-7.6.4/scripts/band_dispersion/f10' using 5:($6-0.3745*27.2113845) w p ps 0.2 pt 7  t "Fe2VAl PAW UPSPIN" ,'/home/abinit/abinit-7.6.4/scripts/band_dispersion/f20' using 5:($6-0.3745*27.2113845) w p ps 0.2 pt 7  t "Fe2VAl PAW DOWNSPIN"
set ylabel "Energy / eV"
set yrange[-10:6]
unset xtics
set xzeroaxis
replot
-----


□ Electric Density
cut3d
Fe2VAl_DOSo_DEN
unformatted binary header + 3D data        (=1)
ispden= 0 ==> Total density
9 => output .xsf file for XCrysDen
Fe2VAl_electric_density.xsf
Do you want to shift the grid along the x,y or z axis (y/n)? n
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage) 0
VESTA -> File -> Import Data... -> Volumetric data -> Browse Fe2VAl_electric_density.xsf
-> Operation: Replace current data -> Convert the unit: Bohr^(-3) to Angstrom-(-3) -> OK
-> OK -> Boundary: x(max) =2, y(max) =2, x(max) =2 -> (0 1 -1) and Distance from origin: 0
-> Properties... -> Isosurfaces -> Isosurface level: 0.45
-> Utilites -> 2D data display... -> Slice...
-> (0 1 -1) and Distance from origin: 0, x(max) =2, y(max) =2, x(max) =2
-> Max.: 0.45, Min.: 0.0 -> rotate -90 deg.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Ubuntu 12.04 (precise) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.7 GiB
-----
PAW: http://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html
-----
■ ZrNiSn





□ Command (SCF Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----


□ ZrNiSn.files
-----
ZrNiSn.in
ZrNiSn.out
ZrNiSni
ZrNiSno
ZrNiSntmp
Sn.GGA_PBE-JTH-paw.xml
Zr.GGA_PBE-JTH-paw.xml
Ni.GGA_PBE-JTH-paw.xml
-----


□ ZrNiSn.in (CPU time = 22.2 s, 1.2 GB)
-----
# Cif2cell
acell    3*11.565123732  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    3  
ntypat   3  
typat    1 2 3  
znucl    50 40 28  
xred     0.500000000000000   0.500000000000000   0.500000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.250000000000000   0.250000000000000   0.250000000000000

# Common
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

toldfe 1.0d-6
-----


□ Command (DOS Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----


□ ZrNiSn_DOS.files
-----
ZrNiSn_DOS.in
ZrNiSn_DOS.out
ZrNiSno
ZrNiSn_DOSo
ZrNiSn_DOStmp
Sn.GGA_PBE-JTH-paw.xml
Zr.GGA_PBE-JTH-paw.xml
Ni.GGA_PBE-JTH-paw.xml
-----


□ ZrNiSn_DOS.in (CPU time = 97.2 s, 1.2 GB)
-----
# DOS INPUT
iscf -2 #DOS calculation
prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS
#prtdosm
pawprtdos 0 #0:TDOS, 3:PDOS
nband 30
tolwfr 1.0e-10
dosdeltae 0.00100 #Ha
#enunit 1

# SCF Calculation data
acell    3*11.565123732  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    3  
ntypat   3  
typat    1 2 3  
znucl    50 40 28  
xred     0.500000000000000   0.500000000000000   0.500000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.250000000000000   0.250000000000000   0.250000000000000

# change ngkpt 4 4 4 -> 8 8 8
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

#toldfe 1.0d-6
-----
Please, change nband.

□ Fermi energy calculation
Zr: valence 18.0
Ni: valence 12.0
Sn: valence 4.0
integrated DOS (EF) = (Zr + Ni + Sn )/2 =(18.0 + 12.0 + 4.0)/2 = 17

Fermi Energy (Fe2VAl_DOSo_DOS)
-----
#                Spin-up DOS
# energy(Ha)     DOS  integrated DOS
    0.25800    3.0161   16.9978
    0.25900    0.0246   17.0000
-----
Fermi Energy = 0.25900 Ha


□ gnuplot (DOS plot)
-----
gnuplot
plot '/home/abinit/abinit-7.6.4/abinit_calc/ZrNiSn/ZrNiSn_DOSo_DOS' using (($1-0.25900)*27.2113845):($2/27.2113845) w l t "ZrNiSn PAW(JTH)"
set xrange[-10:6]
set xlabel "Energy / eV"
set ylabel "Density of State / eV"
replot
-----
Copy the plot to the clipboard



□ Command (band dispersion Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit
-----

□ ZrNiSn_band.files
-----
ZrNiSn_band.in
ZrNiSn_band.out
ZrNiSno
ZrNiSn_bando
ZrNiSn_bandtmp
Sn.GGA_PBE-JTH-paw.xml
Zr.GGA_PBE-JTH-paw.xml
Ni.GGA_PBE-JTH-paw.xml
-----


□ ZrNiSn_band.in (CPU time = 93.1 s, 1.3 GB)
-----
# Cif2cell
acell    3*11.565123732  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    3  
ntypat   3  
typat    1 2 3  
znucl    50 40 28  
xred     0.500000000000000   0.500000000000000   0.500000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.250000000000000   0.250000000000000   0.250000000000000

# Common
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

ecut 15.
pawecutdg 15.

nsppol 2

toldfe 1.0d-6
-----


□ Command (band dispersion)
cp ZrNiSn_band.out f01
'/home/abinit/デスクトップ/band_dispersion/abinit_band2plot'


□ band dispersion plot
-----
gnuplot
plot '/home/abinit/abinit-7.6.4/scripts/band_dispersion/f10' using 5:($6-0.25900*27.2113845) w p ps 0.2 pt 7  t "ZrNiSn PAW UPSPIN" ,'/home/abinit/abinit-7.6.4/scripts/band_dispersion/f20' using 5:($6-0.25900*27.2113845) w p ps 0.2 pt 7  t "ZrNiSn PAW DOWNSPIN"
set ylabel "Energy / eV"
set yrange[-10:6]
unset xtics
set xzeroaxis
replot
-----
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