ABINIT(構造最適化)

 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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Structure optimization -> DOS
or
Structure optimization -> SCF -> DOS
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■ Fe2VAl (Structure optimization)

lattice constant error is 1.305%
The shorter of the two lattice constant show slightly wider gap.

□ Command (Structure optimization)
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export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl.files
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□ Fe2VAl.files
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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
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□ (CPU time = 193.6 s, 1.3 GB)
Fe2VAl.in
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# 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

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

#Number of Data Sets
ndtset 2

#Cell Optimization

#Data Set 1
optcell1 0
ionmov1 2
getcell1 0
getxred1 0
ntime1 10
dilatmx1 1.05
ecutsm1 0.5
tolmxf1 5.00e-005

#Data Set 2
optcell2 1
ionmov2 3
getcell2 0
getxred2 -1
ntime2 10
dilatmx2 1.05
ecutsm2 0.5
tolmxf2 5.00e-005

prtposcar2 1 # Print out VASP-style POSCAR and FORCES for PHON and frophon
# See the associated script in ~abinit/extras/post_processing/phondisp2abi.py for
# further details on interfacing with PHON, PHONOPY, etc...
#prtcif2 1 # Prin out  cif file, but ...
#prtblztrap2 1 # Print out input file for boltztrap
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□ Fe2VAl_DOS.files
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Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo_DS2_TIM9
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe.GGA_PBE-JTH-paw.xml
V.GGA_PBE-JTH-paw.xml
Al.GGA_PBE-JTH-paw.xml
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Attention! : Fe2VAlo_DS2_TIMx

□ copy acell, rprim, xred in Fe2VAl.out to Fe2VAl_DOS.in
□ Fe2VAl_DOS.in
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# 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*1.0781724508E+01
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     2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
         7.5000000000E-01  7.5000000000E-01  7.5000000000E-01
         0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
         5.0000000000E-01  5.0000000000E-01  5.0000000000E-01

# 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
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Please, change nband.
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