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]

code test

--------------------------------------------------------------------------------
■ Code test (Fe2VAl case)
VASP and Abinit show that the DOS has small gap at Fermi energy.
The energy distance between HOMO and LOMO : VASP and Abinit > WIEN2k > PWscf, SPR-KKR, and AkaiKKR
ecut15 + pawecutdg 15 + PAW(JTH); k-point 6 6 6, Abinit (gap) -> k-point 7  7 7, Abinit (non gap)
Abinit + PAW(GPAW): ecut 15 (large gap and unoccupied band is not good) -> ecut 40 (small gap)
DOS(tetrahedron method): VASP, Abinit, WIEN2k
DOS(complex integration): AkaiKKR, and SPR-KKR
DOS(other methods): PWscf
DOS(VASP) behavior =  DOS(Abinit) behavior
--------------------------------------------------------------------------------
■ Fe2VAl ( VASP 5.2.12 + PAW(potpaw_PBE) ) case
The DOS has small gap and is in good agreement with WIEN2k and ABINIT+PAW.
VASP DOS is almost equal to Abinit DOS.

export OMP_NUM_THREADS=1
mpirun -np 4 $HOME/VASP/vasp.5.2/vasp

INCAR (SCF)
-----
SYSTEM = Fe2VAl
# Common
ALGO = Fast
#EDIFF = 0.0001
#ENCUT = 520
ISPIN = 2
LREAL = Auto
LWAVE = .TRUE.
#MAGMON = 0 0 1
#NELM = 200
#NPAR= 1
PREC = Accurate
ISTART = 1

#SCF
ISMEAR = -5
SIGMA = 0.2
NSW = 99
IBRION = 2
ICHARG = 1
LORBIT = 11

#SCF OPTIMIZATION
#ISIF = 3

#DOS
#ISMEAR = -5
#NSW = 0
#IBRION = -1
#ICHARG = 11
#LORBIT = 11

# DOS range
#EMIN = -10.0
#EMAX = 10.0
#NEDOS = 1001

#band
#ICHARG=11 #charge read file
#ISMEAR = 0; SIGMA = 0.1;
#LORBIT=11

## HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.
-----

KPOINTS
-----
K-points
0
Monkhorst Pack
6 6 6
0  0  0
-----

POSCAR
-----
Fe2VAl
1.0
        5.7610001564         0.0000000000         0.0000000000
        0.0000000000         5.7610001564         0.0000000000
        0.0000000000         0.0000000000         5.7610001564
    V   Al   Fe
    4    4    8
Selective Dynamics
Direct
     0.000000000         0.000000000         0.000000000 T T T
     0.000000000         0.500000000         0.500000000 T T T
     0.500000000         0.000000000         0.500000000 T T T
     0.500000000         0.500000000         0.000000000 T T T
     0.500000000         0.000000000         0.000000000 T T T
     0.000000000         0.500000000         0.000000000 T T T
     0.000000000         0.000000000         0.500000000 T T T
     0.500000000         0.500000000         0.500000000 T T T
     0.250000000         0.250000000         0.250000000 T T T
     0.750000000         0.750000000         0.750000000 T T T
     0.750000000         0.750000000         0.250000000 T T T
     0.250000000         0.250000000         0.750000000 T T T
     0.750000000         0.250000000         0.750000000 T T T
     0.250000000         0.750000000         0.250000000 T T T
     0.250000000         0.750000000         0.750000000 T T T
     0.750000000         0.250000000         0.250000000 T T T
-----

INCAR (DOS)
-----
SYSTEM = ZrNiSn
# Common
ALGO = Fast
#EDIFF = 0.0001
#ENCUT = 520
ISPIN = 2
LREAL = Auto
LWAVE = .TRUE.
#MAGMON = 0 0 1
#NELM = 200
#NPAR= 1
PREC = Accurate
ISTART = 1

#SCF
#ISMEAR = -5
#SIGMA = 0.2
#NSW = 99
#IBRION = 2
#ICHARG = 1
#LORBIT = 11

#SCF OPTIMIZATION
#ISIF = 3

#DOS
ISMEAR = -5
NSW = 0
IBRION = -1
ICHARG = 11
LORBIT = 11

# DOS range
EMIN = -10.0
EMAX = 17.0
NEDOS = 1001

#band
#ICHARG=11 #charge read file
#ISMEAR = 0; SIGMA = 0.1;
#LORBIT=11

## HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.
-----

--------------------------------------------------------------------------------
■ Fe2VAl ( PWscf + PAW ) case
PAW: http://theossrv1.epfl.ch/Main/Pseudopotentials

Fe2VAl.pw
-----
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/abinit/espresso-5.0.2/PAW-PBE-Scalar-Relativistic/PSEUDOPOTENTIALS' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.8945922199,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 30 ,
                     ecutrho = 240 ,
                 occupations = 'tetrahedra' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 1,
           tot_magnetization = -1 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Fe   55.84700  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
    V   50.94150  V.pbe-spn-kjpaw_psl.0.2.3.UPF
   Al   26.98154  Al.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
   Fe      0.250000000    0.250000000    0.250000000    
   Fe      0.750000000    0.750000000    0.750000000    
    V      0.000000000    0.000000000    0.000000000    
   Al      0.500000000    0.500000000    0.500000000    
K_POINTS automatic
  6 6 6   1 1 1
-----

Fe2VAl.pr.in (Methfessel-Paxton of order 1)
-----
 &PROJWFC
                      ngauss = 1 ,
                     degauss = 0.01 ,
                      DeltaE = 0.03 ,
                        Emin = 6 ,
                        Emax = 20 ,
 /
-----

Fe2VAl.pr.in (Simple Gaussian)
-----
 &PROJWFC
                      ngauss = 1 ,
                     degauss = 0.006 ,
                      DeltaE = 0.03 ,
                        Emin = 6 ,
                        Emax = 20 ,
 /
-----

Fe2VAl.pr.in (Marzari-Vanderbit"cold smearing")
-----
 &PROJWFC
                      ngauss = -1 ,
                     degauss = 0.008 ,
                      DeltaE = 0.03 ,
                        Emin = 6 ,
                        Emax = 20 ,
 /
-----

--------------------------------------------------------------------------------
■ Fe2VAl ( Abinit 7.6.4 + PAW ) case
( ecut 15 show that the DOS is in good agreement with WIEN2k )
PAW: http://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html

export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl.files
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl_DOS.files

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
-----

Fe2VAl.in
-----
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 6 6 6
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.

nsppol 2

toldfe 1.0d-6
-----

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
-----
# 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

# 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

ngkpt 6 6 6
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.

nsppol 2

#toldfe 1.0d-6
-----
--------------------------------------------------------------------------------
■ Fe2VAl ( Abinit 7.6.4 + PAW (GPAW) ) case
( ecut 15 show that the DOS is in good agreement with WIEN2k in occupation range)
( ecut 40 show that the DOS is in good agreement with WIEN2k )
PAW: https://wiki.fysik.dtu.dk/gpaw/setups/setups.html

0. donwload: https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
1. tar zxvf gpaw-setups-*.tar.gz
2. cd gpaw-setups-*
3. gunzip *.gz

export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl.files
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl_DOS.files

Fe2VAl.files
-----
Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe.PBE
V.PBE
Al.PBE
-----

Fe2VAl.in
-----
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 6 6 6
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 40.

nsppol 2

toldfe 1.0d-6
-----

Fe2VAl_DOS.files
-----
Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe.PBE
V.PBE
Al.PBE
-----

Fe2VAl_DOS.in
-----
# 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

# 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

ngkpt 6 6 6
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 40.

nsppol 2

#toldfe 1.0d-6
-----

--------------------------------------------------------------------------------
■ Fe2VAl ( Abinit 7.6.4 + FHI ) case
FHI: http://www.abinit.org/downloads/psp-links/psp-links/gga_fhi

export OMP_NUM_THREADS=1
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl.files
mpirun -np 4 /usr/local/bin/abinit <Fe2VAl_DOS.files

Fe2VAl.files
-----
Fe2VAl.in
Fe2VAl.out
Fe2VAli
Fe2VAlo
Fe2VAltmp
Fe_pbe.fhi
V_pbe.fhi
Al_pbe.fhi
-----

Fe2VAl.in
-----
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 6 6 6
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 25.

nsppol 2

toldfe 1.0d-6
-----

Fe2VAl_DOS.files
-----
Fe2VAl_DOS.in
Fe2VAl_DOS.out
Fe2VAlo
Fe2VAl_DOSo
Fe2VAl_DOStmp
Fe_pbe.fhi
V_pbe.fhi
Al_pbe.fhi
-----

Fe2VAl_DOS.in
-----
# DOS INPUT
iscf -2 #DOS calculation
prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS
nband 30
tolwfr 1.0e-10
dosdeltae 0.00100 #Ha

# 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

ngkpt 6 6 6
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 25.

nsppol 2

#toldfe 1.0d-6
-----


--------------------------------------------------------------------------------
 
QRコード
携帯用QRコード
アクセス数
ページビュー数