piezoelectric "d" coefficient by DFPT
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piezoelectric "d" coefficient by DFPT
Dear Vasp masters.
I'm try to calculate the piezoelectric "d" coefficient (not piezoelectric "e" coefficient").
Can Vasp treat the piezoelectric "d" coefficient by density functional perturbation theory ?
and if the answer is yes, how to set the INCAR file ?
If I can get answer for my question, I'm very happy.
My INCAR file for DFPT for piezoelectric coefficient (PZT) is below.
###############INCAR file
SYSTEM = PZT_atom10
#Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
#ISTART = 1 job : 0-new 1-cont 2-samecut
#ICHARG = 1 initial charge 0-calc 1-from CHGCAR, 2-super potision
#Electronic minimization
ALGO = NORMAL # default for IALGO=38
IALGO = 38 # default Davodason block iteration scheme
PREC = High
ENCUT=500.0
ISIF=2
EDIFF = 1.0E-05 # stopping -criterion for ELM
EDIFFG=-0.005
LEPSILON=.TRUE.
LRPA=F
LOPTICS=F
IBRION=8
NSW=1
ISMEAR=0
SIGMA=0.01
GGA = PE # GGA PB PW LM 91 PE RP
NELM =100 # maximum electronic SC steps (default=60)
NELMIN=8
LREAL=Auto
LORBIT=11
########POSCAR file
SYSTEM_NAME
1.00000000000000
-2.8584239348216136 2.8584239348216136 4.3133073921508513
2.8584239348216136 -2.8584239348216136 4.3133073921508513
2.8584239348216136 2.8584239348216136 -4.3133073921508513
Pb Zr Ti O
2 1 1 6
Direct
0.2910574232953504 0.7910574232953506 0.5000000000000000
0.7910574232953506 0.2910574232953504 0.5000000000000000
0.0140152580972773 0.0140152580972773 0.0000000000000000
0.5110409770329398 0.5110409770329398 -0.0000000000000000
0.2381105910481695 0.2381105910481695 -0.0000000000000000
0.7203095507634093 0.7203095507634093 0.0000000000000000
0.7144489743750984 0.7144489743750984 0.4861935605164559
0.7144489743750984 0.2282554138586567 0.0000000000000000
0.2282554138586567 0.2282554138586567 0.5138064394835441
0.2282554138586567 0.7144489743750984 -0.0000000000000000
I'm try to calculate the piezoelectric "d" coefficient (not piezoelectric "e" coefficient").
Can Vasp treat the piezoelectric "d" coefficient by density functional perturbation theory ?
and if the answer is yes, how to set the INCAR file ?
If I can get answer for my question, I'm very happy.
My INCAR file for DFPT for piezoelectric coefficient (PZT) is below.
###############INCAR file
SYSTEM = PZT_atom10
#Startparameter for this Run:
NWRITE = 2; LPETIM=F write-flag & timer
#ISTART = 1 job : 0-new 1-cont 2-samecut
#ICHARG = 1 initial charge 0-calc 1-from CHGCAR, 2-super potision
#Electronic minimization
ALGO = NORMAL # default for IALGO=38
IALGO = 38 # default Davodason block iteration scheme
PREC = High
ENCUT=500.0
ISIF=2
EDIFF = 1.0E-05 # stopping -criterion for ELM
EDIFFG=-0.005
LEPSILON=.TRUE.
LRPA=F
LOPTICS=F
IBRION=8
NSW=1
ISMEAR=0
SIGMA=0.01
GGA = PE # GGA PB PW LM 91 PE RP
NELM =100 # maximum electronic SC steps (default=60)
NELMIN=8
LREAL=Auto
LORBIT=11
########POSCAR file
SYSTEM_NAME
1.00000000000000
-2.8584239348216136 2.8584239348216136 4.3133073921508513
2.8584239348216136 -2.8584239348216136 4.3133073921508513
2.8584239348216136 2.8584239348216136 -4.3133073921508513
Pb Zr Ti O
2 1 1 6
Direct
0.2910574232953504 0.7910574232953506 0.5000000000000000
0.7910574232953506 0.2910574232953504 0.5000000000000000
0.0140152580972773 0.0140152580972773 0.0000000000000000
0.5110409770329398 0.5110409770329398 -0.0000000000000000
0.2381105910481695 0.2381105910481695 -0.0000000000000000
0.7203095507634093 0.7203095507634093 0.0000000000000000
0.7144489743750984 0.7144489743750984 0.4861935605164559
0.7144489743750984 0.2282554138586567 0.0000000000000000
0.2282554138586567 0.2282554138586567 0.5138064394835441
0.2282554138586567 0.7144489743750984 -0.0000000000000000
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: piezoelectric "d" coefficient by DFPT
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP