piezoelectric "d" coefficient by DFPT
Posted: Mon Feb 15, 2016 11:40 am
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