Structure Optimization of PbTiO3
Moderators: Global Moderator, Moderator
Structure Optimization of PbTiO3
Dear Vasp Users and administrators
I am a beginner of vasp. I'm now calculating the spontanous polarization of PbTiO3. So I have to optimize the atomic positions at first. I have used two kinds of methods to optimize the atomic positions, i.e ionic relaxation and MD simulation. Unfortunately, there are big difference between my optimized results of the two kinds methods and the optimized results of okuno who is a vasp user as well. The following are my INCAR files and optimized results ot the two methods.
I. ionic relaxation:
INCAR:
SYSTEM=PTOTetragonal
ENCUT=650
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.04
NSW=10
NELMIN=5
IBRION=2
ISIF=2
POTIM=0.1
EDIFF=1E-6
EDIFFG=-1E-5
PREC=ACCURATE
the optimized result of ionic relaxation:
Tetragonal PTO
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0107242005892228
0.5000000000000000 0.5000000000000000 0.5194356555706965
0.5000000000000000 0.5000000000000000 -0.0268471007195760
0.5000000000000000 0.0000000000000000 0.5008436222798296
0.0000000000000000 0.5000000000000000 0.5008436222798296
II. MD simulation
INCAR:
SYSTEM=PTO Tetra
#ENCUT=400
#ISTART=0
#ICHAGR=2
ISMEAR=0
SIGMA=0.1
IBRION=0
NSW=10000
POTIM=1.0
#EDIFF=1E-5
PREC=Accurate
SMASS = -3
TEBEG = 295
TEEND = 295
the optimized result of MD simulation:
Tetra PTO
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.5000000000000000 0.4178780680825455 F F T
0.0000000000000000 0.5000000000000000 0.4646093864408842 F F T
0.5000000000000000 0.0000000000000000 0.4490985865019561 F F T
0.5000000000000000 0.5000000000000000 0.9772940646253278 F F T
And the optimized result of okuno is:
PbTiO3-tetra
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5380810847389981
0.5000000000000000 0.5000000000000000 0.1044018384179992
0.0000000000000000 0.5000000000000000 0.6165899713899989
0.5000000000000000 0.0000000000000000 0.6165899713899989
I have confirmed that the optimized result of okuno agreed well with the experimental data. So what' s wrong with my methods? I am looking forward to suggestion of everyone.
Thank you very much!
I am a beginner of vasp. I'm now calculating the spontanous polarization of PbTiO3. So I have to optimize the atomic positions at first. I have used two kinds of methods to optimize the atomic positions, i.e ionic relaxation and MD simulation. Unfortunately, there are big difference between my optimized results of the two kinds methods and the optimized results of okuno who is a vasp user as well. The following are my INCAR files and optimized results ot the two methods.
I. ionic relaxation:
INCAR:
SYSTEM=PTOTetragonal
ENCUT=650
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.04
NSW=10
NELMIN=5
IBRION=2
ISIF=2
POTIM=0.1
EDIFF=1E-6
EDIFFG=-1E-5
PREC=ACCURATE
the optimized result of ionic relaxation:
Tetragonal PTO
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0107242005892228
0.5000000000000000 0.5000000000000000 0.5194356555706965
0.5000000000000000 0.5000000000000000 -0.0268471007195760
0.5000000000000000 0.0000000000000000 0.5008436222798296
0.0000000000000000 0.5000000000000000 0.5008436222798296
II. MD simulation
INCAR:
SYSTEM=PTO Tetra
#ENCUT=400
#ISTART=0
#ICHAGR=2
ISMEAR=0
SIGMA=0.1
IBRION=0
NSW=10000
POTIM=1.0
#EDIFF=1E-5
PREC=Accurate
SMASS = -3
TEBEG = 295
TEEND = 295
the optimized result of MD simulation:
Tetra PTO
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.5000000000000000 0.4178780680825455 F F T
0.0000000000000000 0.5000000000000000 0.4646093864408842 F F T
0.5000000000000000 0.0000000000000000 0.4490985865019561 F F T
0.5000000000000000 0.5000000000000000 0.9772940646253278 F F T
And the optimized result of okuno is:
PbTiO3-tetra
1.00000000000000
3.8958188134500000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8958188134500000 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.1685261303900001
1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5380810847389981
0.5000000000000000 0.5000000000000000 0.1044018384179992
0.0000000000000000 0.5000000000000000 0.6165899713899989
0.5000000000000000 0.0000000000000000 0.6165899713899989
I have confirmed that the optimized result of okuno agreed well with the experimental data. So what' s wrong with my methods? I am looking forward to suggestion of everyone.
Thank you very much!
Last edited by wjjlnrustb on Mon Mar 02, 2009 1:34 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Structure Optimization of PbTiO3
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.
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