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- From: pratik dhuvad <pratik_8mar@yahoo.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] convergence study in abinit
- Date: Thu, 31 Jul 2008 22:30:27 +0530 (IST)
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if you are dealing with finite structure then larger is your super-cell better is your results..
for any specific size of supercell first one should find convergence with respect to ecut and then one can go for structure optimization
There are various methods available for structure optimization .. you can find them in "Structure optimization variable- ionmov".. for a good start you should see different examples in test directory.. as in "~/abinit/5.3/tests/v1/Input/t85.in" many others..
Pratik
for any specific size of supercell first one should find convergence with respect to ecut and then one can go for structure optimization
There are various methods available for structure optimization .. you can find them in "Structure optimization variable- ionmov".. for a good start you should see different examples in test directory.. as in "~/abinit/5.3/tests/v1/Input/t85.in" many others..
Pratik
----- Original Message ----
From: "venomdi2000@yahoo.com" <venomdi2000@yahoo.com>
To: forum@abinit.org
Sent: Thursday, 31 July, 2008 10:24:58 AM
Subject: [abinit-forum] convergence study in abinit
Good night abinit user
I want to ask about study of convegence in paramete acell and ecut in abinit.
From, lecture 2 abinit tutorial, it shows that the value of parameter ecut and
acell can be found by convergence study of atomization energy and the length of
bond. Tutorial uses Hydrogen as case study. I want to know how to implement
this in another case. hydrogen only has 2 atoms, so it is easy when we try to
see the convergence of length of atomic bond. My case is GaAs which has 8
atoms, so observing length of atomic bond is difficult. Is there another way
for this?
Thank you for the suggestion. I appreciate the help
with regard
Andika
ITB
From: "venomdi2000@yahoo.com" <venomdi2000@yahoo.com>
To: forum@abinit.org
Sent: Thursday, 31 July, 2008 10:24:58 AM
Subject: [abinit-forum] convergence study in abinit
Good night abinit user
I want to ask about study of convegence in paramete acell and ecut in abinit.
From, lecture 2 abinit tutorial, it shows that the value of parameter ecut and
acell can be found by convergence study of atomization energy and the length of
bond. Tutorial uses Hydrogen as case study. I want to know how to implement
this in another case. hydrogen only has 2 atoms, so it is easy when we try to
see the convergence of length of atomic bond. My case is GaAs which has 8
atoms, so observing length of atomic bond is difficult. Is there another way
for this?
Thank you for the suggestion. I appreciate the help
with regard
Andika
ITB
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- [abinit-forum] convergence study in abinit, venomdi2000, 07/31/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] convergence study in abinit, pratik dhuvad, 07/31/2008
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