forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>
- To: forum@abinit.org
- Subject: [abinit-forum] PAW and prtdos
- Date: Fri, 18 Sep 2009 16:32:55 +0000 (GMT)
- Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.co.uk; h=Message-ID:X-YMail-OSG:Received:X-Mailer:References:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type; b=TFl07iDxrMMhDWBBAKBpY30hwsrHqs4cgg2MuFfQniujH/6rAv+R7VXCX2S3HX/6flFd+fiK6pyTcCkTs8U/56DrLyG7Qe+KgGzNaOShIq0hDf8Q230PIejLYHKt3PPf2uqvFRAxVHmG/EUHk0R4A94CPthXIjwNy4ahgII1BiA=;
Hello All,
This is a very basic question.
I have ABINIT for sometime but would like to do some PAW calculations now. I have relaxed atomic coordinates for the system (Y2O3 doped with Ce) from VASP GGA+U calculations. I would like to run a PAW calculation with ABINIT to check if the DOS is similar to the VASP results to begin with as of now.
Earlier while using TM pseudopotentials I have used prtdos 3 to get projected DOS for systems of interest however I see an input variable pawprtdos (=0, 1, 2) which is not familiar to me. To get a projected DOS do I have to use pawprtdos or I can still use prtdos=3 ?
any sample input file would be really useful.
thanks,
Anurag
This is a very basic question.
I have ABINIT for sometime but would like to do some PAW calculations now. I have relaxed atomic coordinates for the system (Y2O3 doped with Ce) from VASP GGA+U calculations. I would like to run a PAW calculation with ABINIT to check if the DOS is similar to the VASP results to begin with as of now.
Earlier while using TM pseudopotentials I have used prtdos 3 to get projected DOS for systems of interest however I see an input variable pawprtdos (=0, 1, 2) which is not familiar to me. To get a projected DOS do I have to use pawprtdos or I can still use prtdos=3 ?
any sample input file would be really useful.
thanks,
Anurag
- [abinit-forum] How to proceed after your job is killed!!, Abedalhasan Breidi, 09/18/2009
- Re: [abinit-forum] How to proceed after your job is killed!!, Emmanuel Arras, 09/18/2009
- Re: [abinit-forum] How to proceed after your job is killed!!, Aldo Humberto Romero, 09/18/2009
- Re: [abinit-forum] How to proceed after your job is killed!!, 6671011, 09/18/2009
- [abinit-forum] PAW and prtdos, Anurag Chaudhry, 09/18/2009
- REĀ : [abinit-forum] PAW and prtdos, Marc.TORRENT, 09/18/2009
- [abinit-forum] PAW and prtdos, Anurag Chaudhry, 09/18/2009
- Re: [abinit-forum] How to proceed after your job is killed!!, Emmanuel Arras, 09/18/2009
Archive powered by MHonArc 2.6.16.