[SIESTA-L] Ti Pseudopotential

2007-11-24 Thread M.Sairam Swaroop
Dear Siesta Users I would be glad if someone could share a GGA flavor pseudopotential for Ti with me. warm regards swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

Re: [SIESTA-L] Ti Pseudopotential

2007-11-25 Thread lan haiping
Haven, CT06520 > > > - Original Message - > From: "lan haiping" <[EMAIL PROTECTED]> > To: > Sent: Saturday, November 24, 2007 3:15 AM > Subject: Re: [SIESTA-L] Ti Pseudopotential > > > > you can use Opium package to generate PP f

Re: [SIESTA-L] Ti Pseudopotential

2007-11-24 Thread Hui Tang
do it. Thanks, Hui Tang Department of Applied Physics, Yale University, New Haven, CT06520 - Original Message - From: "lan haiping" <[EMAIL PROTECTED]> To: Sent: Saturday, November 24, 2007 3:15 AM Subject: Re: [SIESTA-L] Ti Pseudopotential you can use Opium package to g

Re: [SIESTA-L] Ti Pseudopotential

2007-11-24 Thread Zeila Zanolli
Dear Swaroop, there is a good pseudo+basis by Junquera on the Siesta web site. Just follow the "pseudos & bases" link... It is an LDA pseudo, but you can use the same parameters (cut off radii) to generate a GGA one and then test if it works fine. Regards, Zeila On 24 Nov 2007, at

Re: [SIESTA-L] Ti Pseudopotential

2007-11-24 Thread lan haiping
you can use Opium package to generate PP for siesta, just using the input file supplied at http://lorax.chem.upenn.edu/Research/psp_gga.html#Ti2. good luck On Nov 24, 2007 3:20 PM, M.Sairam Swaroop <[EMAIL PROTECTED]> wrote: > Dear Siesta Users > > I would be glad if someone could share a GGA fl