Suman, I completely understand your problem. However, there is no point in having the band structure of the literature without having yours to compare... get it?
Marcos On Thu, Jan 20, 2011 at 11:01 AM, suman kalyan sahoo <[email protected] > wrote: > Sir, > I am sending the input file taken for the band structure calculation > for Sn in beta phase (BCT) as well as some literature data .I am also trying > with different pseudopotential and basis set for band structure calculation > but unable to represent the beta phase where as alpha (dimond phase ) > band structure reproduce easily. > Please check the input and suggest me what basis set and pseudo is suitable > for bulk Beta Sn (body centered tetragonal structure). > > Suman Kalyan Sahoo > > --- On *Wed, 19/1/11, Marcos Veríssimo Alves < > [email protected]>* wrote: > > > From: Marcos Veríssimo Alves <[email protected]> > Subject: Re: [SIESTA-L] Fw: mismatch in band structure of bulk tin in beta > phase. > > To: [email protected] > Date: Wednesday, 19 January, 2011, 9:51 PM > > > Suman, could you give us a more precise idea of how the band structure, > lattice parameters and cohesive energy compare with the data in the > literature (that is, providing numbers and an illustration of the band > structure)? > > With the very scarce information you provide I can only think of trivial > mistakes, such as not placing the correct coordinates of k-points in the BZ > of the beta Sn phase, or incorrect coordinates for this same phase. Check > for that. > > Marcos > > On Wed, Jan 19, 2011 at 3:38 PM, suman kalyan sahoo < > [email protected] <http://mc/[email protected]>>wrote: > > > > --- On *Wed, 19/1/11, suman kalyan sahoo > <[email protected]<http://mc/[email protected]> > >* wrote: > > > From: suman kalyan sahoo > <[email protected]<http://mc/[email protected]> > > > Subject: mismatch in band structure of bulk tin in beta and alpha phase. > To: [email protected] <http://mc/[email protected]> > Date: Wednesday, 19 January, 2011, 12:17 AM > > Dear users > > I am doing calculation on bulk beta-Sn (tin),as well as alpha tin. > I am taking the the > pseudo potential given in siesta home website > first few lines are > > Sn pb nrl nc > ATM 3.2.2 9-APR-07 Troullier-Martins > 5s 2.00 r= 2.43/5p 2.00 r= 2.49/5d 0.00 r= 2.82/4f 0.00 r= 2.82/ > 4 0 1176 4.957504353333E-05 1.250000000000E-02 4.000000000000 > > > Radial grid follows > > 6.235772827088E-07 1.254998202050E-06 1.894361418827E-06 > 2.541766834843E-06 > 3.197315608511E-06 3.861110170662E-06 4.533254240545E-06 > 5.213852842040E-06 > 5.903012320063E-06 6.600840357183E-06 7.307445990452E-06 > 8.022939628438E-06 > > > > and basis set for Sn as follows > %block PAO.Basis > Sn 2 > n= 5 0 2 > 6.030 4.773 > n= 5 1 2 P 1 > 7.675 > 5.615 > %endblock PAO.Basis > as well as > %block PAO.Basis > # Define Basis set > > > Sn 3 # Species label, number of l-shells > n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol > > 5.830 4.597 > 1.000 1.000 > > n=5 1 2 # n, l, Nzeta > 7.675 5.545 > 1.000 1.000 > n=4 2 1 # n, l, Nzeta > 3.449 > 1.000 > > > %endblock PAO.Basis > > With this potential and both basis set the parameters (Lattice > constant,cohesive energy and band structure)for tin in diamond form > is well reproduce with the previous literature. But when i draw the band > structure for bct ( beta Sn) phase , the band structure is not match at all > with the literature data. where as cohesive energy and lattice constant is > close to the experimental value. > > > > So please any one give me > an idea that with same basis set and > pseudopotential file both phases of (alpha and beta )tin are not > reproducible ? > What basis set and pseudopotential is suitable to calculate the beta phase of > Sn ? > > > Kindly suggest me what to do ? > > With best > > regards > Suman K Sahoo > Ph.D Student > Deptt. of Chemistry > Visva Bharati, Santiniketan > India > > > > > > > > > >
