Hi I am finding PDOS for HgTe, after running the fdf file i got HgTe.PDOS file but how to get plot of pdos that i don't know please help me. On 22 Feb 2016 15:24, "Mayuri Vaghela" <[email protected]> wrote:
> thank you guys, > just now i got real ZnS structure by defining 8 atoms in unitcell. > thank you once again. > > > On Mon, Feb 22, 2016 at 2:39 PM, Mayuri Vaghela <[email protected] > > wrote: > >> thanks Nick and Deyviss, >> i try for calculation according to your guidance. >> >> On Mon, Feb 22, 2016 at 2:28 PM, Nick Papior <[email protected]> >> wrote: >> >>> You have to assert the crystal structure that you wish to simulate. >>> Check, double check, triple check, .... >>> I ALWAYS check my structure many, many times to be sure that I do not >>> perform erroneous calculations. >>> >>> 2016-02-22 9:41 GMT+01:00 Mayuri Vaghela <[email protected]>: >>> > or should i to increase cell dimension? >>> > >>> > On Mon, Feb 22, 2016 at 2:10 PM, Mayuri Vaghela < >>> [email protected]> >>> > wrote: >>> >> >>> >> ok so i have to change atomic coordinate, but according to ZnS >>> structure >>> >> my input is correct so how should i change? >>> >> >>> >> On Mon, Feb 22, 2016 at 1:42 PM, Nick Papior <[email protected]> >>> wrote: >>> >>> >>> >>> This is a sign of erroneous setup of coordinates: >>> >>> siesta: WARNING: Atoms 1 7 too close: rij = 0.000059 Ang >>> >>> >>> >>> Basically you have two atoms lying ontop of each other. This may >>> cause >>> >>> your error. >>> >>> Please correct your input. >>> >>> >>> >>> 2016-02-22 9:06 GMT+01:00 Mayuri Vaghela <[email protected] >>> >: >>> >>> > Hi all users, >>> >>> > I am working with ZnS structured HgTe system, i have prepared FDF >>> file >>> >>> > for >>> >>> > it but when ever i try to run this FDF file i get below error. >>> >>> > Error in Cholesky factorisation in rdiag >>> >>> > Error in Cholesky factorisation in rdiag >>> >>> > so please tell me where i am wrong. >>> >>> > i have attached FDF file and output file with mail. >>> >>> > please verify it. >>> >>> >>> >>> >>> >>> >>> >>> -- >>> >>> Kind regards Nick >>> >> >>> >> >>> > >>> >>> >>> >>> -- >>> Kind regards Nick >>> >> >> >
