Re: [SIESTA-L] HOW TO INCREASEBAND GAP

Subject: [SIESTA-L] HOW TO INCREASEBAND GAP Dear Siesta Users, Can anyone help m ein sorting out that where I should make the cahnges in input file so that there will be increase in the band gap.I have tried with radius of Mg 1.90,1.34.But there is no change in band bap. with regards

Re: [SIESTA-L] HOW TO INCREASEBAND GAP

Dear Sonia The small band gap u got is a well known problem for DFT calculations, most frequently attributed to the fact that in DFT the exchange functional is not exactly computed ... This problem usually is addressed using the LDA + U schema or mixing your correlation functional mixed with

Re: [SIESTA-L] HOW TO INCREASEBAND GAP

-Consistent DFT LCAO program, http://www.uam.es/siestaon behalf of Sonia Mehra Sent: Tue 7/1/2008 7:36 AM To: SIESTA-L@listserv.uam.es Subject: [SIESTA-L] HOW TO INCREASEBAND GAP Dear Siesta Users, Can anyone help m ein sorting out that where I should make the cahnges in input file so

Re: [SIESTA-L] HOW TO INCREASEBAND GAP

I dunno - it worked for me on a different but similar bulk system. From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on behalf of N H Sent: Tue 7/1/2008 10:12 AM To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] HOW TO INCREASEBAND GAP