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I want to optimise a strucutre (Fe,Ni atoms) by freezing certiain selected number of Fe, Ni atoms in VASP. I am confused to define the corresponding Flag in POSCAR, Since I was not able to...
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I have registered to "UT theoretical chemistry forum" its been alomst 3 weeks nearly. But, unfortunately my account has not been authorised therefore I was not able to login into the forum to...
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I am VASP user and trying to reproduce the band structure of graphene, my methodology is as follows, Step-1: Calculating the SCF (corresponding INCAR named as - INCAR-SCF) with 12x12x1 K-points....
01 January 1970 9,316 7 View
I am trying to produce band structure for graphene supercell. But unfortunately ending up with incorrect bands (as shown in the attachment). I used different KPOINT symmetry coordinates. I presume...
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