I am facing an error while simulating one defect induced structure of graphene 3x3x1 (I created it using vesta) as shown in attached file. I have considered occupation= 'fixed' as I am expecting a band-gap in the defect induced structure. I have also given suitable 'nbnd' value but unable to run the code in BURAI GUI. Although, while occupation='smearing' (usually for metals), it ran smoothly and I obtained scf output, DOS, band-structure. Kindly suggest. I have just started learning this.
please provide the SCF input file. and there should be something namely log.scf in the result collum of BURAI. please provide a screenshot of that as well.
Hi Md. Yasir Zamil , I have attached it... log.nscf I found !
Kindly take a look and suggest.
Thanks
The input file you send me seems to be using smearing occupation and not fixed, with which the calculation runs fine. But the major mistake I found in the input was the k-point number is very low. use 6x6x1 k-point and the calculation will run fine with fixed occupation. Nevertheless, you should be using smearing occupations in the case of graphene as it is a zero-gap semiconductor.
see this:
https://www.researchgate.net/post/How_can_we_explain_the_zero_bandgap_semiconductor_graphene
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