Author Topic: kpoints for Dos calculation  (Read 2658 times)

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Offline wot19920302

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kpoints for Dos calculation
« on: January 5, 2017, 13:21 »
Dear Quantumstaffs:
           I want to calculate  DOS of nanotube unitcell. Because of 1D system, the K-pionts for electronic structures calculation  is 1*1*21 ,if I want to cauculate DOS(It seems that kpoints used for DOS should be larger than  electronic structures calculation ),  what kpionts should be?
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Offline Anders Blom

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Re: kpoints for Dos calculation
« Reply #1 on: January 5, 2017, 23:59 »
1x1x23 :)
No, you simply need to increase it until you don't see any change, same as how you found out 21 was sufficient for the electron density to converge.