I am trying to do a DOS and PDOS calculation. First, I did SCF calculation, successfully, with NPAR=4. Then, I change NPAR = 1 for the PDOS calculation. However it got stuck after showing "Maximum index for non-local projection operator 225". Does that necessarily mean IRDMAX is not enough? Do I have to recompile it or is there any way that I can reduce the "Maximum index for augmentation-charges" to let the calculation continue?
BTW, in SCF calculation OUTCAR:
Maximum index for non-local projection operator 365
Maximum index for augmentation-charges 389 (set IRDMAX)
Thanks very much.
Get stuck at "Maximum index for non-local projection operator"
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ynwu
Get stuck at "Maximum index for non-local projection operator"
Last edited by ynwu on Wed Jul 15, 2009 5:15 am, edited 1 time in total.
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support_vasp
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Re: Get stuck at "Maximum index for non-local projection operator"
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