[Wien] lapw2.error in big system

[Marco Schowalter]

Dear 翠玉 耿,

I think you have to increase your NMATMAX and to recompile WIEN. You
also have to make sure that your computer have enough memory. NMATMAX
gives the maximum size of the matrices in WIEN. With your setting of
rkmax the matrices for the calculation of your big system are larger
than NMATMAX. Therefore WIEN reduced rkmax to  get matrices with a size
smaller than NMATMAX.  (Experts, please correct me if I am wrong). Your
calculation is possibly less precise. I have read somewhere in the
mailing list that you need about 2 GB memory if you set NMATMAX to 10000
and do a complex calculation. I am not sure, whether this solves your
original problem. However, good luck

Marco Schowalter


> Dear prof.:
> 
>         Besides the error information in lapw2.error I told you, there is also a warning in case.lapw1, I'm afraid the warning might be helpful to your judgement, so I post it in the following:
> 
> :WARN :      WARNING: RKmax reduced due to NMATMAX
> 
> Best regards
> 
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