[Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[Gavin Abo]

As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away.

However, a trick I found, is to use "x lapw1 -nmat_only":

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html

Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best 
to set a value corresponding to less than the maximum amount of RAM your 
system has.  If you set it higher than the amount free memory, you might 
start getting virtual memory errors or you calculation might become very 
very slow when your system tries to compensate for the lack of fast RAM 
by caching memory to the slow hard disk drive.

On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
>>   6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu <chinsabsu at yahoo.in>:
>> Original RKMAX was 7.0 with  NMATMAX (NUM) up to 25000 (8000)  and the output is:
>> :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:
>>   Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the output is:
>> :RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:
> So you can see that rkm is actually increasing with your nmatmax. Either reduce rkmax or further increase the parameter.
>
>
>
>> On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsabsu at yahoo.in> wrote:
>>
>>
>> Dear Sir,
>>
>> I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1.
>>
>> I am getting the error:  :WARN :      WARNING: RKmax reduced due to NMATMAX
>>
>> After scratching the mailing list I supposed to overcome this issue if I increase NMATMAX and NUM value but it also not helpful.
>>
>> My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 (8000) but still getting the same warning.
>>
>>
>> Please help me.
>>
>> Cell size is 15Ang x 18 Ang with one k-point.
>>
>> Thanks in Advance!
>>
>> Regards
>> Chin
>>
>>
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> Lyudmila
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