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

Mon Nov 6 18:08:18 CET 2017

In addition to the last email. I see a strange warning: "WARNING: VX .gt. +1.0". I used PBE (As it is mentioned that for complex cases we can do initialization with GGA and the scf can be continued with PBESol).  Is this harmful? 

    On Monday, 6 November 2017 9:54 PM, chin Sabsu <chinsabsu at yahoo.in> wrote:

 Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to run the case. But my system is having ~8 GB RAM: 
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
Intel® Ivybridge Desktop 

Dear Lyudmila Dobysheva
I increase NMATMAX  upto45000 and NUME at 10000. At this value, it gave me lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and even after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to calculate the thermodynamic stability and for the same, I need the cohessive energy of O also.

Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what should I do to run this O2 system?

Chin

    On Monday, 6 November 2017 6:56 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

   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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