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 <chinsa...@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 <gs...@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 <chinsa...@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 <chinsa...@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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