Dear Sir,
Greetings!
I am using *wien2k_18 with i3 processor (4 cores) Laptop* and calculating
electronic properties using *hf potential in parallel mode with non reduced
k mash* of 550 k points. I got following dayfile for cycle 1 of this
calculation:
NCON is a parameter in case.in0 for the calculation of the Coulomb
potential. I think it is better not changing it.
On Sunday 2019-08-25 12:49, Dr. K. C. Bhamu wrote:
Date: Sun, 25 Aug 2019 12:49:25
From: Dr. K. C. Bhamu
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k
Dear Tran,
Thanks for explaining the meaning of warnings.
Yes, warning disappears by increasing Gmax to 14.
What is mean by NCON?
In which file it is written and is there any batch command to increase it?
Regards
Bhamu
On Sun, Aug 25, 2019 at 4:17 PM wrote:
> This is a warning from lapw0,
For hf calculations, I recommend using WIEN2k 19.1. Refer to what Prof.
Tran wrote in the post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18956.html
For the WARNING: VX .gt. +1.0, refer to what Prof. Blaha wrote in the
post at:
This is a warning from lapw0, which indicates that the Fourier expansion
of the Coulomb potential may not be well converged. Increase GMAX in
case.in2 to 16 to see if this warning disappears.
On Sunday 2019-08-25 12:10, Dr. K. C. Bhamu wrote:
Date: Sun, 25 Aug 2019 12:10:49
From: Dr. K. C.
Dear Experts,
We are running a GGA-PBE calculation on a cubic double perovskite on
Wien2k_19.1 with intel compilers with
8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN
WF,V-NMT,lib,gridshape,hm/lm)
GMAX=12
We are getting VK-COUL error.
Exact warning is this: VK-COUL not well converged:
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