Don't go above EMAX=10 for SO calculations with RLOs.
On 12/9/19 9:32 PM, Mikhail Nestoklon wrote:
Dear Prof. Blaha,
Thank you for clarification. I think, now I more or less understand what
is happening.
It seems, this issue is very easy to miss. Do you have any practical
recommendation how
1. The empty error files should be normal [1,2]. The generated empty
error files are needed by the program so it can determine if something
killed the executable or not [3].
2. The "LAPW1 - Error" by itself is insufficient. You need additional
error information such as an INILPW message
Dear Prof. Blaha,
Thank you for clarification. I think, now I more or less understand what is
happening.
It seems, this issue is very easy to miss. Do you have any practical
recommendation how to spot this kind of problem in the calculations of
non-trivial material with few atoms?
Sincerely
Dear wien2k community
I wanted to get the elastic constants of a cubic structure using elastic module
in wien2k. I completed the calculation I am getting unacceptable values as below
in GPa:
c11= -36037.828466 c12=18133.340459 c44= 54.083125
I used the optimized correct structure
Hi,
Fist of all: The RLOs (p-1/2)-LOs were originally designed to improve
the SO splitting of semicore states. There it makes a big difference and
is essential to converge E-tot in a meaningful way.
(By meaningful I do not mean the absolute number as you tested it, but
an E-tot difference
Dear Dr. Tran,
Thank you for the suggestion. Indeed, for CsPbCl3 I get very similar values
(0.70 for PBE-SO and 1.67eV for TB-mBJ) and if I add RLO on Pb for CsPbI3 at
least for PBE-SO I have something close to value given in Jishi.
However, now I have a general question. How to understand
In an calculation with PBE xc, energy values are coming without any
warning and the error files are generating but are completely empty.
Whereas band structure calculation is being interrupted due to lapw1 error,
shown in follow.
LAPW1 - Error
0.140u 0.015s 0:00.15 100.0%0+0k 0+5136io
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