WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should not
have the fix for the third bug [3].
If you would like to use my hfpara_lapw.patch for resolving the third
bug [3], make sure you are using the current package dated 25/6/2019
from the download area of the WIEN2k website (as there was an older 19.1
version when it was first released) then apply the patch:
username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ cat WIEN2k_VERSION
WIEN2k_19.1 (Release 25/6/2019)
username@computername:~/WIEN2k$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch
...
username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
patching file hfpara_lapw
On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:
Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been
fixed.
Will update here if I still encounter any issue.
Bhamu
On Sun, Aug 11, 2019 at 12:40 AM <t...@theochem.tuwien.ac.at
<mailto:t...@theochem.tuwien.ac.at>> wrote:
Hi,
When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw -hf ...
Besides, you used 3x3x2 for both the normal k-mesh and the
reduced one. This is useless (see UG).
Recently, several bugs related to HF+SO with redklist/newklist
were fixed:
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
FT
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