Thanks Gavin for the update. Yes the new version is WIEN2k_19.1 (Release 25/6/2019). I have applied your patch. Will update the status of the calculations here.
Regards Bhamu On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo <[email protected]> wrote: > 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 <[email protected]> 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/[email protected]/msg18301.html >> [2] >> https://www.mail-archive.com/[email protected]/msg18306.html >> [3] >> https://www.mail-archive.com/[email protected]/msg18833.html >> >> FT >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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