Regarding 2), I had forgotten that we had a fix for that [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16030.html
].
Change csh to tcsh by hand in the first line of siteconfig_lapw, or you
can make the same change with the following patch.
I tested the following WIEN2k
Dear Prof. Blaha, dear All,
Thank you for your comments!
/SCRATCH directories on the older cluster that I am using are usually
quite full (in some cases perhaps can be solved by writing some emails
asking people to delete old stuff). New harddisk solution is considered,
hopefully will be
Thanks, Prof. Marks,
I apologize for my mistake but it was at line number 22 so as a non-coding
background Wien2k user I could not get it.
Thanks for the updated file.
Regards
Bhamu
On Sun, Aug 19, 2018 at 12:03 PM, Laurence Marks
wrote:
> No it needs to be Jac*o*bian not Jacbian. Use
No it needs to be Jac*o*bian not Jacbian. Use the attached.
N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) " which
could give a NaN and crash with some compilation options (not the Wien2k
defaults).
On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu
wrote:
> Okay,
> The
Okay,
The available part of the code is;
!
Jacbian=0
!
rel1=0.5D0
rel2=1.D0-rel1
if(.not.HaveDiags)then
rel2=1.D0
rel1=0.D0
if(verbose)write(21,101)'Diagonal Reset'
! else
!
5 matches
Mail list logo