Re: [Wien] Wien2k installation:siteconfig_lapw

2018-08-19 Thread Gavin Abo
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

Re: [Wien] Dense mesh calculation

2018-08-19 Thread pluto
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

Re: [Wien] Minor bug in version 9.4 mixer

2018-08-19 Thread Dr. K. C. Bhamu
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

Re: [Wien] Minor bug in version 9.4 mixer

2018-08-19 Thread Laurence Marks
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

Re: [Wien] Minor bug in version 9.4 mixer

2018-08-19 Thread Dr. K. C. Bhamu
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 !