[Wien] RE: thanks

[Jorissen Kevin]

So, in your previous mail, the problem was just that old files were still around, and because you changed case.struct without updating case.inst (this is the input file for lstart, and it is written again by giving the command instgen), there were problems.
 
About the new questions : please be more specific!
 
* what is 'a pretty long time'?  For which rkmax and k-mesh?
The YbCo7 is not that large - 8 atoms and a 7*7*20 unit cell.  It will definitely be slower than the TiO2 of the wien manual, but it shouldn't take hours and hours (of course, if you have rkmax 12 and 10000 k-points, any system may take hours ...)
* What fatal errors?  At which stage of the program?  Any error messages?
 
Which version of the code are you using?
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: R.K.Thapa [mailto:rktt at sancharnet.in]
Verzonden: za 9-10-2004 3:13
Aan: Jorissen Kevin; wien at zeus.theochem.tuwien.ac.at
Onderwerp: thanks



Dear Kevin,
Thanks a lot for your help, it did work at last by running the commands
:  instgen then lstart; after deleting everything and keeping only
case.struct. I tried this for ybco7 which is there in the
SRC_examples_struct, it takes pretty long time for to get scf run. So
also, I tried for MoO3, it showed fatal errors.
Any suggestions please.
R.K.Thapa



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