Dear Luis
I have done this job. this morning when i tried to run a simple SCF, an
error occurred on pressing "x nn" in initial calculations, and the error is
sh: line 22: x: command not found
DO you know what the problem is?
Thank you.
Regards
On Mon, May 20, 2013 at 8:50 PM, Luis Ogando wro
For reference, the paper describing the MSR1 and MSR1a algorithms has
just appeared in print
Fixed-Point Optimization of Atoms and Density in DFT
DOI: 10.1021/ct4001685
The version described is what will be available in the next Wien2k
release -- the current version is slightly less stable but st
Hi Sajjad,
No problem ! The message is :
---
The situational problem with the fftpack routine might b
Hi Luis
thank you. but this link it not running? is it right?
On Mon, May 20, 2013 at 8:30 PM, Luis Ogando wrote:
> Hi Sajjad,
>
>Please see :
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html
>
>In my case, the changes in vresp.F gave rise to compilation error
Hi Sajjad,
Please see :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html
In my case, the changes in vresp.F gave rise to compilation errors, but
my problem was solved changing only fft_modules.F.
All the best,
Luis
2013/5/18 Muhammad Sajjad
> Dear WIen2k users
>
Yes, sometimes (rarely) the numbet of plane waves changes. If it does the
code warns you that it would be better to delete the broyd files. It is
only a warning, if the scf has converged ignore it.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Please let me correct my mail and add some information.
First, I correct my bad English word. "brabrabra" to "Blah-blah-blah"
or directly -30510.79775418 .
The warning message at 10 iteration in case.scf is as below.
I found almost same warnings 6 times in case.scf file(during
5,6,10 iteration
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