08.03.2016 22:19, delamora wrote:
that there is a problem, but what I see is that it is with XCrySDen and
not with WIEN2k.
Well, this structure cannot be visualized with XCrySDen
Structure that cannot be visualized
more GdO-H2-C.struct
Dear Pablo,
I have taken your struct file and
The limitations are of course determined a lot by the available computer
resources.
On a normal modern PC you are probalby limited to clusters of 50 atoms,
while on a large supercomputer with 512 cores for your job you can
probably go up to much larger clusters.
The problem will anyway be th
Hi,
Yes, we had have recently also such a problem. It comes from slow disk I/O.
A fie like/tmp/.tmp2.mpolak.50255
is a temporary file created by lapw2para and is used when we modify the
lapw2_xx.def files by a couple of sed commands.
Because of this I've reduced the sed commands in my ve
If you ran as you describe:
runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
The first runsp_lapw should have ran the calculation from cycle 1 up to
cycle 60. The second runsp_lapw should have then removed the broyd
files and repeated the same calc
Dear laurence Marks
I am extremely sorry, this commands doesn't work with me. Please could you
make it easy for me.
Regards
Sikander
On 8 Mar 2016 15:36, "Laurence Marks" wrote:
> Please run the command below and post the result; it will provide some
> information about what is going on (although
Dear P . Blaha
Sir, I don't have f state, I applied on Ti , in which I have d-state.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha" wrote:
> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can
Short of logging in to your computer myself I cannot do anything. You
probably pasted it in wrong, you need to investigate what you did wrong.
On Wed, Mar 9, 2016 at 7:53 AM, sikander Azam
wrote:
> Dear laurence Marks
> I am extremely sorry, this commands doesn't work with me. Please could you
>
Dear Gavin abin
The constant value is not from beginning ,i get the constant value after
120 cycles.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha" wrote:
> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properl
Dear Prof. Blaha,
Thank you for your answer. I found the appropriate part of my lapw2para and
substituted it with what you suggested.
However, one of the changes that I notice here is that you changed tmp for
$tmp_dir. This $tmp_dir is a new variable which is not recognized by my script
(tmp_di
Just put it to /tmp.
(There was a suggestion in the mailing list that someone wanted to
change /tmp to some other directory, which is tedious in the old
versions. With a variable $tmp_dir this is "easy" to change and will be
active in the next release.
On 03/09/2016 04:27 PM, Maciej Polak
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