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
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
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
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 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
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
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
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
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
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
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