XtalEdit

Posted on : March 14, 2003 (Fri) 15:26:55

by takao kotani

A very first version of XtalEdit is released.
I explained it in the second CMD workshop.

It is still be a prtotype.
It could contain bugs or some troubles, however,
it should be very useful to do atomic modeling
for electronic-structure calculation even now.
In particular, input files of AkaiKKR can be imported and exported.

I will gradually modify and shape it up.
I hope users of AkaiKKR try to use it.
Responses from users are very useful for us.
Without such responses, we can not go ahead more.

It might be a bit too early to annouce it (not enough doucments and so),
but it contains some helps, samples. So it will be not so difficult
to guess how to use it...
See http://sham.phys.sci.osaka-u.ac.jp/~kkr/TARS/XtalEditHome/
and http://sham.phys.sci.osaka-u.ac.jp/~kkr/TARS/CMD_procedure.txt
I will soon move the homepage to open for anyone else without password.

takao kotani

Re:XtalEdit

Posted on : March 18, 2003 (Tue) 18:45:58

by takao kotani

I am preparing a bit modified version, maybe winthin this week.

As for import of the AkaiKKR input in the case fo trg(rombohedral),
a bug in AkaiKKRimport.py cause a problem.

Please replace Module/AkaiKKR/AkaiKKRimport.py with
kkr/TARS/XtalEditHome/download/AkaiKKRimport.py if you want to import trg case like
http://sham.phys.sci.osaka-u.ac.jp/~kkr/bbs/akaikkr/bbs0052.html

It is only for trg case, and it will be better to wait for a while
because the newer package will contain another improvements.

takao

Re^2:XtalEdit---New Version 0.86

Posted on : March 20, 2003 (Thu) 21:07:48

by takao kotani

I put new verion XtalEdit 0.86.
Take it from
http://sham.phys.sci.osaka-u.ac.jp/~kkr/TARS/XtalEditHome/download/
.

The installation procedure is very simple. See
http://sham.phys.sci.osaka-u.ac.jp/~kkr/TARS/XtalEditHome/

I expect your responses on it...

takao

Re^3:XtalEdit---New Version 0.86

Posted on : March 21, 2003 (Fri) 20:07:23

by nagano

Dear Dr. Kotani Takao,

I have a problem with ver. 0.86.

Though I succeeded to draw sample Fe crystal structure with ver. 0.85c,
I cannot do samples using ver. 0.86.

Error messages are as follows.

> nagano@ce9a[1] === Welcome to XtalEdit! ===
> Set environmental variable: XtalEditPath= /home/nagano/xtaledit/XtalEdit086
> Remove /home/nagano/xtaledit/XtalEdit086/Temp/AkaiKKR.sec
> OK! We has removed previous temporary files.
>
> ---RASMOL----------------
> BondMax = 4.5000
> RangeMin = [ -0.2000, -0.2000, -0.2000] #[-0.0001,-0.0001,-0.0001]
> RangeMax = [ 1.2000, 1.2000, 1.2000] #[ 0.9999, 0.9999, 0.9999]
> CLASS Fe Color=1
>
> remove between
> for: Command not found.
> No suitable display detected!
> No suitable display detected!

Could you give me an advice?

Thanks for any help.

Re^4:XtalEdit---New Version 0.86

Posted on : March 21, 2003 (Fri) 20:57:30

by takao kotani

Deat Dr. nagano,

I am sorry, I am afraid that I made mistakes.
I have to check.

I think that rasmol is not chosen correctly.
Could you copy Module/Rasmol/rasmol in 0.85c to the same directory in 0.86?
I added a bit of further examples in it.

Does this solve your problem?

takao

Re^4:XtalEdit---New Version 0.86

Posted on : March 21, 2003 (Fri) 21:17:40

by takao kotani

I tested the package in my Pentium-Linux.
It seems to work OK.
(I am at home and test it thought X.
So crystal picture itself is not correctly shown.
But at least no error like you.)

You might not have installed XtalEdit correctly.
Did you do "Install" at first?
It will automatically choose proper rasmol (these are 3 binaries;
rasmol_8BIT, rasmol_16BIT, and rasmol_32BIT. Install copy a proper one to rasmol).

takao kotani

XtalEdit in Windows environment

Posted on : April 07, 2003 (Mon) 15:01:39

by DV An

Dear Dr. Kotani,
How can we install XtalEdit in Windows OS environment?
Thank you in advance.
Best regard,
An

Re:XtalEdit in Windows environment

Posted on : April 07, 2003 (Mon) 16:16:30

by takao kotani

>Dear Dr. Kotani,
> How can we install XtalEdit in Windows OS environment?
> Thank you in advance.
>Best regard,
>An
Dear An,
See
http://sham.phys.sci.osaka-u.ac.jp/~kkr/TARS/XtalEditHome/
.
You need to install Python2.2 or above.
Then you have to install Numetical python on it.
Then you can install XtalEdit.

takao

p.s. As for the licence for XtalEdit, we are now determining...