[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN
Rocquefelte
Xavier.Rocquefelte at cnrs-imn.fr
Sun Mar 4 15:46:47 CET 2012
Dear Bing,
Some years ago, when I was using WIEN97, the users were doing such
calculations by selecting themselves the plane of interest.
You simply need to draw the structure on a paper (or using an external
tool such as VESTA or DIAMOND...).
Then you have to define the place of the plane you want to plot.
To define a plane, you need an origin and two vectors. Then you should
choose an origin and two additional points to define the 2 vectors.
It is not difficult at all, but nowadays we usually use Xcrysden which
is doing the job automatically and faster ...
All the best
Xavier
On 03/03/2012 10:21 AM, Zhou Bing wrote:
> Dear all,
> I try to select a plane and plot the electron density, however, there is no XCRYSDEN installed on the supercomputer center. I checked UG (p.22 and p.119), and only found something like (100) plane being chosen by TiC.in5 file as:
> -1 -1 0 4
> -1 3 0 4
> 3 -1 0 4
> Thus, my questions is how to select a plane for plotting electron density without XCRYSDEN?
> Thank you in adavance!
> Bing
>
>
>
>> This is a standard problem, mentioned many times in the mailing list.
>> You probably used a cif file with atom positions of 0.3333 0.6667
>> 0.67082 (for instance) which is too low in symmetry. You need to you 8
>> digits, e.g. 0.33333333 0.66666667 0.67082.
>>
>> Your struct file will not initialize. Do not ignore errors during the
>> initialize, you need to pay attention to them.
>>
>> With you current file do "x patchsymm ; cp case.struct_new
>> case.struct" and re-initialize.
>>
>> On Fri, Mar 2, 2012 at 7:58 AM, ben amara imen<imen.benamara5 at gmail.com> wrote:
>>> Hello Dear Marks
>>>
>>> Thanks for your interest. Firstly, i want to tell you that I have chosen
>>> Rmt(Ga)=2 A° and Rmt(S)=1.8 A° .There are no overlapping
>>>
>>> This is my case.struct file which you asked me :
>>>
>>>
>>> GaS
>>> H LATTICE,NONEQUIV.ATOMS: 2 194
>>> P63/mmc
>>> MODE OF CALC=RELA
>>> unit=ang
>>> 6.787899 6.787899 29.224626 90.000000
>>> 90.000000120.000000
>>> ATOM -1: X=0.33330000 Y=0.66670000 Z=0.67082000
>>> MULT=12 ISPLIT= 4
>>> -1: X=0.33330000 Y=0.66660000 Z=0.67082000
>>> -1: X=0.33340000 Y=0.66670000 Z=0.67082000
>>> -1: X=0.66670000 Y=0.33330000 Z=0.17082000
>>> -1: X=0.66670000 Y=0.33340000 Z=0.17082000
>>> -1: X=0.66660000 Y=0.33330000 Z=0.17082000
>>> -1: X=0.66670000 Y=0.33330000 Z=0.32918000
>>> -1: X=0.66660000 Y=0.33330000 Z=0.32918000
>>> -1: X=0.66670000 Y=0.33340000 Z=0.32918000
>>> -1: X=0.33330000 Y=0.66670000 Z=0.82918000
>>> -1: X=0.33340000 Y=0.66670000 Z=0.82918000
>>> -1: X=0.33330000 Y=0.66660000 Z=0.82918000
>>> Ga1 NPT= 781 R0=0.00005000 RMT= 2.1900 Z:
>>> 31.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -2: X=0.33330000 Y=0.66670000 Z=0.10191000
>>> MULT=12 ISPLIT= 4
>>> -2: X=0.33330000 Y=0.66660000 Z=0.10191000
>>> -2: X=0.33340000 Y=0.66670000 Z=0.10191000
>>> -2: X=0.66670000 Y=0.33330000 Z=0.60191000
>>> -2: X=0.66670000 Y=0.33340000 Z=0.60191000
>>> -2: X=0.66660000 Y=0.33330000 Z=0.60191000
>>> -2: X=0.66670000 Y=0.33330000 Z=0.89809000
>>> -2: X=0.66660000 Y=0.33330000 Z=0.89809000
>>> -2: X=0.66670000 Y=0.33340000 Z=0.89809000
>>> -2: X=0.33330000 Y=0.66670000 Z=0.39809000
>>> -2: X=0.33340000 Y=0.66670000 Z=0.39809000
>>> -2: X=0.33330000 Y=0.66660000 Z=0.39809000
>>> S 1 NPT= 781 R0=0.00010000 RMT= 2.1900 Z:
>>> 16.0
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> 24 NUMBER OF SYMMETRY OPERATIONS
>>> 1 0 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 1
>>> 0-1 0 0.00000000
>>> 1-1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 2
>>> -1 1 0 0.00000000
>>> -1 0 0 0.00000000
>>> 0 0 1 0.00000000
>>> 3
>>> -1 0 0 0.00000000
>>> 0-1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 4
>>> 0 1 0 0.00000000
>>> -1 1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 5
>>> 1-1 0 0.00000000
>>> 1 0 0 0.00000000
>>> 0 0 1 0.50000000
>>> 6
>>> 0 1 0 0.00000000
>>> 1 0 0 0.00000000
>>> 0 0-1 0.00000000
>>> 7
>>> 1-1 0 0.00000000
>>> 0-1 0 0.00000000
>>> 0 0-1 0.00000000
>>> 8
>>> -1 0 0 0.00000000
>>> -1 1 0 0.00000000
>>> 0 0-1 0.00000000
>>> 9
>>> 0-1 0 0.00000000
>>> -1 0 0 0.00000000
>>> 0 0-1 0.50000000
>>> 10
>>> -1 1 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0-1 0.50000000
>>> 11
>>> 1 0 0 0.00000000
>>> 1-1 0 0.00000000
>>> 0 0-1 0.50000000
>>> 12
>>> -1 0 0 0.00000000
>>> 0-1 0 0.00000000
>>> 0 0-1 0.00000000
>>> 13
>>> 0 1 0 0.00000000
>>> -1 1 0 0.00000000
>>> 0 0-1 0.00000000
>>> 14
>>> 1-1 0 0.00000000
>>> 1 0 0 0.00000000
>>> 0 0-1 0.00000000
>>> 15
>>> 1 0 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0-1 0.50000000
>>> 16
>>> 0-1 0 0.00000000
>>> 1-1 0 0.00000000
>>> 0 0-1 0.50000000
>>> 17
>>> -1 1 0 0.00000000
>>> -1 0 0 0.00000000
>>> 0 0-1 0.50000000
>>> 18
>>> 0-1 0 0.00000000
>>> -1 0 0 0.00000000
>>> 0 0 1 0.00000000
>>> 19
>>> -1 1 0 0.00000000
>>> 0 1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 20
>>> 1 0 0 0.00000000
>>> 1-1 0 0.00000000
>>> 0 0 1 0.00000000
>>> 21
>>> 0 1 0 0.00000000
>>> 1 0 0 0.00000000
>>> 0 0 1 0.50000000
>>> 22
>>> 1-1 0 0.00000000
>>> 0-1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 23
>>> -1 0 0 0.00000000
>>> -1 1 0 0.00000000
>>> 0 0 1 0.50000000
>>> 24
>>> Can you help me? Thanks in advance
>>> Regards !
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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