[Pw_forum] Compulate the spanning vectors for 2D and3D scalar-fields data grid in Xcrysden.

[zhaohscas]

> On Sun, 2008-06-15 at 10:42 +0800, zhaohscas wrote:
>> Hi all,
>> 
>> Although the  Xcrysden give some specifications of its  2D and 3D scalar-fields  data grid, 
>> I'm in a puzzle as to how to determine the corresponding two or three spanning vectors w.r.t 
>> the 2D and 3D scalar-fields  data grid.

> pp.x will produce the scalar-field, all you need to do is to enter
> origin and the spanning vectors into pp.x input file? What is puzzling
> with that?

I sometimes use ab initio codes other than pwscf,
e.g., CASTEP, which will give the charge density on a 3d scalar-field
in just one-column format in the result file.

The pp.x will produce the scalar-field in a
matrix format into the result xsf file, not in the one-column format.
If I can reshape all these data into one-column
format in the xsf file generated by pp.x, should I read them in the
row-majored or column-majored order?   So that, I can convert the
CASTEP's scalar-field result to the correct xsf format and visualize the CASTEP's tresult also by using Xcrysden.

Regards, Hongsheng.
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn> 
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences 
GnuPG DSA: 0xD108493
2008-6-16