[Pw_forum] Re: Xcrysden error

[Eduardo Ariel Menendez P]

Hi Tone,

I have just found that the computers at ICTP have defined the decimal
point as ',' instead of '.'. This may affect numerical operations.

In the case of the example CH3Rh111, I did
pwo2xsf.sh -ic CH3Rh111.out > CH3Rh111.xsf

Examining de file CH3Rh111.xsf I see this
PRIMVEC
   5,2917700000    0,0000000000    0,0000000000
   0,0000000000    0,0000000000    0,0000000000
   0,0000000000    0,0000000000   10,5835400000

They are numbers with decimal point ',' and the second lattice vector that
was (-.5000, .8660,.0000) in the .out file, is converted into (0,0,0)

I am afraid that I do not have control of the decimal point without root
priviledges (correct me if I can change it), and that I would have to
appeal to the UN Secratary to make the ICTP system manager to change this.
Is there any solution at the level of my local copy of xcrysden?

Thanks,
Eduardo

>
> Any kind of file-format is converted to XSF file. The xsf2xsf is some
> internal xcrysden's filter. Because the any-to-xsf conversion is always
> there, the xsf2xsf filter is always used. You have the problem with
> xsf2xsf (don't know why), so please try to see manually what is going
> on, i.e.:
>
> pwo2xsf.sh -lc my_pwscf_output_file.out > file.xsf
> $XCRYSDEN_TOPDIR/bin/xsf2xsf file.xsf output.xsf 3
>
> The first line converts pwscf output file to xsf file, and then you need
> to check what is going on with the xsf2xsf (2nd line).
>
> Regards, Tone
>
>
>