[Pw_forum] Re: Xcrysden error

[Eduardo Ariel Menendez P]

Alex,
The problem was solved  with
setenv LC_ALL C

Thanks a lot
Eduardo


> On Sat, 14 Apr 2007, Eduardo Ariel Menendez P wrote:
>
> EAM>
> EAM> Hi Tone,
> EAM>
> EAM> I have just found that the computers at ICTP have defined the decimal
> EAM> point as ',' instead of '.'. This may affect numerical operations.
>
> aiiiih!
>
> another victim of NLS!
> why-oh-why do people insist on this nonsense??
>
> anyway, enough ranting. i can only _strongly_
> recommend to use either (depending on your shell)
> export LC_ALL=C
> or
> setenv LC_ALL C
> whenever you do scientific work. this is only
> a rather harmless example. not so long ago i
> came across an example, where a simulation program
> would give a completely wrong output depending on
> whether one would do the calculation in the native
> or the generic 'C' locale.
>
> tone,
> it might be a good idea to force LC_ALL=C inside of
> xcrysden before executing any ancillary scripts or
> executables (and the same would be true for PWGui).
>
> EAM>
> EAM> In the case of the example CH3Rh111, I did
> EAM> pwo2xsf.sh -ic CH3Rh111.out > CH3Rh111.xsf
> EAM>
> EAM> Examining de file CH3Rh111.xsf I see this
> EAM> PRIMVEC
> EAM>    5,2917700000    0,0000000000    0,0000000000
> EAM>    0,0000000000    0,0000000000    0,0000000000
> EAM>    0,0000000000    0,0000000000   10,5835400000
> EAM>
> EAM> They are numbers with decimal point ',' and the second lattice vector that
> EAM> was (-.5000, .8660,.0000) in the .out file, is converted into (0,0,0)
> EAM>
> EAM> I am afraid that I do not have control of the decimal point without root
> EAM> priviledges (correct me if I can change it), and that I would have to
>
> you don't need root priviledges to change this. just set LC_ALL to the
> proper value (i.e. C in this case). it might be a good idea for the
> scientific (sic!) computer section of ICTP (cc'd) to think about this
> in a more general way.
>
> EAM> appeal to the UN Secratary to make the ICTP system manager to change this.
> EAM> Is there any solution at the level of my local copy of xcrysden?
>
> cheers,
>    axel.