[Pw_forum] Re: Xcrysden error

[Axel Kohlmeyer]

FYI,

LC_ALL sets all of them (i'm lazy).

[akohlmey at vitriol]$ ssh ssh.ictp.it
akohlmey at ssh.ictp.it's password:
ssh-2:1> locale
LANG=en_US
LC_CTYPE=en_US
LC_NUMERIC=it_IT
LC_TIME=en_US
LC_COLLATE=en_US
LC_MONETARY=it_IT
LC_MESSAGES=en_US
LC_PAPER=it_IT
LC_NAME=it_IT
LC_ADDRESS=it_IT
LC_TELEPHONE=it_IT
LC_MEASUREMENT=it_IT
LC_IDENTIFICATION=it_IT
LC_ALL=
ssh-2:2> env LC_ALL=C locale
LANG=en_US
LC_CTYPE="C"
LC_NUMERIC="C"
LC_TIME="C"
LC_COLLATE="C"
LC_MONETARY="C"
LC_MESSAGES="C"
LC_PAPER="C"
LC_NAME="C"
LC_ADDRESS="C"
LC_TELEPHONE="C"
LC_MEASUREMENT="C"
LC_IDENTIFICATION="C"
LC_ALL=C
ssh-2:3> uname -a
Linux ssh-2 2.4.22-41mdk #1 Wed Jan 19 23:11:32 MST 2005 i686 unknown
unknown GNU/Linux

cheers,
   axel.

On 4/14/07, Onime Clement <onime at ictp.it> wrote:
>
> Sorry,
> the right variable(s) to set instead of LC_ALL should be
> LC_NUMERIC
> LC_MEASUREMENT
> LC_MONETARY
>
> Thanks
> Clement
>
> Axel Kohlmeyer wrote:
> > 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.
> >
> >
> > EAM>
> > EAM> Thanks,
> > EAM> Eduardo
> > EAM>
> > EAM> >
> > EAM> > Any kind of file-format is converted to XSF file. The xsf2xsf is some
> > EAM> > internal xcrysden's filter. Because the any-to-xsf conversion is always
> > EAM> > there, the xsf2xsf filter is always used. You have the problem with
> > EAM> > xsf2xsf (don't know why), so please try to see manually what is going
> > EAM> > on, i.e.:
> > EAM> >
> > EAM> > pwo2xsf.sh -lc my_pwscf_output_file.out > file.xsf
> > EAM> > $XCRYSDEN_TOPDIR/bin/xsf2xsf file.xsf output.xsf 3
> > EAM> >
> > EAM> > The first line converts pwscf output file to xsf file, and then you need
> > EAM> > to check what is going on with the xsf2xsf (2nd line).
> > EAM> >
> > EAM> > Regards, Tone
> > EAM> >
> > EAM> >
> > EAM> >
> > EAM> _______________________________________________
> > EAM> Pw_forum mailing list
> > EAM> Pw_forum at pwscf.org
> > EAM> http://www.democritos.it/mailman/listinfo/pw_forum
> > EAM>
> >
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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