Hi all,
I obtain the xyz format crystal structure information for MgB2C2 - with
the spacegroup of Cmca (#64) - from the following webpage:
http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos
The contents of this file is as follows:
102
Mg B_2 C_2 & Cmca D_{2h}^{18} #64 &
a
core 07 (Fedora core 7 uses gfortran-4.1).
Best regards
Muhammad Zafar
PhD Scholar
Department of Physics
The Islamia University of Bahawalpur,Pakistan
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachment
, Seoul, S.Korea
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/c0f015c0/attachment.htm
- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/5f1cf2b3/attachment.htm
tr2_ph = 1.0d-10 ,
> fildyn = 'W.dyn' ,
>/
>EOF
>echo -e "? Calculating Dynamic Matrix...\c"
>$MPIBIN/mpirun -n 6 ph.x -npool 2 W.ph.out
>echo -e " DONE"
>
>
>
>--
>GAO Zhe
>CMC Lab, MSE, SNU, Seoul, S.Korea
>
>
>
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/47d6cba3/attachment-0001.htm
On 07/17/2011 02:38 PM, Eyvaz Isaev wrote:
>
> > I want to construct the corresponding crystal structure information for
> > pwscf based on the above content. Any hints?
>
> You have all the information to build the crystal structure. Please read
> carefully the page info.
I've some puzzles on w
orum
--
Hongsheng Zhao
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/76eb2633/attachment.htm
_
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>--
>Hongsheng Zhao
>School of Physics and Electrical Information Science,
>Ningxia University, Yinchuan 750021, China
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/1ca15111/attachment-0001.htm
On 07/17/2011 04:30 PM, GAO Zhe wrote:
> Or, you can use the structrue information like below, after all, it may
> be easier for you when you do not have or do not want to have
> crystallography knowledge:
> /*Coll Code* 79587
> *Rec Date * 1996/10/14
> *Chem Name * Magnesium Boride Carbide (1/2/2)
ments/20110717/188de3cf/attachment.htm
-- next part --
A non-text attachment was scrubbed...
Name: input.rtf
Type: application/rtf
Size: 2053 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20110717/188de3cf/attachment.rtf
10 matches
Mail list logo