[Pw_forum] Input file for MgB2C2.

2011-07-17 Thread Hongsheng Zhao
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 &

[Pw_forum] Request for gfortran4.3

2011-07-17 Thread GAO Zhe
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

[Pw_forum] ph.x cannot reach convergence within 100 steps

2011-07-17 Thread GAO Zhe
, 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

[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

2011-07-17 Thread GAO Zhe
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[Pw_forum] ph.x cannot reach convergence within 100 steps

2011-07-17 Thread Eyvaz Isaev
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

[Pw_forum] Input file for MgB2C2.

2011-07-17 Thread Hongsheng Zhao
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

[Pw_forum] Input file for MgB2C2.

2011-07-17 Thread Eyvaz Isaev
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] Input file for MgB2C2.

2011-07-17 Thread GAO Zhe
_ >> 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

[Pw_forum] Input file for MgB2C2.

2011-07-17 Thread Hongsheng Zhao
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)

[Pw_forum] Pressure-induced phase transition

2011-07-17 Thread Amin Torabi
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