[Pw_forum] Average.x planar vs macroscopic average

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[Pw_forum] phonon dispersion

in advance . Tanyci Nankai university , tianjin china -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/69710145/attachment-0001.htm

[Pw_forum] Error in the NEB calculations using QE 4.3

rials Research (IMR), Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan Phone: +81-022-215-2057 Fax: +81-022-215-2052 +-+ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/bc56e468/attachment.htm

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

On 04/26/2011 08:36 AM, Laurence Marks wrote: > This is the exception, but then this is not "saturating" this is > calculating the thermodynamics of wet/hydrogenated graphene. > Saturating is, for instance, calculating a silicon surface and > terminating with hydrogen to model the bulk rather than

[Pw_forum] Error computing Cholesky

uba Gangopadhyay PhD candidate Department of Chemistry, NanoScience Technology Center 12424 Research Parkway, Suite 400 University of Central Florida Orlando, FL-32826 'friendship doubles joys and reduces sorrows by half' (Francis Bacon). -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/fc111065/attachment.htm

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

On 04/26/2011 02:49 AM, Lorenzo Paulatto wrote: > Dear Hongsheng Zhao, > there are many ways to saturate the bonds, and not all of them actually > make sense in experimental conditions. The matter is discussed quite in > depth in Phys. Rev. Lett. 101, 096402 (2008). Thanks a lot for all the helps

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

Well, you literally add the coordinates of H atoms, and the definition of H atom itself... If you are asking how I do it, depending on the system, I either write a simple script, or, if it is small enough, I extract the coordinates to a standart from, and then use a freely available "geometry

[Pw_forum] vdW functional not implemented for spin polarized runs

Dear WANG Wei the vdw-DF functional form is not defined for spin polarized system... if you define, implement and test it, you could even get a nice publication out of it. thank you. stefano Quoting WANG Wei : > Dear everyone, > > I want to investigate the vdW systems with spin

[Pw_forum] vdW functional not implemented for spin polarized runs

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[Pw_forum] Error computing Cholesky

.it/mailman/listinfo/pw_forum > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/7116c475/attachment.htm

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

On Tue, 26 Apr 2011 14:29:23 +0200, Laurence Marks wrote: > A personal opinion: saturating "bonds" with hydrogen is bad science, > just as "fixing atoms" is also bad science. These are relics of the > days when it was hard to calculate a big system, but 100's (1000's) of > atoms are no longer

[Pw_forum] (Solved) Re: file reading error while using pp.x

ome this problem? Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ??2G3?! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/519592be/attachment.htm

[Pw_forum] file reading error while using pp.x

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[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

In data 26 aprile 2011 alle ore 14:15:36, Hongsheng Zhao ha scritto: > - > The carbon atoms at the edges are saturated with H atoms. > -- > > So, according to the above description, what should I revise the input > file in order to saturating the edges with H atoms? Dear

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

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[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

This is the exception, but then this is not "saturating" this is calculating the thermodynamics of wet/hydrogenated graphene. Saturating is, for instance, calculating a silicon surface and terminating with hydrogen to model the bulk rather than using a big, centro-symmetric slab. On Tue, Apr 26,

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

A personal opinion: saturating "bonds" with hydrogen is bad science, just as "fixing atoms" is also bad science. These are relics of the days when it was hard to calculate a big system, but 100's (1000's) of atoms are no longer particularly difficult. Do it right. On Tue, Apr 26, 2011 at 7:07 PM,

[Pw_forum] k-point

favourable assistance Musari Abolore Dept Of Physics University of Agriculture, Abeokuta Nigeria -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/6dabdd92/attachment.htm