[Pw_forum] problem in nscf cal

holi graduate student of chemistry department of iust -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/50e9e559/attachment.html

[Pw_forum] Getting value of mixing_beta

> On Fri, Jan 31, 2014 at 11:00 AM, Ganjar Kurniawan > wrote: > my question is how to get the suitable value of mixing_beta for mine > or any system without doing try and error calculation??? Mostly, trial and error. Small systems, easy to converge, are pro

[Pw_forum] Geometry optimization generates same coordinates

On Fri, 2014-01-31 at 18:03 +0100, Thomas Brumme wrote: > you have set "nstep = 1" which means that the code just > performs one step of ionic relaxation. > Thus, the output geometry is "the same"... > Try increasing nstep. good advice, but before increasing nstep, it is wise to have a more care

[Pw_forum] Geometry optimization generates same coordinates

Hello, You have to increase the number of geometry optimization steps! 1 is definitely not enough. As you can see at the end PW says: The maximum number of steps has been reached. There are a few points I shall raise: * If I am right, your are using ultrasoft PP. Are you sure you need that larg

[Pw_forum] Geometry optimization generates same coordinates

Hi Julia, you have set "nstep = 1" which means that the code just performs one step of ionic relaxation. Thus, the output geometry is "the same"... Try increasing nstep. Regards Thomas On 01/31/2014 05:41 PM, jbobak wrote: > Hi, > > Thank you so much for the quick response. I believe the coor

[Pw_forum] problem in nscf cal

> > best regard > > Ehsan Targholi > graduate student of chemistry department of iust > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/549941f4/attachment.html

[Pw_forum] problem in nscf cal

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[Pw_forum] number of kpoints for lambda.x

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[Pw_forum] Getting value of mixing_beta

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[Pw_forum] number of kpoints for lambda.x

Hi! I'm trying to make lambda.x input, but I can't get proper number of kpoints using kpoints.x. Is there any other way to calculate kpoints for lambda.x? In electron phonon calculation I'm using 12 12 1 grid and get 43 q points and when I do kpoints.x for 12 12 1 I get 19 points. I'm having he

[Pw_forum] Xcrysden charge plot - reg.,

ysics* *Madurai Kamaraj University* *Mandurai, Tamil Nadu* *India* *__* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/9d7c1a36/attachment.html

[Pw_forum] Xcrysden charge plot - reg.,

On Fri, 2014-01-31 at 12:28 +0530, Muthu V wrote: > Dear QE'ians > > > i drawn charge density plot using .xsf (for charge density) file. i > have two questions regarding plotting with xcrysden > > > 1. xcrysden do well. but i want to display atom only at the > interested point in crystal no

[Pw_forum] Geometry optimization generates same coordinates

Hi Thomas, You're absolutely right. I thought I had set it for default (50), but that must have been since I ran that calculation. Thank you so much. Julia > Hi Julia, > > you have set "nstep = 1" which means that the code just performs one > step of ionic relaxation. > Thus, the output geometry

[Pw_forum] Geometry optimization generates same coordinates

On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote: > I am trying to do a geometry optimization of a molecule > sitting on the surface of graphene using Espresso 5.0.3. > The optimization seems to run correctly, it converges and > I get no errors, but the Final Coordinates it generates > are alwa

[Pw_forum] Geometry optimization generates same coordinates

Hi, Thank you so much for the quick response. I believe the coordinates are exactly the same. My output is copied below. It is long, but I'm still too new at this to know which parts are most important for you. Thank you again, Julia Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jan2014

[Pw_forum] Getting value of mixing_beta

without doing try and error calculation??? any response is greatly appreciated Ganjar Kurniawan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment.html -- next part

[Pw_forum] Geometry optimization generates same coordinates

Hello Julia, The outcome of your calculations could mean two possible things: 1. The atomic positions are in the best spatial locations you can get. As in they are already optimized. 2. The version 5.0.3 of Q.E is having a problem, so you might want to try other stable versions. Usually the lowe