[Pw_forum] Request for Pseudopotentials Si and H

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[Pw_forum] Calculation of spin polarisation from PWscf

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[Pw_forum] line crossing Valance bands (VB) & CB

On Thursday 06 August 2009 18:31, dev sharma wrote: > I have successfully calculated the band structure of my system. It is also > matching the results. But when I plot my band structure in ps format only > one line from conduction band and valance band is showing fluctuations. > Means one line ,

[Pw_forum] PAW pseudo-potential for Al and Ni

Dear pwscf users, Does anyone have generated the paw pseudo-potentials for Al and Ni with ld1 code? Would you share the ld1 input files? Thank you in advance for your helps. Best regards, Nguyen Thanh Cuong Phd student School of Materials Science Japan Advanced Institute of Science and Techno

[Pw_forum] matdyn error

On Friday 14 August 2009 07:55, Bipul Rakshit wrote: > I am doing Gamma point phonon analysis for LaMnO3, > after running matdyn.x i am getting the following, error. you calculated phonons at q=0 only, so all you can and should do is to run dynmat.x (not matdyn.x) to apply the acoustic sum rule

[Pw_forum] Request for Pseudopotentials Si and H

Hey SaptariBshi, You can find them in /pseudo directory under espresso, e.g. espresso-4.0.4/pseudo -Manoj Srivastava University of Florida Gainesville, FL On Fri, 14 Aug 2009, Shaptrishi Sharma wrote: > Hi Quantum espresso users, > > I need the following pseudopotential file for my simula

[Pw_forum] ban band number

help and guide me , what does at mean and what is the possible solution. ??? Thanks in advance Dev sharma, University of Delhi, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090814/633105b9

[Pw_forum] Trying to clarify the dipole correction (again!)

J. J. Ramsey wrote: > - Original Message > > >> From: Stefano de Gironcoli >> To: PWSCF Forum >> Sent: Thursday, August 13, 2009 11:59:14 AM >> Subject: Re: [Pw_forum] Trying to clarify the dipole correction (again!) >> >> Dear J.J. Ramsey >> >> at variance with what is defined i

[Pw_forum] scf

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/20090814/e9a7e156/attachment.htm

[Pw_forum] ban band number

grep -e "ban band" */*.f90returns the following: PP/epsilon.f90: IF ( REAL(nbnd, DP) <= nelec / 2.0_DP ) CALL errore('epsilon', 'ban band number', 1) I guess that this means you specified a too small value for nbnd. I also guess that "ban" is a mispelling for "bad" stefano dev sharma wr

[Pw_forum] matdyn error

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[Pw_forum] scf

dear Alvaro 0.003 Ry is about 50 meV ... a very small value, and 0.001 is even smaller. this will require almost and infinity of k-points in order to obtain converged results... and such a small value may make scf convergence very difficult (unless very many k-points are used) because fro

[Pw_forum] Calculation of spin polarisation from PWscf

of electrons, so is their any other probable reason? Can anybody help? Dimpy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090814/fab6c3db/attachment.htm

[Pw_forum] Frequency and zero point energy calculations

Dear Lihui Ou, oulihui666 wrote: > Dear all, > Recently, I have been performing calulation of frequency and zero > point energy of CO2 molecule. However, unfortunately, I have > obtained negative frequency. According to the manual, there are several >ibrav = 1, >

[Pw_forum] matdyn error

And to see the final frequencies after applying sum rule. > > Kindly guide me and suggest for the possible reason for this error. > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > -- next p

[Pw_forum] scf

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[Pw_forum] scf

Alvaro: > Hello I am doing a scf calculation system and uses degauss = 0.003 i.e. 40 mev > and needed change it paar 0001. i.e. 1.3 mev, very small indeed > With this new value, the calculation does not converge. What may be > happening? I can only imagine you are using Gaussian smearing fo