[Pw_forum] dipole moment of thin polar films

mical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100521/bf3d441a/attachment.htm

[Pw_forum] dipole moment of thin polar films

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[Pw_forum] dipole moment of thin polar films

mohnish pandey wrote: > I want to calculate the dipole moment of some thin polar films. for a thin polar film, you can try to make a planar average of the charge density (code average.x, doc in the header of PP/average.f90) and then calculate the dipole by integrating along z. P -- Paolo

[Pw_forum] dipole moment of thin polar films

mohnish pandey wrote: > Dear users, > I want to calculate the dipole moment of some thin > polar films. Does QE has any module for doing the same? You should read this archives that's related to turning on dipole correction.

[Pw_forum] Supercells

Bertrand SITAMTZE wrote: > Dear all, > > I wanted to built a supercell for my system in QE. I went through the > forum and saw some procedures. I followed this: > > 1. Upload the unit cell in XcrySDen, display the asymmetric unit, > modify the number of unit drawn to fit the shape of the desired

[Pw_forum] Question about plotting DOS

kajal jindal wrote: > Hi, > > I am working on 3*3*3 supercell of ZnO...and I am replacing two Zn > atoms by 2 Co atoms in it...Using the input file projwfc.x, I have > calculated the projected DOS.. > Firstly I want to know, what is clearly the difference between PDOS > and LDOS.??? See in:

[Pw_forum] dipole moment of thin film

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[Pw_forum] Question about plotting DOS

for the whole system Thanks in advance, sincerely, Miss Kajal (UTA)(University of Delhi) Junior Research Fellow -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100521/e3e86390/attachment.htm

[Pw_forum] negative frequency

p me. Thanks in advance. P. S. Ghosh B.A.R.C. INDIA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100521/2ff212cf/attachment.htm

[Pw_forum] pseudo

Dear all, Does anyone have a PZ LDA ultrasoft pseudo potential for Strontium ? Thanking you all, Suza W PhD RRI, Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100521/4bc49398/attachment.htm

[Pw_forum] input graphene

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[Pw_forum] input graphene

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[Pw_forum] negative frequency

If a negative (i.e. imaginary ) frequency is present at a non-zero q point this means that the system is unstable w.r.t a displacement at that q vector and therefore the unit cell for the (static) equilibrium geometry should actually be larger than the one you have chosen and should such that

[Pw_forum] negative frequency

Dear Partha Sarathi, I am not an expert on phonon calculation and I am also not familiar with your system; however, an imaginary (negative) phonon mode at a non zero q-vector usually indicates that the cell parameters (crystal lattice vectors) which your determined, does not correspond to the

[Pw_forum] input graphene

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[Pw_forum] thank you for your contributions to Wyckoff builder

Dear users, Thank you very much for contributing to the improvement of QE/MOKA. Bug caught in base centered cells!! bests Layla and Riccardo - Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International School for Advanced Studies (ISAS-SISSA) via Beirut

[Pw_forum] Supercells

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[Pw_forum] negative frequency

Dear Ghosh, If I've read the paper correctly, the paper you are looking at is entirely computational, not experimental, so basically you are trying to decide if pseudopotentials used in that paper and in your calculation are going to give the same result. You're not comparing with

[Pw_forum] negative frequency

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