[Pw_forum] calculation of lattice parameters[ i.e. 'a' and 'c/a' ratio] for HCP metals say Mg.

> Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering

[Pw_forum] Nscf and scf

Dear Stefano, For scf calculation I see the avg number of iterations varies from 3 to 4 per scf step, and there are total 22 scf steps. For nscf one, it is about 59.6. Thanks, Trinh On 9/6/10 8:05 AM, "Stefano de Gironcoli" wrote: > how many iterations does the iterative diagonalization

[Pw_forum] deadline extension

Dear QE users, the dealine for subscribing to the Hands on Workshop NANOEXCITE2010 has been extended to Septembre the 13th. Please visit the workshop webpage at http://www.democritos.it/nanoexcite2010/ . bests Layla -- Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International

[Pw_forum] A problem with pwcond.x

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[Pw_forum] calculation of lattice parameters[ i.e. 'a' and 'c/a' ratio] for HCP metals say Mg.

Dear all, Can someone tell me the correct methodology to start with lattice parameters estimation for HCP metals. I shall tell what I did for my earlier simulations involving Magnesium. First, I fixed the ecut value and then used the same ecut value to fix the ecutrho value. Then usi

[Pw_forum] A problem with pwcond.x

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[Pw_forum] How to choose the energy0 value while doing a Ballistic conductance using the code pwcond.x

On 09/07/2010 11:52 PM, Manoj Srivastava wrote: > Hello, > I just wanted to stress the fact that when you use energy0=0, your > calculation is being done at Fermi energy. You can look up the > code in do_cond.f90 for more details. nenergy is number of energy steps, > denergy is energy of each ste

[Pw_forum] A problem with pwcond.x

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[Pw_forum] DOS problem

Dear Mohen Modarresi, If you want to determine the parameters (hopping integrals and onsite elements) of a tight-binding model you should rather try to fit the ab-initio band structure than the total dos since there is much more information in the E(k) relation. cyrille --

[Pw_forum] DOS problem

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