[Pw_forum] phonon life time
Hi all, I am calculating phonon life time using D3 code.So i want to know that whether those life time are in reciprocal space or in real space. any help in this regard will be appreciated -- Best Tribhuwan *IISC With Regards Tribhuwan Pandey Research Scholar Indian Institute of Science, Bangalore, India * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120130/5e2e5544/attachment.htm
[Pw_forum] help regarding fqha.x
You can use the QHA module in QE, which gives you more detailed result. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-28 22:11:54,"bramha pandey" wrote: Good evening to all QE users I wanted to calculate the thermodynamical property of system using QE. i was trying to use fqha.x code which was giving only free energy at each temperature. but i require other properties of thermodynamic like cv, internal energy etc. how can i get other properties of thermodynamic using fqha.x. Thanks in advanced for your valuable comments. -- Thanks and Regards Bramha Prasad Pandey Assistant Professor (Electronics and Communication Engg) GLA Group of Institutions, Mathura. Ph. No. 08954143009 email id pandey.bramha at gmail.com bpglaitm at yahoo.co.in -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120130/2d585bfd/attachment.htm
[Pw_forum] multiple-manifold DFT+U on a single atom
Hi Deyu, I have recently implemented a capability in the code that allows for using Hubbard U on two orbital manifolds per atom (e.g. d and s states of transition metals). If you are interested I can send you the code. Regards Burak Himmetoglu Post-doctoral associate Department of Chemical Engineering and Materials Sciecne University of Minnesota, 421 Washington Av. SE Minneapolis, MN 55455 On Mon, Jan 30, 2012 at 10:25 AM, Deyu Lu wrote: > Dear all: > I'm interested in doing DFT+U calculation on a single atom with > multiple > manifolds, and I'm wondering whether the code is available in some > developmental stage. > To be more specific, I'm looking at small Ce clusters and want to > understand how linear > response U of Ce changes according to the local chemical environment, > e.g., valence state > and spin state, etc. If I use only Ce 4f, I found chi0 and chi matrices > don't obey sum rule, > and in some cases, an eigenmode of chi0 and chi can be clearly identified > corresponding to > a uniform potential perturbation with a small negative eigenvalue. This > means there is an exchange > of the induced charge density between the 4f manifold and the background. > By looking at PDOS, a non-negligible 4f-5d and 4f-6s hybridization are > found right at LUMO, > however, the hybridization with nearby O 2p seems to be weaker. In order > to eliminate this error > during the chi0 and chi inversion and > obtain more accurate estimate on U, it makes sense to me to add Ce 5d and > 6s. This modification > is not quite obvious in set_hubbard_l.f90 and tabd.f90, since these > subroutines assume one channel > per atom type. > > Best regards, > Deyu Lu > > > Deyu Lu > Assistant Physicist, Theory & Computation Group > the Center for Functional Nanomaterials > Rm 1002, Building 735, Brookhaven National Lab > Upton, NY, 11973 > webpage: http://www.bnl.gov/cfn/people/Deyu_Lu.asp > > > > > > ___ > 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/20120130/fe01925b/attachment.htm
[Pw_forum] exit status = 129
On Jan 30, 2012, at 13:07 , Asei Aefla wrote: > "Error condition encountered during test: exit status = 129" it means close to nothing: look into the output P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] query on e-ph tutorial
Dear Paolo, Sorry for sending my response to your personal email. I didn't see it before.Here is my question. I tried example 7 with the same parameters given. But the al.elph.in (with nq1=nq2=nq3=4) was terminated with the following message: Band Structure Calculation Davidson diagonalization with overlap %% from cdiaghg : error #19 diagonalization (ZHEGV*) failed %% stopping ... Is this because of the small mesh size (16x16x16)? Thanks Ajit
[Pw_forum] multiple-manifold DFT+U on a single atom
Dear all: I'm interested in doing DFT+U calculation on a single atom with multiple manifolds, and I'm wondering whether the code is available in some developmental stage. To be more specific, I'm looking at small Ce clusters and want to understand how linear response U of Ce changes according to the local chemical environment, e.g., valence state and spin state, etc. If I use only Ce 4f, I found chi0 and chi matrices don't obey sum rule, and in some cases, an eigenmode of chi0 and chi can be clearly identified corresponding to a uniform potential perturbation with a small negative eigenvalue. This means there is an exchange of the induced charge density between the 4f manifold and the background. By looking at PDOS, a non-negligible? 4f-5d and 4f-6s hybridization are found right at LUMO, however, the hybridization with nearby O 2p seems to be weaker. In order to eliminate this error during the chi0 and chi inversion and obtain more accurate estimate on U, it makes sense to me to add Ce 5d and 6s. This modification is not quite obvious in set_hubbard_l.f90 and tabd.f90, since these subroutines assume one channel per atom type. Best regards, Deyu Lu Deyu Lu Assistant Physicist, Theory & Computation Group the Center for Functional Nanomaterials Rm 1002, Building 735, Brookhaven National Lab Upton, NY, 11973 webpage: http://www.bnl.gov/cfn/people/Deyu_Lu.asp -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120130/09af526a/attachment.htm
[Pw_forum] exit status = 129
Dear QE users, I successfully performed a scf calculation on a bulk-alloy system or nonperiodic system. But sometimes I took following messages running phonon calculation. Could you help me about meaning of this exit code? "Error condition encountered during test: exit status = 129" Thank you in advance, Assei Aefla ITU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120130/34d0feef/attachment.htm
