[Pw_forum] error message: from set_irr: error # 1, one mode is zero

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[Pw_forum] Electronic thermal conductivity

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[Pw_forum] Ni and Pt: LDA relativistic potential

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[Pw_forum] Phonon weirdness with matdyn

First of all, thanks to Paolo and Eyvaz for their answers. On Wed, 24 Jun 2009 21:46:05 +0200 Paolo Giannozzi wrote: > oops, I guess you are another victim of an ill-conceived change > I introduced without a careful testing. From file Doc/BUGS > (recently renamed Doc/release-notes): The results

[Pw_forum] error message: from set_irr: error # 1, one mode is zero

even better: please go to www.qe-forge.org and file a bug report P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] error message: from set_irr: error # 1, one mode is zero

xwzhang wrote: > When I am trying to do a series phonon calculations of fcc-Fe, > at some of the lattice parameters, there is an error message > from set_irr: error # 1 > one mode is zero please provide a test job P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] smaller band gaps

Thank you Prof. nicola, Lorenzo and Paolo. I got the point. Naol (Tamene) On 6/24/09, pw_forum-request at pwscf.org wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/ma

[Pw_forum] energy origin in espresso

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[Pw_forum] Problem in compilation

In data 25 giugno 2009 alle ore 11:10:33, Paolo Giannozzi ha scritto: > "./configure F90=gfortran", or, better, install > a mpif90 compiler that uses ifort When you compile openmpi it will use gfortran and gcc as default, even if it finds other compilers. In order to have it use the intel com

[Pw_forum] Electronic thermal conductivity (ElecTC)

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[Pw_forum] Problem in compilation

Padmaja Patnaik wrote: > Can anybody please advise? you have a mismatch between parallel (mpif90) and serial (gfortran) compiler. This is something "configure" warns you about. Use "./configure F90=gfortran", or, better, install a mpif90 compiler that uses ifort P. -- Paolo Giannozzi, Democrito

[Pw_forum] Problem in compilation

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[Pw_forum] energy origin in espresso

On Jun 25, 2009, at 7:59 , ambavale sagar wrote: > I have heard that if energy origin is arbitrary (e.g. in siesta code) in all codes asuming periodic boundary conditions > then one have to use a common reference to compare > the levels of different calculations. For this purpose one > can use

[Pw_forum] CVS

On Jun 24, 2009, at 22:57 , J. J. Ramsey wrote: >> but each time this error was appeared "connection timed out". what >> is the reason > > Actually, while I sent my last e-mail CVS finally gave me the > "Connection timed out," so I can at least confirm that it's not > just you who has a problem.

[Pw_forum] Electronic thermal conductivity

Dear Tapas, indeed - one generally calculates the electronic electrical conductivity, and then just used the Wiedemann-Franz law to estimate the electronic thermal conductivity. For the electrical conductivity, I'd be fairly impressed by Huang if he had managed to do that from el-ph calculatio

[Pw_forum] energy origin in espresso

Paolo Giannozzi wrote: >> then one have to use a common reference to compare >> the levels of different calculations. For this purpose one >> can use e.g. take a hydrogen molecule 10 ? away from >> the slab or molecule, whose bonding orbital can be taken >> as reference. > > yes, this is a simple

[Pw_forum] Constrained U calculations

Dear all, I want to calculate ab initio, the Hubbard U, used in the LSDA+U calculations. The linear response method mentioned in the Cococcioni et al.'s paper seems to be a non-standard method for QE. I mean specially the application of localized perturbation (Delta V) needs some thing to be d

[Pw_forum] CVS

The same problem happens in my IBM sp5 machines. Then I ask my system administrative, to check the proper installation of CVS in sp5 machines. On 6/25/09, Mehrnaz Anvari wrote: > Hi > I follow developer manual for updating Q_E CVS but I wasn't successfull. I > did below steps > setenv CVS_RSH ssh

[Pw_forum] CVS

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