[Pw_forum] Restarting ph.x from a successful run

On Feb 27, 2007, at 16:37 , Paul M. Grant wrote: > Thanks, Paolo. (Of course, I meant "self-consistent"). Maybe > this ability could be a new "feature" in the next release of QE. not likely: in order to restart from a previous phonon calculation, one needs to save the Delta\psi's for all modes.

[Pw_forum] Re:Pw_forum digest, Vol 1 #1367 - 5 msgs

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[Pw_forum] Restarting ph.x from a successful run

On Feb 26, 2007, at 22:48 , Paul M. Grant wrote: > Is there a way to ?continue,? or ?restart,? (not recover!) a > previous successfully completed ph.x run? E.g, to set a more > aggressive tr2_ph convergence parameter than formerly employed, so > as to not have to repeat all previous self-con

[Pw_forum] relaxation and symmetry

On Feb 26, 2007, at 11:23 , Javad hashemifar wrote: > Does the relaxation procedure obeys the symmetry of the initial atomic > configuration? in principle, the relaxation should not break the initial symmetry > I mean during the relaxation process, forces acting on atoms could > move them in suc

[Pw_forum] error message when calculated the phonon freqency

Dear Paolo and Axel, Axel's remedy let me compile all *.x . And Paolo's remedy let phonon calculation can be done on IBM machine. Thank you very much. max --- Paolo Giannozzi ?? > > On Feb 26, 2007, at 11:19 , Paolo Giannozzi wrote: > > > LAPACK_LIB=../flib/lapack.a > > BLAS_LIB=-lessl > > s

[Pw_forum] error in q2r.out

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[Pw_forum] NVT dynamics

anyone on the list has experience with such things, it would be helpful. -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O) -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/2007022

[Pw_forum] Negative charge !

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-t

[Pw_forum] error in q2r.out

the total number of q-points you are processing is 58=2x29 . This does not look like a sensible number for a three-dimendional grid. As the code tries to suggest some q-point is probably missing in the list. hope this helps, stefano wangjunjie1981_0 wrote: > Dear All > I am calculating phonon spe

[Pw_forum] Restarting ph.x from a successful run

Thanks, Paolo. (Of course, I meant "self-consistent"). Maybe this ability could be a new "feature" in the next release of QE. Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w