[Pw_forum] Dipole correction of PW
Dear Everyone: After searching a lot on the dipole correction of PW and reading the corresponding literature, I still have some confusions about the dipole correction. Could anyone answer me? It seems basically we need the following keywords: tefield=.true. dipfield=.true. edir= emaxpos= eopreg= eamp= I don't understand the keyword of eamp. The default one is 0.001. However, if we just need the dipole correction without adding any additional external electric filed, the eamp should be set to 0. Is it correct? Or the eamp should be set to an electric filed just compensating the dipole field? If we use the default value of 0.001, does it mean we add both the dipole correction and an external electric field? Anyone has any idea on how to set this value? Thank you very much. Fenggong
[Pw_forum] confusion in ev.x
Dear users I am quite confused by the naming used in ev.x after going through ev.f90 i conclude that Birch function used in this program is P(V) equation and for istate=1 i.e birch 1st order is actually a 3rd order Birch-Murnaghan equation of state as mentiontioed in WIKIPEDIA page http://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state Please correct me if i m wrong. Karandeep Research Scholar Physics Department, IIT, Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120821/87f55ced/attachment.htm
[Pw_forum] question about spinors
Dear all,
I try to understand the format of the wavefunction in case of spin-polarization
(nspin=4, spinorb=.true. (or something similar)) without digging into code
(what may take some longer time). First of all I print the wavefunction in the
ascii format (text) using the post-processing utilities, that is the
coefficients c_ig in expansion: psi_i = sum_over_g {c_ig * exp(u*g*r)}
(assuming Gamma-point case, so k=0). So when i compute overlap of 2 orbitals
it is delta_ij (Kronecker) (almost) for non-spin polarized case
or with spin-polarized case but without spin-orbit. However, in spin-orbit case
i have something like: = 1, = 0, = 1,
etc. Also the eigenvalues of the even orbitals look the same as those of odd
orbitals (e.g. e_1 = e2, e3 = e4, etc.)
So my question is what are the even wavefunctions, why their overlap is not 1,
but is 0 while for odd orbitals the normal expectation of overlap being close
to 1 is satisfied? More specifically, what is the interpretation of the output
wavefunctions (bands) in such calculations? I tried to look tutorial and
presentations about spin-orbit coupling calculations in QE. They say about
spinors, but what is what in the output and how the (ortho)normalization is
expressed in term of the outputs?
Thank you,
Alexey
--
Dr. Alexey V. Akimov
Postdoctoral Research Associate
Department of Chemistry
University of Rochester
aakimov at z.rochester.edu
[Pw_forum] GPU-accelerated PWscf Test Drive (provided by NVIDIA and partners) opens today
Dear Quantum ESPRESSO users and developers, following my previous email, here the link where you can access the test drive: http://www.nvidia.com/object/gpu-test-drive.html?cid=gputestdrive Enjoy. F. On Aug 21, 2012, at 1:02 PM, Filippo Spiga wrote: > Dear Quantum ESPRESSO users and developers, > > I want to advertise and share with you an NVIDIA initiative called "GPU Test > Drive". NVIDIA along with Amazon and 21 other providers is offering FREE and > exclusive test-drive to experience running your computational chemistry > simulations faster with GPUs in dedicated small HPC systems and/or in cloud > environments. The latest GPU-accelerated applications are pre-loaded so you > don?t need setup any hardware or software. Simply log on and run apps as > usual, NO GPU PROGRAMMING EXPERIENCE IS REQUIRED. NVIDIA (and eventually me > if necessary) will provide support do get you in and run. > > *** GPU-accelerated PWscf v5.0 is available starting from today! *** > > That's really a great and unique opportunity for each one of you want to > try/evaluate/benchmark the GPU accelerated code BUT does not have a machine > equipped with GPU (M2070/M2090 GPUs designed for high performance scientific > calculations). NVIDIA is going to work with its commercial partners in order > to have always available the latest version of the GPU code. The service will > provide the environment for both serial and parallel calculations (in this > case, up to 4 nodes dual-socket and 8 GPUs in total). > > If you are interested, you only need to fill the form and wait NVIDIA to > contact you in order to setup an access. Feel free to spread the news to any > potential interested user that you know. > > Once again (I like to stress that), this is COMPLETELY FREE OF CHARGE > initiative. -- Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate CADMOS - Chair of Numerical Algorithms and HPC (ANCHP) ?cole Polytechnique F?d?rale de Lausanne (EPFL) http://anchp.epfl.ch ~ http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120821/ff60e26a/attachment.htm
[Pw_forum] GPU-accelerated PWscf Test Drive (provided by NVIDIA and partners) opens today
Dear Quantum ESPRESSO users and developers, I want to advertise and share with you an NVIDIA initiative called "GPU Test Drive". NVIDIA along with Amazon and 21 other providers is offering FREE and exclusive test-drive to experience running your computational chemistry simulations faster with GPUs in dedicated small HPC systems and/or in cloud environments. The latest GPU-accelerated applications are pre-loaded so you don?t need setup any hardware or software. Simply log on and run apps as usual, NO GPU PROGRAMMING EXPERIENCE IS REQUIRED. NVIDIA (and eventually me if necessary) will provide support do get you in and run. *** GPU-accelerated PWscf v5.0 is available starting from today! *** That's really a great and unique opportunity for each one of you want to try/evaluate/benchmark the GPU accelerated code BUT does not have a machine equipped with GPU (M2070/M2090 GPUs designed for high performance scientific calculations). NVIDIA is going to work with its commercial partners in order to have always available the latest version of the GPU code. The service will provide the environment for both serial and parallel calculations (in this case, up to 4 nodes dual-socket and 8 GPUs in total). If you are interested, you only need to fill the form and wait NVIDIA to contact you in order to setup an access. Feel free to spread the news to any potential interested user that you know. Once again (I like to stress that), this is COMPLETELY FREE OF CHARGE initiative. Regards, Filippo -- Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate CADMOS - Chair of Numerical Algorithms and HPC (ANCHP) ?cole Polytechnique F?d?rale de Lausanne (EPFL) http://anchp.epfl.ch ~ http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120821/119e03ef/attachment.htm
[Pw_forum] QE 5.0 Release Confusion
I'm attempting to install and configure QE 5.0xxx. Unlike in the past, this recent release is segmented into separate packages, e.g., QE(PW, PlotPhon, etc.), PHonon, PWcond, etc., each with its separate examples and basic codes. I can manage the "raw" QE-PW package OK, but how do I configure and run all the rest? E.g., "makes" and "make.sys" for phonons? Oh.BTW.there's a problem with the build of the NEB package. gzip: ../archive/neb-5.0.1.tar.gz: not in gzip format tar: This does not look like a tar archive tar: Exiting with failure status due to previous errors make[1]: *** [uncompress-neb] Error 2 make[1]: Leaving directory `/home/pmpgrant/Desktop/espresso-5.0.1/install' make: *** [neb] Error 2 Paul Grant, W2AGZ Technologies IBM Research Staff Member Emeritus Staff Associate, JPL/NASA/CalTech -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120821/05b1c4ea/attachment.htm
