[Pw_forum] electron-phonon coupling

Dear all I would like to know whether the out put file which is produced after electron-phonon coupling calculation with following format elph.1.1.xml is electron-phonon matrix element or not. Thanks in advance, P.Ayria Tohoku University Japan ___

Re: [Pw_forum] Negative density of states

when using the smearing technique to compute the density of state you are broadening each energy level with an approximate delta function. This can be a gaussian, the derivative of the fermi-dirac function or a gaussian multiplied by a polynomial. In the first two cases the approximate delta

[Pw_forum] Negative density of states

Dear users, I have been using PWscf/Quantum Espresso for a couple months now, so although I'm familiar with the input/output formats and the parameters for calculations, I'm pretty oblivious to the inner workings of the program. I'm attempting to calculate the (local) density of states for

Re: [Pw_forum] Input_keyword_Explanation[Basic]

Dear Abir Shadman Please read input file description => http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html ​Best Regards​ 2015-08-10 19:55 GMT+03:00 Abir Shadman : > Dear all, > > I am a new user. I have gathered enough information from this forum to >

[Pw_forum] Input_keyword_Explanation[Basic]

Dear all, I am a new user. I have gathered enough information from this forum to write some codes. However i don't understand some keywords quite well. Since i am from electrical background, i need to calculate band structure properly because my goal is to find effective mass accurately which i

[Pw_forum] Fwd: Msd

Dear family Does anybody know how QE computes mean square displacements? By means of the below formula? Kind regards Ashkan Shekaari -- Forwarded message -- From: "ashkan shekaari" Date: Aug 10, 2015 8:08 PM Subject: Msd To: "Andrea Dal Corso"

Re: [Pw_forum] Fwd: Final iteration often crashes after structure optimization

Lowering ecutrho makes things worse not better. But I understand the problem better. It is a problem with load balancing. This problem only arises when R & G space division>1 . With R & G space division=1 it never crashes in this way. However, the performance with R & G space division=4 is

[Pw_forum] Langevin dynamics

Dear Sir/ Madam, I am using quantum espresso (version:5.1.2) for doing Langevin dynamics on Ethene molecules were kept top and bottom of silver oxide surface (total atoms: 37) running on Red Hat machine with serial and parallel process. In the output file, the coordinates of some of the atoms

[Pw_forum] Fwd: Final iteration often crashes after structure optimization

Dear Ronald, Strange behavior, it happens here (ggen.f90) : IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm) I am not QE developer, but firstly I suggest to lower ecutrho to 280 Ry and see!!! Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of

Re: [Pw_forum] Band structure calculation using Quantum ESPRESSO

On Aug 9, 2015 11:57 PM, "sapna bondwal" wrote: > > Dear all, > > I want to know the steps involved in the band structure calculation of small molecule, say SiH4 using QE. What are are the concerned executables? In which order they must be used to get a clear picture

[Pw_forum] electron-phonon matrix element

Dear all I would like to know whether the out put file with following format elph.1.1.xml is electron-phonon matrix element or not. Thanks in advance, P.Ayria Tohoku University Japan ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Calculation of Physical quantity using pw.x executable.

Dear Sapna, Easy answer: have a look at the numerous examples given in the QE distribution. Run the examples, learn the logic of the keywords. Best regards Pascal Le 10 août 2015 à 07:49, sapna bondwal a écrit : > > Dear all, > > I want someone to give me the

[Pw_forum] A problem of parallel excuting pwcond.x

Dear all I want to follow the example of the following page titled with " Monatomic Ni wire with a spin reversal" http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html However, I found I could run the example correctly by using only 8 cores. If using 16, 32 and 64 cores, the code

Re: [Pw_forum] Band structure calculation using Quantum ESPRESSO

Hi, Please go through the following links to know about band gap calculations in quantum espresso: http://hawk.fisica.uminho.pt/ricardo-ribeiro/QEnotes.html http://web.stanford.edu/group/evanreed/teaching/331/homeworks/Homework_6/tutorial_pwscf_ex.pdf