Re: [QE-users] QE6.8 installation failure on Mac Big Sur

In fact, I had to change both config.guess and config.sub cp install/config.guess external/devxlib/config/config.guess cp install/config.sub external/devxlib/config/config.sub That was for version 7.0. Please, update it for version 7.1 Cheers Eduardo Menendez Proupin

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

, a stressed crystal should also have phonons with real frequencies, but the stress could induce a phase transition to a structure with a larger unit cell. Good luck! Eduardo Menendez Proupin -- > > > -- Forwarded message -- > From: Anup

Re: [QE-users] Forces are oscillating for P

Bhamu, Set the input parameters trust_radius_min and trust_radius_ini to values smaller than default. If this does not solve the problem, increase ecutrho. Eduardo Menendez Proupin -- I assume that you know enough never to evaluate a polynomial this way: p=c(0

[QE-users] restart with larger nqx1, nqx2,nqx3

ow go back to refine exchange calculation". However, in this process, one loses the wfn read from file. Is it possible to disable the initial GGA calculation with some keyword? Can it be added to a wish list ? Best regards, Eduardo Menendez Proupin -

Re: [QE-users] how to obtain random initial velocities with CP

the documentation statement: 'ATOMIC_VELOCITIES' BEWARE: works only if restart_mode='from_scratch', tested only with electrons_dynamics='cg' I guess one cannot use 'sd' or 'cp', unless it admits restart_mode='restart', otherwise the wfc would be random. Am I missing something? Best regards, Eduardo

Re: [QE-users] Consequence of incorrect setup of electron configuration.

, for supercell A you need to duplicate the number of k-points, therefore you end with the same number of occupied energy levels and the same energies, just distributed in a different fashion. Best regards Eduardo Menendez www.gnm.cl/emenendez ___ users mailing

[QE-users] how to obtain random initial velocities with CP

? ), which got the wfc from a PWSCF self-consistent run. Thanks, Eduardo Menendez Proupin University of Chile www.gnm.cl/emenendez ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] how to set the electron thermostat fnosee in CP molecular dynamics

ose to every phonon band, e.g., fnosep=90.0 30.0 10.0 3.0 Thanks a lot, Eduardo Menendez Proupin University of Chile www.gnm.cl/emenendez ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[Pw_forum] how to set the initial magnetization in non-collinear calculations

-axis. For noncollinear calculations only. Eduardo Menendez Proupin University of Chile ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Shall we calculate some of the parameters by USPP and some other properties by norm conserving PP for same compound?

Dear Sudha, One expects that all the pseudopotentials lead to the same electronic structure that an all-electron calculation. Small numerical differences are expected. This page is useful https://molmod.ugent.be/deltacodesdft for better understanding You should test that the density of states or

Re: [Pw_forum] If one atom is heavy, another is lighter, what type of pseudo potentials should be used ?

in the psp of light atoms should be very small. Is there any article explaing the theory of spin-orbit coupled pseudopotential calculations and/or pseudopotential generation? Best regards, Eduardo Menendez Proupin University of Chile -- Mensaje reenviado -- From: Sitangshu

[Pw_forum] integrated real space q too different from target q

2 0 0 3 0.17542597 0.17540267 ... Should I worry about it? I don not find significant differences in the total energy and the forces seting tqr=.false. , but also not on CPU time. Thank you Eduardo Menendez Proupin ___ Pw_forum mailing list

Re: [Pw_forum] error in compilation of WEST

Thank you Paolo and Jose. The advise from Marco Govoni is to use QE version 6.1. I was able to compile WEST within QE 6.1. Eduardo Menendez Proupin ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] error in compilation of WEST

] ... and a lot of subsequent errors. I had no problem making pwall, cp, gwl Thank you , Eduardo Menendez Proupin ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] How to create Vacuum

I think the answer to how to create vacuum is in the example ESM_example. Let me present a related question. How much can we reduce the width of vacuum in the unit cell when using esm_bc='bc1'? Eduardo Menendez Proupin ___ Pw_forum mailing list

Re: [Pw_forum] carrier lifetime, diffusion length, mobility (HASSAN AHMOUM)

is mainly a matter of eletron-phonon interactions and electron-defect interaction, and electron-hole recombination. All of them could be done with the help of Quantum ESPRESSO, using auxiliary codes, but I do not know any implementation to do it. I hope someone hast and cat share it. Eduardo

[Pw_forum] ERROR dexx is negative

) 8.715251232 -0.117166372 0.009537918 4.176749004 7.610265512 0.021528301 -4.197014982 -2.449751262 7.253510960 ATOMIC_POSITIONS (crystal) C0.054060349 0.579361243 0.784068065 . K_POINTS automatic 3 3 3 0 0 0 So, what can I do? Thanks, Eduardo Menendez Proupin

Re: [Pw_forum] FFTXlib compilation error (Azadi, Sam)

/compilers_and_libraries_2016.0.109/linux/daal/include -I/apps/intel/2016/mkl/include -I/apps/fftw/3.2.2/include Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez I'm trying to compile Espresso-5.4.0 on same machines where previous

[Pw_forum] repeated k-points in a phonon calculation

), wk = 0.000 Thank you Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] why does band calculation takes too long

0.5000 0.5000 Cd 0. 0. 0. Cd 0.2500 0.2500 0. …. K_POINTS crystal_b 3 0.500 0.500 0.500 17 0.000 0.000 0.000 10 0.500 0.000 0.000 1 Thank you. Eduardo Menendez Prou

Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

cies only, but LO > frequencies are used instead since you specified a direction for q=>0. > > Paolo > > On Mon, Jan 11, 2016 at 8:10 PM, Eduardo Menendez <earie...@gmail.com> > wrote: > >> Hi, >> >> I am computing the dielectric funciton of a cubic mate

[Pw_forum] non-cubic dielectric tensor in a cubic crystal.

that screens a static constant electric field ? Thank you, Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez “No cometerás actos impuros ni publicarás en revistas open-acces

[Pw_forum] a few frequencies in PHONON calculation

I have one doubt about the PHONON code. Is it possible to compute just a few phonon frequencies using the PHONON keywords last_irr, ldiag ? For example, using last_irr = 10, ldiag=.true.,, may one find the frequencies of just the first irreducible representations ? Thank you, Eduardo Menend

[Pw_forum] a few frequencies in PHONON calculation

Hi, I have one doubt about the PHONON code. Is it possible to compute just a few phonon frequencies using the PHONON keywords last_irr, ldiag ? For example, using last_irr = 10, ldiag=.true.,, may one find the frequencies of just the first irreducible representations ? Thank you, Eduardo

Re: [Pw_forum] Raman and IR spectra

shell configuration , i.e., the HOMO is partiallly occupied, then it may not be possible to calculate IR and Raman with QE. However, if this were the case, the cluster would probably undergone a distortion (Jahn Teller effect) and will open a gap. Eduardo Menendez Proupin Departamento de Fisica

[Pw_forum] SATA vs SAS

. Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez ?Science may be described as the art of systematic oversimplification.? Karl Popper -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] SATA vs SAS

Hi, Is it critical to use SAS disks (compared to SATA) for good performance of Quantum ESPRESSO? Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez -- next part -- An HTML attachment was scrubbed

[Pw_forum] k-points for optical properties

at I know. If however the goal is to obtain correct van Hove >singularities, with tetrahedra you should obtain them. Best regards, Eduardo Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez ?Science may be described

[Pw_forum] k-points for optical properties

Hi, Is there any available tool or method to generate non-uniform k-point grids (and weights) useful to sample the van-Hove singularities in the DOS or the joint DOS for calculations of dielectric function? Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de

[Pw_forum] QE on Xeon Phi

uld be best off with intel. Also you are likely to >get the best price/performance ratio with CPUs that have less than the maximum >number of cpu cores and a higher clock instead. Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/

[Pw_forum] QE on Xeon Phi

I feel rather conservative :-( . If not warmed by enthusiastic praise of coprocessors, or GPU, I will keep looking for as many CPU cores as possible. Cheers, Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez ?Science