[Pw_forum] New QE paper

A new paper documenting recent advances in Quantum ESPRESSO is available on-line: J. Phys: Condens. Matter 29, 465901 (2017) http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/meta (please ignore the incorrect spelling of "ESPRESSO"!) Also available as Psi-k Highlight:

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

In the 6.2 version, it is possible to use the "spin-balanced" approach, setting the -D__SPIN_BALANCED precompilation flag at compile time. This allows to compute the stress. Some explanation by Per Hyldgaard: "There is an Occam's razor argument for keeping the full spin vdW-DF formulation (from

Re: [Pw_forum] Quantum ESPRESSO v.6.2

Thank you Paolo, for this good news. No news yet for DFPT+U? A long delay, indeed! On Tue, Oct 24, 2017 at 8:16 PM, Paolo Giannozzi wrote: > Quantum ESPRESSO v.6.2 is available for download on qe-forge.org. A list > of main differences with respect to the previous version

[Pw_forum] Quantum ESPRESSO v.6.2

Quantum ESPRESSO v.6.2 is available for download on qe-forge.org. A list of main differences with respect to the previous version is attached. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216,

Re: [Pw_forum] How to use vdW-df in QE?

Dear Paolo/Karim, Thank you very much for your prompt response. Actually, you missed the first part of my question. Can we use PBE pps by just changing the input_dft? Of course, the generate_vdw_kernel_table should be present. We use VDW-DF-SIESTA and M06 etc in Gaussian and sometimes we also use

[Pw_forum] Exfoliation Energy

Dear Giuseppe, Thanks for your reply. The pseudopotential worked perfectly. Dear all, How do I calculate exfoliation energy for MoS2 by comparing bulk energy with the energy of single layers and surface slabs using QE. Best Regards, Ibrahim Yahaya Muhammad Department of Theoretical and Applied

Re: [Pw_forum] How to use vdW-df in QE?

On Tue, Oct 24, 2017 at 3:38 PM, Saif Ullah wrote: > I'm interested in using vdW-df in QE. My simple question is: Can we use > PBE PPs by just changing the input_dft parameter from pbe to vdW-DF etc, > just like we do in VASP? Or we need to generate a vdW-DF PPs the way

Re: [Pw_forum] How to use vdW-df in QE?

Hi Saif; to the extend of my limited experience; yes, you can use by changing the input_dft and ofcourse generating the vdW kernel using generate_vdW_kernel_table.x before you start your calculation.. input_dft: will override the functional definition in your input PPs... note: wait also for

[Pw_forum] How to use vdW-df in QE?

Dear QE users, I'm interested in using vdW-df in QE. My simple question is: Can we use PBE PPs by just changing the input_dft parameter from pbe to vdW-DF etc, just like we do in VASP? Or we need to generate a vdW-DF PPs the way we generate for use in SIESTA? Or we need to use revPBE pps? Can

Re: [Pw_forum] how to model the effect of pressure on atomic volumes of Mg and Ti

Dear Ali > My question is in general, is QE able to help us with such modeling at all? Short answer: yes, it is > They did nice modeling using a method called DFT. I am not familair with > this kind of simulations at all. Strong recommendation: do not start with complex simulations such as

Re: [Pw_forum] rVV10 Functional

Dear Ibrahim > Is this pseudopotential correct? Yes, it is. Long-range correlation is negligible in atomic calculations such as those used to generate a pseudopotential. However, remember to test it on simple and well-known systems before usage... Best Giuseppe Quoting Ibrahim Yahaya

Re: [Pw_forum] Error optmizing doped graphene

First, I optimized the structure using LCAO code (ATK) on my local machine. Then I submitted the same for optimization on HPC. It worked fine. HPC shown No error. On Tue, Oct 24, 2017 at 4:09 PM, Paolo Giannozzi wrote: > It might also be a problem of tiny numerical

[Pw_forum] rVV10 Functional

Dear all, I want to run scf calculation for MoS2 using rVV10 vdw functional. For the pseudopotential I want an ultrasoft pseudo that contain rvv10 functional. I used pslibrary.1.0.0 to generate the pseudo and if I used "sla+pw+rw86+pbc+vv10" = rVV10 according to Modules/funct.f90 of QE6.1, I

Re: [Pw_forum] Error optmizing doped graphene

It might also be a problem of tiny numerical differences, due to different parallelization/compiler/libraries/phases of the moon, leading the code to different execution patterns. It has always been hard to pinpoint the origin of those errors. Paolo On Tue, Oct 24, 2017 at 10:45 AM, Giuseppe

[Pw_forum] how to model the effect of pressure on atomic volumes of Mg and Ti

Hello all, Dear Giuseppe and Lorenzo, Thanks for your prompt feedback, I appreciate it. This is Ali, PhD from University of Waterloo, Canada. We are working on development of Mg and Ti alloying. This system is almost immiscible in equilibrium condition, so we want to use pressure to facilitate

Re: [Pw_forum] question

On 24/10/17 10:55, Giuseppe Mattioli wrote: > Yes, you can perform calculations at variable pressure, look at this > example in the QE distribution > I would add that including temperature-dependent volume treatment by quasi-harmonic approximation or better is probably necessary to have

Re: [Pw_forum] Error optmizing doped graphene

yes... I will. Thank you very much for your support Dr. Giuseppe. On Tue, Oct 24, 2017 at 2:15 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Bhushan > > > The calculation has successfully completed on my local server without any > > error. > > On mine too. > > It is

Re: [Pw_forum] question

Dear Ali "question" is not exactly a suitable subject for a thread in this forum. Please provide a meaningful subject and sign the post with complete name and scientific affiliation. Yes, you can perform calculations at variable pressure, look at this example in the QE distribution

Re: [Pw_forum] Error optmizing doped graphene

Dear Bhushan > The calculation has successfully completed on my local server without any > error. On mine too. It is likely an issue arising from a compiler or a library error, and it is of course *very difficult* to correct, because we have no access to your hpc facility and such kind of

[Pw_forum] Advt: Postdoc position in the area of Computational Heterogeneous Catalysis

There is an opening for a Post-doc position in the group of Dr. Prasenjit Ghosh at IISER Pune, India in the area of Computational Heterogeneous Catalysis. Initially the position is for a period of one year and might be extended by two more years. The details of the advertisement is given in the

Re: [Pw_forum] Lanczos in Phonons to test the dynamical stability

Dear Lorenzo, Maybe I misunderstand your answer because I misunderstand what is done during the long computationnal time steps of matdyn that begin with plotting "representation #i" in the ph.out file. Corrige me if I'am wrong, the goal of the step "convergeance for one representation" is to

[Pw_forum] question

Hi I'm new to QE. I have a question and I'd be grateful if someone could help. I'd like to work on development of Mg-Ti alloy. They are almost immiscible in each other, so we want to apply pressure to reduce their atomic volume difference, and facilitate the alloying. Can QE help us with

Re: [Pw_forum] Error optmizing doped graphene

Dear Dr.Giuseppe and Dr. Lorenzo, The calculation has successfully completed on my local server without any error. However, I am not yet sure why I am getting the error on Supercomputer, and how to get rid of it. Thank you. On Mon, Oct 23, 2017 at 9:54 PM, B S Bhushan