[Pw_forum] [Re:] charging a metal ion in front of insulating plane

Sorry for the prematurely sent email just before; to follow up: I can see that the Fe magnetic moment changes quite a lot but the charge does not. Is there any "trick" to force the charge to reside more on Fe? I read that constraint DFT would allow this but is not available currently in QE (I am

[Pw_forum] charging a metal ion in front of insulating plane

Dear all, I am struggling to charge a metal ion in front of an insulating MgO plane; I build an inversion symmetric 5-layer MgO plane and place an ion 2 A away from it. The relaxation of the system gives ~1.7 A for the neutral and 2.1 A for the (tot_charge=-1) charged ion. When looking at the

Re: [Pw_forum] Pseudopotential for indium

Dear Nicola, Yes, indium is metallic. The parameters I use to treat it are: occupations= 'smearing', smearing = 'cold', degauss= 0.02, There are 13 valence electrons in indium and 34 Kohn-Sham states. I have checked the band occupations for all the k-points; at least

Re: [Pw_forum] Getting force acting on each atom pw.x

At line 855 of PW/src/electrons.f90 you find this suggestion: ! ! ... uncomment the following line if you wish to monitor the evolution ! ... of the force calculation during self-consistency ! !CALL forces() Paolo On Thu, Dec 7, 2017 at 4:44 PM, Dan Gil

Re: [Pw_forum] Getting force acting on each atom pw.x

Dear Dan Please sign the posts with name and affiliation. Yes, they are generally printed out at the end of scf steps in calculations='relax'. Forces acting on atoms (cartesian axes, Ry/au): atom1 type 1 force = 0.0.0. atom2

[Pw_forum] Getting force acting on each atom pw.x

Hi, Using pw.x, is it possible to get the force acting on each atom at the end of each SCF loop or after normal termination of the program caused by the max_seconds option? Best Regards, Dan ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Pseudopotential for indium

Yes, using pseudopotentials from the SSSP, I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints. Did you notice that c/a ratio is nearly constant? On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet wrote: > Dear Nicola, > > You are right I also noticed

Re: [Pw_forum] Computational Speed for pw.x

On 07/12/17 12:40, Sitangshu Bhattacharya wrote: > As per my experience, QE/VASP or any other such computations which uses > openmpi supports 2^n core processors. Just to be clear: QE can use any number of CPUs, being a power of 2 or not does not matter. kind regards This is actually total

Re: [Pw_forum] pw2casino + SOC

Non-collinear magnetization is not implemented in pw2casino. There are other ways to export the wavefunctions, or to interface the wavefunctions from pw.x with other codes; but if you want a more useful answer you should provide some detail about what you want to do and how exactly you are

Re: [Pw_forum] Pseudopotential for indium

Dear Nicola, You are right I also noticed that the ‘pseudo' state energies match very well the AE ones. Regarding the alloys Vegard’s law should hold according to experimental data. We are indeed using supercells. I am currently running tests on pure indium. As mentioned by Paolo, the mass

Re: [Pw_forum] Computational Speed for pw.x

Dear Amar, I assume that you have 40 cores (hyper-threaded) in your single node. As per my experience, QE/VASP or any other such computations which uses openmpi supports 2^n core processors. This is actually total number of core per physical processor multiplied by 2 (hyperthreaded), check by

Re: [Pw_forum] What are wfc files outside prefix.save folder?

Dear Paolo,     Thank you very much for your clear explanation.best regards ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Computational Speed for pw.x

On 07/12/17 08:15, Amar Singh wrote: > Dear Friends, > ​I am trying to vc-relax a 40 atom supercell using a 40 processor/256GB > RAM (Dell 7910) computer equipped with open-mpi. Following is the > command I used to run the QE > ​mpirun pw.x -np 40 < XXX.in > XXX.out > > ​​I noticed that the

[Pw_forum] Computational Speed for pw.x

Dear Dr. Bhattacharya,​Thanks for the link. Though, being very nave to such computation, I am not able to figure out the best possible set of parameters I should start with. Would be thankful if you can suggest some typical values for -np, -ni, -nk, -nt and -nd for the system with 40 processors

Re: [Pw_forum] Computational Speed for pw.x

Dear Amar, There are several level of parallelization in QE. You may go through this: http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node18.html Additionally, QE is also compatible with V100 Nvidia cuda cores. You may try that also for your supercell systems. Regards, On Thu,