Re: [Pw_forum] Errors in test-suite qe-6.0 and qe-6.1 how bad ?

Tests for CP are not very significant: they test energies after a few MD steps, but even tiny differences quickly lead to different MD trajectories. The numbers you get are rather close to the numbers in tests, so likely nothing to worry about Paolo On Thu, Mar 23, 2017 at 5:35 PM, Thibaut VERY

Re: [Pw_forum] RV: Error cannot remap grid on k-point list

I do not think tetrahedra work with a user-provided list of k-points. In the input documentation, it is explicitly specified that an automatic uniform grid must be provided. Paolo On Fri, Mar 24, 2017 at 9:48 AM, Oier Arcelus wrote: > > Dear All, > > > I know that this

Re: [Pw_forum] PBESol for 2D material

Hi friend) -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] PBESol for 2D material

Yes it is experimental structure Li2MnSiO4 in the pnm21 structure with lithium extracted from it. -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS ___ Pw_forum mailing

Re: [Pw_forum] PBESol for 2D material

Hello Dear Maxim,Is the structure correct?  28.03.2017, 02:36, "Максим Арсентьев" :Dear colleagues, We have a problem with interpreting my results. We have calculated the delithiated form of a layered solid Li2MnSiO4 (in essence 2D inorganic framework MnSiO4) with PBE, PW91

[Pw_forum] PBESol for 2D material

Dear colleagues, We have a problem with interpreting my results. We have calculated the delithiated form of a layered solid Li2MnSiO4 (in essence 2D inorganic framework MnSiO4) with PBE, PW91 and PBESol functional. We found that for PBESol there is a strong repulsion between layers so that they

[Pw_forum] (no subject)

Dear Sir/Madam We have recently installed QE-5.4 in the directory. we run a job for pw.x using following command: == mpirun -np $NPROCS ${ESPRESSO_ROOT}/bin/pw.x zno_relax.txt

[Pw_forum] vdW correction bilayers TMDC

Dear QE usersI am using QE-5.2. I wish to study the bilayers of transition metal dichalcogenideswith vdW correction.How to optmize the separation distance ?What should i add in to take care of vdW ?Is there any specif choice of PP or functional for vdW essential ?Can anyone explain how to do

Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Mon, 2017-03-27 at 13:07 +0200, Lorenzo Paulatto wrote: > > P.S. If you want to have the atoms moving, you  > can modify PHonon/PH/write_eigenvectors.f90, around line 230 you > change: > > write (iout,'(a6,1x,6f10.5)') atm(ityp(na)),  & > a0*BOHR_RADIUS_ANGS*tau(1,na), & >

Re: [Pw_forum] Phonon axsf does not move in XCrysden

I actually found out the "problem" (which isn't one): the displacement patterns are stored in the axsf as forces, which means that the atoms do not move but you can have an arrow on each atom pointing toward the direction of motion. Click "Display -> Forces" (or tap the letter "f") to show

Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Mon, 2017-03-27 at 04:40 +, Huang, Xu wrote: > Dear all, > > I'm using QE-5.2.0 to do the phonon calculation to test some small > gas molecules, such as O2, CH4 etc.  > I got a "dynmat.axsf" for O2 with 6 modes shown below.  > However, when I type "xcrysden --axsf dynmat.axsf" to visualize

Re: [Pw_forum] Phonon axsf does not move in XCrysden

Ah ok thanks for the information! From: Lorenzo Paulatto on behalf of Lorenzo Paulatto Sent: 27 March 2017 10:01:00 To: pw_forum@pwscf.org Cc: Louis Fry-Bouriaux Subject: Re: [Pw_forum] Phonon axsf does not

Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Monday, March 27, 2017 10:18:08 AM CEST Louis Fry-Bouriaux wrote: > Hi Xu Huang, > > >All I know is there is a similar question to this on the forum asked > recently: Lorenzo Paulatto answered the following: > This is actually is a completely different issue, I met it myself some time

Re: [Pw_forum] Phonon axsf does not move in XCrysden

Hi Xu Huang, All I know is there is a similar question to this on the forum asked recently: Lorenzo Paulatto answered the following: Hello, in density function perturbation theory, contrary to finite-differenes method, there is no atom displacement: quantum-mechanics perturbation theory is

Re: [Pw_forum] vc-md calculation

It might work for CP, if a good restart file is left on disk. Otherwise, no, it is no longer possible (restart from hard crashes was implemented in the past but it never worked in a satisfactory way) Paolo On Mon, Mar 27, 2017 at 3:17 AM, ade wale wrote: > Dear Q.E