Re: [QE-users] (no subject)

Hi I have run the in put on my mac with no problem. The only change was the introducing the path for out directory. outdir = '/Users/./tmp' , regards Fariba IASBS On Fri, 24/08/2018 08:00 PM, Dan Gil wrote: > Hi, > > I am using pwscf v6.3, and running into

[QE-users] (no subject)

Hi, I am using pwscf v6.3, and running into some issues that I could not resolve. I first ran simulations with hydroxylated sapphire (0001) surface with only 42 atoms successfully. Now I am trying to run an identical simulation with the same surface with 168 atoms (2x2 supercell) and here is

[QE-users] About electron-phonon coupling matrix elements

Dear all, I have been using Phonon package ( version 6.1) to compute electron-phonon coupling matrix elements. Following example 3 in Phonon package, I computed the elements of Al(bcc) and the elements are written in _ph0/al.phsave/elph.*.*.xml. According to phonon user’s guide and developer’s

Re: [QE-users] Question on Initial and final energies in NEB

Sounds like something wrong is going on. You may want to post your input files and some relevant snapshots of the output, although I am afraid that at that point others may be more knowledgeable than me … SB > On 24 Aug 2018, at 13:57, Stella, Martina wrote: > > Dear Prof. Baroni, > > thanks

Re: [QE-users] Question on Initial and final energies in NEB

Dear Prof. Baroni, thanks for prompt reply. So yes I am using NEB to find a barrier between two states. Before starting the NEB I have separately relaxed the geometries associated with my two configurations (initial and final). Hence now I have two relaxed geometries. I start the NEB using

Re: [QE-users] Question on Initial and final energies in NEB

Dear M., I do not quite get what the problem is. The solution may just be a matter of definition. The “Minimum Energy Path” that the NEB is alleged to find is the path in configuration space which *connects two minima* (hence the answer to your question, I guess) and whose maximum energy (along

[QE-users] Question on Initial and final energies in NEB

Hi, I am new to NEBs calculations and I am getting familiar with the method. I have a couple of questions, maybe trivial, but for which I don't have an answer yet. Hopefully someone can help. 1) How is the energy for the Initial and final structure estimated when I keep the two configurations

[QE-users] A problem of parallel excuting pwcond.x(SOC)

Dear all, I tried to calculate conduction of WS2 single layer without and with spin-orbit coupling (SOC) by "pwcond".Calculation without SOC had been done successfully by 32 cores.But for calculation with SOC I used 16 and 32 cores I saw this error. = BAD TERMINATION OF ONE OF YOUR

[QE-users] Monte carlo simulations

Deal all, I am interested in studying the magneto-caloric effect of some manganite based systems. For this, can someone guide me how we can perform monte carlo calculations. Any information will be helpful. Regards, Amreen. ___ users mailing list