Re: [Pw_forum] Question on pseudopotential

Thanks so much, Mostafa! -Sridhar On Tue, Aug 25, 2015 at 5:43 PM, Mostafa Youssef wrote: > Hi Sridhar, > > Of course you can do this mix. Please have a look at: > > http://www.quantum-espresso.org/faq/pseudopotentials/#2.3 > > > M. Y. > MIT > >

Re: [Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

I would start by writing atomic positions with more digits. If the error is still there please report it. HTH, Andrea On Wed, 2015-08-26 at 17:36 +0300, Uri Argaman wrote: > Dear QE users and developers > When I do phonon calculations in hexagonal phases (titanium and zirconium) > in a 4X4X4

[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

Dear QE users and developers When I do phonon calculations in hexagonal phases (titanium and zirconium) in a 4X4X4 q-points grid, QE calculate 12 dynamical matrices. But, in a specific geometries QE calculate 13 dynamical matrices, two of them are the same. dyn0 in that case is: 4 4 4 13

Re: [Pw_forum] Segmentaion fault and cell parameters

Dear Vishal, I think if you are not turning off the periodic boundary conditions, then your system is possibly wrong. By default QE works on periodic boundary conditions, so if you want to simulate a 2D system, then you should put some vaccum in the z direction, so that there is no interaction

[Pw_forum] dt (Time steps)

Hi pw users, Thank you in advance for your help. I'm a very new PW user trying performance a MD calculation (No CP)... Someone know how can I do to estimate the time steps (dt) from the ionic temperature? or Where I can find more information about the time steps? Best, Ramon.

Re: [Pw_forum] How to set nosym for a spin-orbit calculation

Dear Pang, Thanks for your reply. The official example07 and example11 show how to perform scf or band calculations by including soc, where the nosym was not set and the default value is nosym=false. In my experience, it is also recommended to switch off the symmetry when soc is included.

Re: [Pw_forum] How to set nosym for a spin-orbit calculation

Dear Tao In my experience, setting nosym=.ture. is safer if you are interested in magnetic issues, even in many case, as SOC and noncollinear included, the symmetry of the system will be destroyed so that the code does not use symmetry actually. Sincerely Pang Rui

[Pw_forum] Segmentaion fault and cell parameters

I've been running an SCF calculation for a free Ni system on High performance cluster. The job runs fine with processors 7 or less but it always leads to segmentation fault if the no of processors exceeds 7. The job takes 4-5 days for the run. I think the problem is in the definition of cell

Re: [Pw_forum] Calculating cell constants in different tempretures

Hello, Vc-relax is useful for relaxing the cell parameters and atomic positions at zero kelvin. For finite temperature simulation you have to choose ‘vc-md’ for the calculation, beeman for ions (which is the default), ‘pr' or ‘w' for the cell dynamics and the appropriate temperature for ions

[Pw_forum] Calculating cell constants in different tempretures

Dear QE Users: I want to calculate the lattice constant of crystalline Si in different temperatures. I tried "vc-relax" calculations with ion_temperature = "rescaling" and tempw = 100D0 options, but it didn't work. So I just wanted to know if any one here could help me regarding this problem?

[Pw_forum] How to set nosym for a spin-orbit calculation

Dear all, It is well known that noncolin=.true. and lspinorb=.true are relevant for a spin-orbit calculation in PWSCF. I wonder how to set the nosym in soc calculation for PWSCF. Is it necessary to set nosym=.ture. in scf or nscf calculation when soc is included? I appreciate any reply or