[Pw_forum] Atomic Positions in 2-D Structure Formation

Dear all, I have worked on bulk properties of materials. Now I want to study the behavior of material in 2-D structure. I have a rough idea of forming a 3-D structure to 2-D by providing vaccume at one axis to avoid the interaction in that respective axis. My question is that, do i need to change

Re: [Pw_forum] vc-relax_ERROR

I did as it was said on the website, that is I started with a bigger cell and also added the cell_factor=5 in my input file. It ran for some time but crashed and gave me the following error: task # 1 from ggen : error # 74728 too many g-vectors Best, _

[Pw_forum] Geometry_Optimization

Dear all QE experts and developers, I want to do a geometry optimization on a zeolite but I get the following error: task # 0 from sym_rho_init_shell : error # 2 lone vector When I use xcrysden to visualize my structure it looks okay but I don't know what the reason i

Re: [Pw_forum] [Non-DoD Source] Re: [QE-GPU] QE-GPU-5.3.0 compilation issues (UNCLASSIFIED)

CLASSIFICATION: UNCLASSIFIED Dear Filippo, > did you make sure to clean everything before move from CUDA 5.5 to CUDA 6.5? >$ make -f Makefile.gpu distclean Didn't work. Same exact error. > What happen if you disable MAGMA? Does it compile? Now that compiled. Can I use this version? How much of

Re: [Pw_forum] [QE-GPU] QE-GPU-5.3.0 compilation issues (UNCLASSIFIED)

Dear James, did you make sure to clean everything before move from CUDA 5.5 to CUDA 6.5? Meaning: $ make -f Makefile.gpu distclean and re-run the configure from GPU/ folder. What happen if you disable MAGMA? Does it compile? -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://www.q

[Pw_forum] [QE-GPU] QE-GPU-5.3.0 compilation issues (UNCLASSIFIED)

CLASSIFICATION: UNCLASSIFIED Hi, I'm trying to compile QE-GPU-5.3.0 on a 64-bit SUSE Linux Sever 11.3 Dell node. I'm compiling with gcc/4.8.1 with cudatoolkit/6.5.14-1.0502.9613.6.1. I have successfully compiled QE-GPU-5.3.0 with cudatoolkit/5.5.22-1.0502.7944.3.1 before, but that version

Re: [Pw_forum] About getting Raman Spectrum for a 24 atom-hybrid halide perovskite

Dear Ari, thanks for you reply and kind attention. By checking my input files, I managed to get the phonon code running under the 'tr2_ph' threshold value of 1.0D-12. So, the code successfully ends the electric fields calculation, dielectric constant and effective charges (dF/dE) stages. Neverthe

Re: [Pw_forum] External Magnetic field

Thanks for the help. On Tue, Feb 16, 2016 at 10:21 AM, Pulkit Garg wrote: > Hi all, > > I want to apply an external Magnetic field on my material. Can I do that > in QE, if yes then how? If no then is there any software or package that > allows me to do that? > > Thanks, > > Pulkit Garg > __

Re: [Pw_forum] vc-relax_ERROR

http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.8 P. On Wed, Feb 17, 2016 at 1:12 AM, Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu> wrote: > Dear all QE users and developers, > > I want to do a "vc-relax" calculation, however I get the following error: > > ta

Re: [Pw_forum] Structural Optimization Calculation

Dear Cameron, I expect this simulation to allow the _atomic positions_ to relax leaving the actual lattice constant unchanged. I also expect the atomic positions to relax in all 3 directions (hence the 1 1 1 after each coordinate specification) but I have seen the x and y coordinates remain r