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3 votes

How may I increase the speed of SCF iterations in SIESTA?

Generally one should be very careful on using threaded BLAS libraries together with MPI. Generally OpenBLAS, MKL, BLIS and other threaded BLAS libraries will maximize the number of threads used. So if ...
1 vote

Negative phonon frequencies at finite temperature

If you perform an atom relaxation before the phonon, you also get a 0 K result wrt. atom positions. You will need to perform an MD simulation to simulate effects from temperature properly. I would ...
Tristan Maxson's user avatar
1 vote

Issue in Converging a FCC Pd crystal on VASP, errors in body text

For this file after much trial and error, all it took was switching my NCORE to a lower number. Switching it down from NCORE= 64 to NCORE = 2 fixed the problem and allowed it to run. I don't ...
Raven's user avatar
  • 71
1 vote

Why does my POSCAR file say I have 4 Pd atoms when I actually have 14 based on my structure from a crystal database?

I figured out how to get all my atoms written (all 14) in VESTA when creating my POSCAR. Which now I know does not solve the problem, and just creates a new one. But in order to list all your atoms ...
Raven's user avatar
  • 71
2 votes

CASTEP: Tools for extracting .castep output into OriginLab or similar programs for plotting

This is a somewhat delayed response but I hope that this is better late than never. The answer to the immediate use case for data extraction for convergence testing is addressed by the CASTEPconv ...
Keith Refson's user avatar
3 votes

Which software to model Fermi level position of graphene in an external electric field?

SIESTA With SIESTA and its TranSIESTA module, you can model all you are looking for. From the SIESTA site: SIESTA is both a method and its computer program implementation, to perform efficient ...
Camps's user avatar
  • 23.6k
4 votes
Accepted

Is there a repository for PSML pseudopotentials files?

Actually, Pseudo-Dojo have pseudopotentials for different theories and in different formats but the background and text color choice is bad for their webpage. So it appears white and is misleading. ...
Abdul Muhaymin -Free Palestine's user avatar
5 votes
Accepted

File extension difference of 'charge-density' file created by remote servers and personal computers

Whether the produced data files are in .hdf5 format or .dat format depends on how Quantum ESPRESSO (QE) is compiled in your machine. From the description you gave, it seems that the QE in your ...
Abdul Muhaymin -Free Palestine's user avatar
1 vote
Accepted

Which occupation and potential should I prefer during the input preparation for Semiconductors (Quantum Espresso)?

occupations='fixed' we use normally for metal This is not correct. We use the exact opposite, i.e., occupations='fixed' for ...
Abdul Muhaymin -Free Palestine's user avatar
0 votes

How to perform LC-BLYP calculation with GAMESS?

It appears you missed a white space before each input group marker @Alireza, I tried to do a local run using the input you gave: ...
ksousa's user avatar
  • 4,108

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