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Questions tagged [cell-optimization]

For questions regarding optimizations of unit cell dimensions.

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Heterostructure "relax" calculation is taking too much time

I am performing relax for WS2/CrN heterostructure on QE. It has already taken a month and still not converged. I am not sure if ...
Misbah 's user avatar
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4 votes
0 answers
54 views

Exicuting Quantum espresso vc-relax/relax calculation crashes with an error message saying more bands than PWs

I wanted to perform a vc-relax calculation for the FeS2 lattice with 12 atoms. The error message reads as follows for every tasks from 1 to 12. ...
AKSHAY PRAKASH HEGDE's user avatar
4 votes
0 answers
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vc-relax calculation not converging with some pseudopotentials

I am new to Quantum ESPRESSO and it's my first calculations with $\mathrm{CsPbBr}_3$ perovskite structure. I am trying to perform vc-relax calculations. The ...
Misbah 's user avatar
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3 votes
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80 views

Geometry Optimization and Symmetry (Quantum ESPRESSO)

Before asking anything, I'd like to clarify that I'm an almost a beginner in using Quantum ESPRESSO, so my question may be trivial for an advanced user. I'd like to perform a vc-relax calculation on a ...
Martino Napoli's user avatar
3 votes
0 answers
43 views

Relax calculation not converging

I am using a DFT+U+V approach and using a pseudohybrid density functional for extended Hubbard Coulomb interactions along with GBRV ultrasoft pseudopotentials (PBEsol). This enables me to open a gap ...
Austin's user avatar
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2 votes
0 answers
28 views

Strange change in total energy when lattice relaxing of EuTiO3 material and then atomic relaxing in a specific direction using Quantum Espresso

These days, I'm having a trouble in atomic relaxing of "EuTiO3" with tetragonal symmetry using Quantum espresso 7.1 for a period of more that a week. This material have a transverse optical ...
Y. S. Lym's user avatar
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2 votes
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127 views

Water simulation in ASE/LAMMPS

I want to simulate some water in MD with ASE and a LammpsLib calculator. I set up a minimal Lammps calculator and I try to calculate the energy per atom of an isolated molecule, and a 3x3x3 supercell. ...
Marco Di Gennaro's user avatar
2 votes
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90 views

Why the total energy calculated with GGA and metaGGA=SCAN are so different?

Why the total energy calculated with GGA and metaGGA=SCAN are so different? My INNCAR file is ...
babak ab's user avatar
2 votes
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59 views

Relaxation of a system with a different Forcefield

I have an amorphous silica surface system with 576 atoms which was generated using BKS forcefield. I would like to relax the system with Reaxff. To do that I use the fixes in lammps as, ...
Xdrake's user avatar
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2 votes
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127 views

Generating unit cell from an optimized molecule in Avogadro?

I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
Hemanth Haridas's user avatar
1 vote
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Relax calculation in Wien2k

Can someone help me with the steps to take to perform Relax calculation of a structure in WIEN2k? Then further what to keep in mind while performing strain calculation on the structure for the relax ...
epsilon02fft's user avatar
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1 vote
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Disappearing liaison when relaxing with Quantum ESPRESSO?

When I optimize the structure, the bonds between carbon atoms disappear, as shown in the figure. What could be the problem? my input file ...
SOELHADFI's user avatar
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