Questions tagged [gpaw]
For questions about GPAW, a Python based DFT code based on the projector-augmented-wave (PAW) method and the atomic simulation environment (ASE)
30 questions
2 votes
0 answers
30 views
Projected band structures using GPAW
Is it possible to plot atom-projected or orbital-projected band structures using GPAW? I only saw a tutorial for plotting projected density of states (PDOS) (https://gpaw.readthedocs.io/...
- 243
2 votes
0 answers
51 views
Is it possible to do a a total energy,wavefunction, electron density calculation in GPAW without the relaxation?
Im trying to find the total energy, wavefunction, and electron density of CO2 at different CO bond lengths however i do not know how because the GPAW calculations always tries to relax the structure ...
2 votes
0 answers
71 views
Convergence issue for ions with GPAW
How best to do relaxation on charged molecules (plus and minus one electron) from the initial geometry of the relaxed neutral system? Two examples are CCOCCOCC(F)F and CCS(=O)(=O)C=C, where the former ...
- 183
5 votes
1 answer
151 views
Why does increasing the cell size affect the energy of molecules?
At the moment I'm performing various convergence tests of a cation-solvent-anion complex in ASE using the GPAW calculator, and found strange results for energy vs. vacuum padding as shown in the ...
- 183
7 votes
0 answers
79 views
Unexplained spins in undoped alumina
I have been trying to construct the spin-density plot of an α-alumina supercell. Being a diamagnetic material, I would not expect to see any spins in this structure. However, when running a spin-...
- 1,033
1 vote
0 answers
50 views
Anatase band path not correct (GPAW)
I am calculating the band structure of anatase, but my code does not provide the correct band path for the band structure. Therefore, the FBZ is also not correct. ...
- 51
2 votes
1 answer
101 views
Convergence Issue using GPAW for Anatase and Rutile
I am quite new to simulation and trying to calculate band structures for Anatase and Rutile. To do so I start with convergence tests in order to find appropriate cutoff energies and k-point meshes. ...
- 51
6 votes
1 answer
161 views
Placing an atom along the line of the dipole moment of another molecule in ASE/GPAW
I have a solvent molecule, ethylene carbonate (EC), that I have calculated the dipole moment of. I want to place a Na atom at an appropriate distance from EC along the line of the dipole moment (in ...
- 183
3 votes
0 answers
49 views
How can one output GPAW energy densities after a SCF calculation?
I'm looking to obtain the final energy densities in real space of the terms that compose the total energy in GPAW: $$E = E_{kin} + E_{coul} + E_{xc} + E_{zero}$$ I can get the ...
- 273
1 vote
0 answers
80 views
How can i do a variable cell relaxation under the influence of constant field in GPAW?
As a continuation of my previous question, I would like to do variable cell relaxation of BaTiO3 under the influence of a constant electric field. The script I've used is given below: ...
- 835
3 votes
0 answers
102 views
How to extract the displacement eigenvectors from a phonon calculation?
I'm an undergraduate student using GPAW/ASE for research, and am currently working with the phonon module. I can extract the modes, but aside from using phonopy I can't seem to find a way to get the ...
- 31
3 votes
1 answer
215 views
ASE GPAW variable cell relaxation
Ive been trying to do a vc relax using GPAW and ASE on the BaTiO3 unitcell. The input file is as below: ...
- 835
4 votes
1 answer
333 views
Is it possible to do a vc-relax calculation using GPAW?
I wanted to do a variable-cell relaxation calculation using GPAW (similar to the one present in quantum ESPRESSO). It would be nice if I could get pointers on how to approach this. ...
- 835
1 vote
0 answers
62 views
GPAW get_wigner_seitz_ldos Error
I was trying to use the get_wigner_seitz_ldos function of GPAW for a toy system (calculated using Gamma point only), and I'm getting the below error. Any ideas how to fix this? Thanks! ...
- 11
4 votes
2 answers
340 views
How to Create a 2D Structure of Boron (Brophene) using ASE?
Unlike Graphene and MoS2, For borophene, I didn't find any inbuilt function in ASE. I have tried to make it, but i failed. So If anyone could help me, it will be great help. Since brophene has ...
