I calculate the Raman spectrum for As2S3. I have generated the structures with displacements using the command "tdep_displace_modes". Then I peformed DFT calculations for each structure using VASP (the results of calculations are attached, displacements.zip
displacements.zip
).
According to the Raman tutorial, tdep_parse_output command can make the file infile.dielectric_constants from the VASP output and it works "out of the box".
However, when I ran the command "tdep_parse_output ../d-*/vasprun.xml" from the folder with the calculations folders I did not get infile.dielectric_constants (I got forces, positions, born charges etc but not dielectric constants).
Could you please tell if it is possible to extract the dielectric constants automatically in my case?
If no - could you please give a more detailed explanation of the infile.dielectric_constants file structure - how to denerate it manually:
1) in which order the tensors from the distorted structures should be provided?
2) I should skip non-raman-active modes or I should put tensor from the undistorted unit cell to their places?
Dear developers,
I calculate the Raman spectrum for As2S3. I have generated the structures with displacements using the command "tdep_displace_modes". Then I peformed DFT calculations for each structure using VASP (the results of calculations are attached, displacements.zip displacements.zip ). According to the Raman tutorial, tdep_parse_output command can make the file infile.dielectric_constants from the VASP output and it works "out of the box".
However, when I ran the command "tdep_parse_output ../d-*/vasprun.xml" from the folder with the calculations folders I did not get infile.dielectric_constants (I got forces, positions, born charges etc but not dielectric constants).
Could you please tell if it is possible to extract the dielectric constants automatically in my case?
If no - could you please give a more detailed explanation of the infile.dielectric_constants file structure - how to denerate it manually: 1) in which order the tensors from the distorted structures should be provided? 2) I should skip non-raman-active modes or I should put tensor from the undistorted unit cell to their places?