### Geometry Optimization with RPA

Posted:

**Mon Nov 16, 2020 1:14 pm**To whom it may concern,

I would like to optimize the geometry of my model with RPA in vasp.6.1.1. I am trying to use "LRPAFORCE = .TRUE." and "ALGO = ACFDTR". Unfortunately when VASP stops when it starts to calculate the forces for RPA with the following message.

In tutor.f the following statement can be found. It seems to me that my INCAR should have worked.

It appears that the value NELM from the DFT scf calculation has been passed to the routine calculating the RPA fources. When I calculated the RPA energy NELM was set equal to zero. It seems to me that NELM should have been set to zero when the forces are calculated. Does this mean I can't automatically optimize the geometry of my model with IBRION=1 or 2 with RPA forces in vasp.6.1.1?

Is there is a workaround to this issue? I have attached a zip file which contains input, output, log and script for an example.

Thanks for the help!

John J. Low

Argonne National Laboratory

Argonne, IL

I would like to optimize the geometry of my model with RPA in vasp.6.1.1. I am trying to use "LRPAFORCE = .TRUE." and "ALGO = ACFDTR". Unfortunately when VASP stops when it starts to calculate the forces for RPA with the following message.

Code: Select all

```
| internal error in VASP: G0W0 method chosen but NELM larger than 1 |
| for self-consistent GW, set ALGO=GW0R in INCAR |
| will stop now |
```

Code: Select all

```
res = 'Currently RPA forces (LRPAFORCES = .TRUE.) can be calculated &
&only with the formalism of euclidean quantum field theory &
&(imaginary time Greens functions). That is, only ALGO = &
&RPAR[K] | G0W0R[K] or similar options are supported.'
```

Is there is a workaround to this issue? I have attached a zip file which contains input, output, log and script for an example.

Thanks for the help!

John J. Low

Argonne National Laboratory

Argonne, IL