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A user on one of our clusters at sdsc ( www.sdsc.edu ) was running a job with ALGO = GW0 , but was not getting any GW related output.
I ran his job myself using vasp 6.4.2 and ALGO = EVGW0 and it worked.
The problem is that he is only licensed for vasp 5 so Im trying to figure out a solution for him and would appreciate some help
A tar file containing the input and output files are attached.
Thanks,
Jerry
Hi,
In order to have more insight, we would need to know what are the steps that were followed by the user to run the calculation. A GW calculation consists of several steps and is more complicated than a standard DFT calculation.
Here's the users answer
Thank you for the update! I guess you can mention we were following this tutorial for calculating the optical absorption of diamond carbon step by step: tutorials/latest/bse/part1/. In section 1.1, it mentioned "In this task, we use the G0W0 approximation as a starting point for our BSE calculations. The GW calculation can be performed in three steps:
1.
DFT ground state
2.
DFT with exact diagonalization to compute unoccupied bands
3.
G0W0 calculation"
We have followed the tutorial and completed steps 1 and 2 here successfully. But we have that issue for step 3.
The problem is due to the use of the character "!" for the comment next to ALGO in INCAR. With this old version 5.4.4 of VASP, the comment "! use "GW0" for VASP.5.X" is not interpreted as a comment, and therefore leads to a wrong string inside VASP. So, the solution is to remove "! use "GW0" for VASP.5.X" or to replace "!" by "#", which seems to work. To be on the safe side, remove all comments in your INCAR files, since it could be that "!" also perturbs the value of other tags in the INCAR.
Thanks!
Jerry