My Community

I was running GW calculations with VASP 6.1 with no problems. However, once I set NEDOS=5000, the calculation would not finish. The last lines of the out file were:

Doing 1 frequencies on each core in blocks of 13
NQ= 1 0.0000 0.0000 0.0000,

After this, nothing further would happen; the process would keep on running indefinitely until I kill it. The same thing had happened when I tried a similar calculation with VASP 6.3 previously, so I figured it's not about the VASP version. I then edited the INCAR file, uncommenting the NEDOS tag (as it was the only tag that was absent in my previous calculations which worked just fine) and this time, the calculation finished successfully.

I attach the input and stdout file for the calculation that did not work (with NEDOS tag). OUTCAR I cannot provide as it was overwritten by the working calculation.

Thanks!
Pavle

I just reran your calculation using VASP 6.3.0. Both with and without NEDOS it finishes properly within 20 Minutes. I used 64 cores openmpi 4.1.2 and gcc 11.1.0.
I changed the ENCUT to 350. Could you also try to run the calculation with ENCUT=350 and also around 64 nodes. I will not try with ENCUT=500 because it takes too long.