Issue with LORBIT = 11/12 and Empty DOSCAR File in VASP 5.4.4 GPU Version

[alok_shukla1]

Dear Experts,
I am using VASP 5.4.4 for my calculations. When I run DOS calculations with LORBIT = 10, the DOSCAR file contains valid data as expected. However, when I set LORBIT = 11 or 12, the DOSCAR file contains only the header—no actual DOS/ PDOS data is written.
This issue occurs only with the GPU version of VASP. When I run the same calculation using the CPU version, everything works correctly, and the full DOSCAR is generated.
My question is:
Does the GPU version of VASP 5.4.4 support LORBIT = 11 or 12 for projected DOS?
Please let me know if this could be due to a problem in my installation.
If not, would upgrading to a newer GPU-supported version of VASP (e.g., 6.x) resolve this issue?

[jonathan_lahnsteiner2]

Dear Alok Shukla,

Please send your input files which I need for the LORBIT=11 calculation. I will check if this is an issue with VASP5.4.4 and if it can be solved by switching to VASP6.x.

All the best Jonathan

[alok_shukla1]

Dear Expert,

Please find the attached ZIP folder containing INCAR, KPOINTS, POTCAR, and POSCAR files. I hope these files help in checking the DOS/BAND calculations with LORBIT = 11/12. I have not included CHGCAR, as this is a test run.

Please let me know if anything else is required.

[jonathan_lahnsteiner2]

Dear Alok Shukla,

I was testing your calculation with the latest VASP version. In VASP6.x everything works as expected. So updating to VASP6.x will definitely resolve this problem. Maybe it is interesting to look here if your planning for an update:
https://www.vasp.at/wiki/index.php/Chan ... angelog650
There you can find a list of new features and bug fixes in the latest VASP version.

All the best Jonathan

[alok_shukla1]

Dear Expert,
Thank you so much for sharing the link and your kind help.