I have checked my solutions with and without symmetry and they are consistent.
I have been running the low-scaling algorithm which has successful. However, I receive the following error in my last run: "PGPOTRF failed for NP=1775 with error 1" (see output files attached). Can you help me understand this error?
Also, can I confirm that the low-scaling algorithm doesn't work for non-collinear structures?
Sorry Alexey - files now attached.
Thank you for providing the files. However, I don't see this error in any of the provided files.
Are you sure this is the same calculation?
In the provided files I see two other issues.
The first one is WAVEDER
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-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The derivative of the wavefunctions with respect to k (WAVEDER) can |
| not be found. You should redo the groundstate calculation using |
| LOPTICS=.TRUE. in order to write the WAVEDER file. However for |
| metals, the present setting is ok. |
| |
-----------------------------------------------------------------------------Is your system metallic? If not, you should make sure that the number of bands does not change between the DFT step and the ACFDT and that the WAVEDER file is compatible.
The other issue is actually a bug in the code:
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-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Currently not more than 24 grid points supported 32 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------You've set NOMEGA=32, which should work and due to a bug the code stops the execution. Thank you for bringing this issue to our attention.
We will fix it in the next release.
However, NOMEGA=32 is unnecessarily high for most systems. NOMEGA sets the number of imaginary frequencies in the low-scaling algorithm and one usually doesn't need to go higher than 24 even for metallic systems. So I would suggest that you make sure that you actually need that many frequencies in your calculation.
If you are sure that you need 32 frequency points for a converged calculation we can provide you with a patch for fixing this bug.
Hi Alexey,
Sorry for not responding sooner. My calculations have been running with NOMEGA=24 therefore I do not require a patch to operate at higher values, but thank you for offering to do so. And my systems are metallic so the setup is correct.
I am having some issues with my ACFDT-RPA runs using PBE+U orbitals e.g. results inconsistent with standard EOS calculations, identifying double minima or linear decrease in energy within my chosen lattice parameter range (typically 0.97a to 1.03a where a is lattice parameter). Would you advise against using GGA+U orbitals in this application?
Thanks,
Will