Dear Jordan,
I carefully looked into log files of serial and MPI runs.
All of their structures are identical at the end of relaxations.
Thank you very much!
Best regards,
Hiroyuki Takenaka
Search found 4 matches
- Tue Oct 13, 2015 7:47 pm
- Forum: Ground state
- Topic: Different scf behavior between serial and parallel ABINIT
- Replies: 4
- Views: 4126
- Mon Oct 12, 2015 9:25 pm
- Forum: Ground state
- Topic: Different scf behavior between serial and parallel ABINIT
- Replies: 4
- Views: 4126
Re: Different scf behavior between serial and parallel ABINI
Dear Jordan,
Sorry, I misunderstood my log file in.
LOBPCG algorithm,wfoptalg = 14, was used.
Best regards,
Hiroyuki Takenaka
Sorry, I misunderstood my log file in.
LOBPCG algorithm,wfoptalg = 14, was used.
Best regards,
Hiroyuki Takenaka
- Mon Oct 12, 2015 9:19 pm
- Forum: Ground state
- Topic: Different scf behavior between serial and parallel ABINIT
- Replies: 4
- Views: 4126
Re: Different scf behavior between serial and parallel ABINI
Dear Jordan, Thank you very much. Just to make sure, I have a question. The jobs were done with PAWs. According to log files, wfoptalg = 10, which is standard state by state conjugate gradient algorithm, was used for MPI and serial ABINIT calculations. While I used "wfoptalg 4" in an input...
- Wed Oct 07, 2015 6:00 pm
- Forum: Ground state
- Topic: Different scf behavior between serial and parallel ABINIT
- Replies: 4
- Views: 4126
Different scf behavior between serial and parallel ABINIT
Dear all, I am relaxing structures for barium titanate using ABINIT-7.10.4. When I use serial and parallel ABINIT with npband=4, npfft=2, npkpt=4, and para_kgb=1, the number of scf steps with serial ABINIT is larger than that with parallel ABINIT. I expected that scf convergence would be identical. ...