Hello, abinit users.
I started calculation for partial DOS with abinit-8.4.3.
However, I have stopped running abinit because of not converged total energy.
I attached several files about this calculation.
Please advice me for convergence.
For comparison. I have successed scf calculation only.
My calculation environment；
OS:Windows 7,
CPU:Intel Xeoan E3-1225 V2 3.20 GHz (4 core)
Main memory:32 GB
Best regards.
Noyaki
How to converge for partial-DOS calculation
Moderator: bguster
How to converge for partial-DOS calculation
- Attachments
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VO2(failed scf+pDOS).in- Input file (failed scf calulation and partial DOS)
- (3.81 KiB) Downloaded 271 times
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- tmp.log
- log file
- (202.33 KiB) Downloaded 234 times
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- VO2.out
- Output files (failed scf calulation and partial DOS)
- (42.95 KiB) Downloaded 260 times
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- VO2(successed scf calc).in
- Input file (successed scf calculation)
- (3.68 KiB) Downloaded 245 times
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- VO2(successed scf calc).out
- Output file (after successed scf calculation)
- (135.31 KiB) Downloaded 230 times