How to converge for partial-DOS calculation

Total energy, geometry optimization, DFT+U, spin....

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Noyaki
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Joined: Mon Sep 11, 2017 8:06 am

How to converge for partial-DOS calculation

Post by Noyaki » Mon Sep 25, 2017 1:50 am

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
Attachments
VO2(failed scf+pDOS).in
Input file (failed scf calulation and partial DOS)
(3.81 KiB) Downloaded 278 times
tmp.log
log file
(202.33 KiB) Downloaded 240 times
VO2.out
Output files (failed scf calulation and partial DOS)
(42.95 KiB) Downloaded 265 times
VO2(successed scf calc).in
Input file (successed scf calculation)
(3.68 KiB) Downloaded 250 times
VO2(successed scf calc).out
Output file (after successed scf calculation)
(135.31 KiB) Downloaded 234 times
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