 Re: NEB restart ( No.1 ) |
- Date: 2022/11/11 11:29
- Name: T. Ozaki
- Hi,
Can I assume that you restarted with the dat# file generated with the first calculation?
Since I was not able to reproduce the issue on my trial, could you share an input file
for a minimal case which reproduces the issue?
Thank you for your cooperation in advance.
Regards,
TO
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| Re: NEB restart ( No.2 ) |
- Date: 2022/11/12 22:24
- Name: Mehdi Vejdanihemmat <m.vejdanih@gmail.com>
- Dear Prof. Ozaki,
Thank you for your reply. I removed Hubbard related keywords and "off" option of each atomic coordinate (I used DFT instead of DFT+U) in dat#, then run that. The problem was solved (I mean the restart file (dat#) was run without the mentioned error). I think the related source code must be corrected and consider DFT+U method.
Best regards,
Mehdi Vejdanihemmat
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| Re: NEB restart ( No.3 ) |
- Date: 2022/12/01 17:50
- Name: T. Ozaki
- Hi,
I could reproduce your issue in case of the plus U method.
This is a bug in fact.
At this moment, could you eliminate the "on" or "off" flat in the NEB1.Atoms.SpeciesAndCoordinates
such as
<NEB1.Atoms.SpeciesAndCoordinates
1 C -0.66901031202659 0.00000000173238 -2.04470751948644 2.0 2.0 off
2 C 0.66883867997214 -0.00000000248980 -2.04470705958138 2.0 2.0 off
3 H 1.24206158038740 -0.92699468281945 -2.08949596495434 0.5 0.5 off
4 H 1.24206156687189 0.92699467625303 -2.08949596488917 0.5 0.5 off
5 H -1.24218856731416 -0.92701843063594 -2.08950378204356 0.5 0.5 off
6 H -1.24218856604257 0.92701843424971 -2.08950377898137 0.5 0.5 off
7 C -0.66901032130227 0.00000000426894 2.04470750393403 2.0 2.0 off
8 C 0.66883865524526 0.00000000170855 2.04470706094402 2.0 2.0 off
9 H 1.24206157087749 -0.92699464416865 2.08949596852624 0.5 0.5 off
10 H 1.24206157402616 0.92699464522607 2.08949596828241 0.5 0.5 off
11 H -1.24218855804748 -0.92701841093133 2.08950377953822 0.5 0.5 off
12 H -1.24218857663616 0.92701840471968 2.08950378821700 0.5 0.5 off
NEB1.Atoms.SpeciesAndCoordinates>
into
<NEB1.Atoms.SpeciesAndCoordinates
1 C -0.66901031202659 0.00000000173238 -2.04470751948644 2.0 2.0
2 C 0.66883867997214 -0.00000000248980 -2.04470705958138 2.0 2.0
3 H 1.24206158038740 -0.92699468281945 -2.08949596495434 0.5 0.5
4 H 1.24206156687189 0.92699467625303 -2.08949596488917 0.5 0.5
5 H -1.24218856731416 -0.92701843063594 -2.08950378204356 0.5 0.5
6 H -1.24218856604257 0.92701843424971 -2.08950377898137 0.5 0.5
7 C -0.66901032130227 0.00000000426894 2.04470750393403 2.0 2.0
8 C 0.66883865524526 0.00000000170855 2.04470706094402 2.0 2.0
9 H 1.24206157087749 -0.92699464416865 2.08949596852624 0.5 0.5
10 H 1.24206157402616 0.92699464522607 2.08949596828241 0.5 0.5
11 H -1.24218855804748 -0.92701841093133 2.08950377953822 0.5 0.5
12 H -1.24218857663616 0.92701840471968 2.08950378821700 0.5 0.5
NEB1.Atoms.SpeciesAndCoordinates>
The eliminatio of "on" or "off" should be done for all the keywords:
NEB1.Atoms.SpeciesAndCoordinates, NEB2.Atoms.SpeciesAndCoordinates, ...,
Then, you can restart with the dat# file normally even for the plus U calculation.
This will be fixed in the next release.
Thank you very for your report and coorporation in advance.
Regards,
TO
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NEB restart