Error reading item 'IOPT' from file INCAR.

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mmg016
Posts: 24
Joined: Mon Jul 03, 2017 9:40 am

Error reading item 'IOPT' from file INCAR.

Post by mmg016 »

Dear all,

i am getting this error in my NEB calculation - Error reading item 'IOPT' from file INCAR.

The following is my INCAR file:
System = CO plus OH on Ni(100)

ISTART = 0
NWRITE = 3

EDIFF = 1e-4 # electronic convergence
PREC = High
ENCUT = 400
IBRION = 3
POTIM = 0.0
NSW = 200
EDIFFG = -0.1 # max forces: 0.1eV/AA
IMAGES = 8 # 8 intermediate geometries for
LCLIMB = .TRUE.
IOPT = 1 # LBFGS = Limited-memory Broyden-Fletcher-Goldfarb-Shanno
ICHAIN = 0
INVCURV = 0.002
LTANGENTOLD = .FALSE.
LDNEB = .FALSE.
NEBCELL = .FALSE.
SPRING = -5 # spring constant
ISPIN = 2
GGA = RP


#LWAVE = False
#LCHARG = False

NCORE = 192
KPAR = 4

Could anyone please let me know what could be the reason for this and how can I over come it.

Thanks,
Mmg016
graeme
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Re: Error reading item 'IOPT' from file INCAR.

Post by graeme »

Make sure that the vtstcode is linked into your vasp binary. You can grep the OUTCAR for VTST to see if it reports the version number.
mmg016
Posts: 24
Joined: Mon Jul 03, 2017 9:40 am

Re: Error reading item 'IOPT' from file INCAR.

Post by mmg016 »

Dear Prof. Henkelman,

Thank you for your reply.
I have grepped for 'VTST' in the OUTCAR of a calculation in which LCLIMB was set to be true. The response I got was, "VTST: version 3.1, (03/28/14)".
This indicates that VTST code is already built into my vasp binary. However, 'IOPT" reading error remains persistent.

Is it a possibility that the VTST code is not PROPERLY built into my vasp binary? I mean, there are two parts to building VTST into vasp source. One is, making changes into main.F file, and the second is to include your code files and add those objects in the Makefile. Is it possible that VTST still shows 'false positive' (VTST: version 3.1, (03/28/14)) while may be first or the second task from these has not correctly been performed.

Thank you for your time.

mmg016
graeme
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Joined: Tue Apr 26, 2005 4:25 am
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Re: Error reading item 'IOPT' from file INCAR.

Post by graeme »

If you can post a .tar.gz file of the calculation, I can try to reproduce the error and debug it.
mmg016
Posts: 24
Joined: Mon Jul 03, 2017 9:40 am

Re: Error reading item 'IOPT' from file INCAR.

Post by mmg016 »

Dear Prof. Henkelman,

Thank you for your time and efforts.

I have attached the .tar.gz of the calculation with positive result. There is also the incar in this archive which is giving me the error.

Best regards,
mmg016
Attachments
NEB01.tar.gz
(219.45 MiB) Downloaded 758 times
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
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Re: Error reading item 'IOPT' from file INCAR.

Post by graeme »

remove the two tabs after IOPT = 1 in your INCAR file
mmg016
Posts: 24
Joined: Mon Jul 03, 2017 9:40 am

Re: Error reading item 'IOPT' from file INCAR.

Post by mmg016 »

Thank you for pointing my (so silly!) mistake. The calculation is now running.

mmg016
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