My Community

Hello,

I am trying to calculate the optical properties of TiN. I did a SCF calculation and then I did a non-selfconsistent calculation with
LOPTICS = .TRUE.
NPAR = 1
in my INCAR file. As output I obtained the OPTIC file.
Finally I ran the optics (developed by Dr. Jürgen Furthmüller) and I obtained the files EPS and JDOS but the second column of EPS file (real part of the dilectric function) is NaN.

What I did wrong? Help please!!

Regards

Probably you are getting very high values (or even infinity) of the third column (imaginary part) at low frequencies (am I right?). That makes the calculation of the real part fail.

You have the typical problem you get when you try to calculate the optical properties of a metal, because in principle the optics code is designed for semiconductors. It doesn't take into account the bands occupations f nor the intraband transitions. So if you want to use it for a metal you should work on the code to include the partial occupancies.

Hi above two collegues,
After I obtained the OPTIC file, i run the optics post-prcessing code, but it fails and did not give the JDOS and EPS files. Only show me the following the message:
scanning POSCAR, KPOINTS and OPTIC
reading KPOINTS and OPTIC
forrtl: severe (36): attempt to access non-existent record, unit 20, file /opt/pvasp-goto/vasp-optics/optics/OPTIC
Image PC Routine Line Source
optics 080C079C Unknown Unknown Unknown
optics 080BEF35 Unknown Unknown Unknown
optics 08096DDE Unknown Unknown Unknown
optics 08068EFA Unknown Unknown Unknown
optics 0807C0A1 Unknown Unknown Unknown
optics 0807B9DC Unknown Unknown Unknown
optics 08056068 Unknown Unknown Unknown
optics 0804CE42 Unknown Unknown Unknown
optics 080498FA Unknown Unknown Unknown
libc.so.6 00B62E23 Unknown Unknown Unknown
optics 08049831 Unknown Unknown Unknown

Can you figure it out for me?

Thank you!

Hi,
I ran the optic.F code, it only said,
"scanning POSCAR, KPOINTS and OPTIC
reading KPOINTS and optic"
JDOS and EPS were not created! I have no error complain. What could be wrong with the output part?

Thank you.

Hi,
Finally, managed to solve the problem! Ciao.

I am a new vasp user got the same problem as lcyin,
forrtl: severe (36): attempt to access non-existent record, unit 20, file /pfs/nobackup/home/t/tarafder//optics/OPTIC
Image PC Routine Line Source
optics 00000000005495F2 Unknown Unknown Unknown
optics 00000000005487F2 Unknown Unknown Unknown
optics 0000000000505886 Unknown Unknown Unknown
optics 00000000004C9F91 Unknown Unknown Unknown
optics 00000000004C987E Unknown Unknown Unknown
optics 00000000004E0859 Unknown Unknown Unknown
optics 00000000004DE64E Unknown Unknown Unknown
optics 0000000000417F13 Unknown Unknown Unknown
optics 000000000040BFEB Unknown Unknown Unknown
optics 0000000000403342 Unknown Unknown Unknown
libc.so.6 000000341AA1D974 Unknown Unknown Unknown
optics 0000000000403269 Unknown Unknown Unknown

Please help me !!

Regards
Kartick Tarafder

I got the same message.
Can anyone suggest me a way to fix the problem?
Thanks,
Giacomo


[giacomo@augustus TRY_DIELECTRIC_FUNC]$ /home/giacomo/src/vasp_optics/./optics
scanning POSCAR, KPOINTS and OPTIC
reading KPOINTS and OPTIC
forrtl: severe (36): attempt to access non-existent record, unit 20, file /raid/rc_home/giacomo/TRY_DIELECTRIC_FUNC/OPTIC
Image PC Routine Line Source
optics 0000000000D9FCEB Unknown Unknown Unknown
optics 0000000000D9E1CA Unknown Unknown Unknown
optics 0000000000D7638C Unknown Unknown Unknown
optics 0000000000D4450A Unknown Unknown Unknown
optics 0000000000D4416B Unknown Unknown Unknown
optics 0000000000D58915 Unknown Unknown Unknown
optics 0000000000D57372 Unknown Unknown Unknown
optics 000000000041DF9D Unknown Unknown Unknown
optics 00000000004141F1 Unknown Unknown Unknown
optics 00000000004106AA Unknown Unknown Unknown
libc.so.6 0000003E23C1C3FB Unknown Unknown Unknown
optics 00000000004105EA Unknown Unknown Unknown

Has anyone any suggestion to give me? I also tried to contact personally several times Prof. Furthmueller but unsuccessfully.

The behaviour is weird since for very similar systems the code sometimes works someother it does not.

In other words, for a sheet of TiO2 doped with N the code works. For the undoped case (thus a semiconductor, not a metallic system), it does not.

Thanks a lot.
G

Hey?!?! Is there anyone in? :-)

[quote="adebayo"]Hi,
Finally, managed to solve the problem! Ciao.[/quote]

Hi Ciao,

How did you solve the problem?

Thanks in advance!
Isabel

Did anyone able to solve this issue. I am having this same message "forrtl: severe (36): attempt to access non-existent record, unit 20 "
Thanks for your help in advance.

Is real and imaginary dielectric function written in the OUTCAR file any different what you get by from OPTIC by running optics code?
Thanks