[Wien] SCAN

[Peter Blaha]

You did a non-scf SCAN calculation. I.e. you have used the density 
(potential) of the PBE calculation, only the Exc energy is calculated 
with SCAN instead of PBE.

Thus, only a change in E-tot, but not in the bands, DOS, ...

For scf meta-GGA calculations please follow the UG.

Am 05.09.2024 um 13:48 schrieb Lyudmila Dobysheva via Wien:
> Dear all,
> I wanted to compare the effect of SCAN compared to PBE. But I didn't 
> find the difference that I expected. The system is organometallic compound.
> So, I have some doubts on if I've made everything in the correct way. 
> Could you please check it?
> 1. I did an SCF calculation with PBE and saved it in a directory.
> 2. I copied the case.inm_tau and made one iteration to generate 
> case.tau* files.
> 3. I saved the result in a directory in order to clean temporary files 
> (broyd and others).
> 4. I changed XC_PBE to XC_SCAN in case.in0 and put to calculation. It 
> took only three iterations in few different cases.
> 
> Could some necessary files be removed at stage 3? I think that only tau* 
> files are needed.
> 
> Best regards,
> Lyudmila Dobysheva
> ------------------
> http://ftiudm.ru/content/view/25/103/lang,english/
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
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