[Wien] SCAN

Lyudmila Dobysheva lyuka17 at mail.ru
Thu Sep 5 13:48:57 CEST 2024


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
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Russia
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