[QE-users] A problem with the generation of SCAN pseudopotential

[jiu_hu_bd]

Hello, 
 
I have a problem with the generation of SCAN  pseudopotential. 
 
I want to use SCAN functional to simulate the properties of some compounds containing 3d electrons. Unfortunately, no matter from the Yi Yao's homepage or the qe web, I can't find the SCAN pseudopotential I need. I also tried to generate SCNA pseudopotential by modifying the atomic software contained in the qe, but failed. So I have three questions: 
 
First, the atomic module can use the SCAN functional to calculate the all-electron wave function, but it cannot generate the SCAN pseudopotential. What is the reason?, For this, I checked the source code, but did not understand this. If we want to generate SCAN pseudopotential by modifying atomic code, how to do it? 
 
Secondly, there are statements about meta-GGA pseudopotential generation in the manual of atomic, which mentions: "Currently, atomic does not allow PP generation with meta-GGA (TPSS) or hybrid functions For the former, an old version of atomic, modied by Xiaofei Wang, is available." I want to know, where can I get the old version of atomic code that can generate SCAN pseudopotential mentioned in the manual? 
 
Third, is there any other code that can do it? 



 
I would be very grateful for any suggestions. 



 
Best Regards,
 
Jiu Hu




Jiu Hu, PhD student
LZTU
LanZhou, China




 
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