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QE Maillist
QE Maillist
9:38 AM
users: Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
posted on March 03, 2023

2023/03/03 -- Iurii TIMROV via users

 
 
2 hours later…
QE Maillist
QE Maillist
11:48 AM
users: Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
posted on March 03, 2023

2023/03/03 -- Iurii TIMROV via users

users: Re: [QE-users] Are my PBE0 calculations running correctly?
posted on March 03, 2023

2023/03/03 -- Kazume NISHIDATE

 
 
3 hours later…
Camilla
Camilla
2:27 PM
@NikeDattani Oh thank you. Can you share the link of the tutorials please?
 
EspressoFinder
EspressoFinder
2:43 PM
0
Q: How to calculate lattice parameter?

CamillaAfter 'vc-relax' calculation I got the cell parameters in the picture bellow. I want to mention that my ibrav=1. I think the optimized lattice parameter in this case is A=11.44879234*1.006676454 .But I'm not sure because I don't know if I have to include the number 0.000089189 . Can someone corre...

density-functional-theory quantum-espresso one-topic-per-answer physical-properties-of-materials cell-optimization
 
Earman
Earman
3:08 PM
@Camilla I have added an answer to your question. Let me know if you want further clarification. BTW, you can always upload the full/relevant parts of the input/output file. It would be helpful to know what was your cell freedom or what are the lattice vectors to understand your problem
Also, check out the answer to this question where @HemanthHaridas provided a nice python code to analyze the cell parameters from the output file
 
 
3 hours later…
Nike Dattani
Nike Dattani
5:46 PM
@Camilla you would have to email info@hpqc.org or nike@hpqc.org or somebody that can give you permission to get an account on those supercomputers. The tutorials are no relevant for people without access to supercomputers.
 

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