[Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation

[Federico Iori]

Hi. 
Maybe you can compare your input with the one for Bi in the PSLibrary by Andrea Dal Corso. 

You can find it here: 
http://www.qe-forge.org/gf/project/pslibrary/ 


	
Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


----- Mensaje original -----

De: "meysam pazoki" <meysam.pazoki at gmail.com> 
Para: "PWSCF Forum" <pw_forum at pwscf.org> 
Enviados: Martes, 26 de Abril 2016 10:44:01 
Asunto: [Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation 

Dear All 

Hi! 

I am trying to make a full relativistic psudopotential for Bismuth by Atomic code. 
As far as i know there is no full relativistic psudopotential in the quantum esspresso website for Bismuth. 
All electron calculations was successful but I got an error from atomic : 

Error in routine ld1_setup (4): 
mismatched all-electron/pseudo occupations 

Here is my input file for ld1.x. I appreciate if you can help me to find a solution. 

Best Regards 
/Meysam 



&INPUT 

title= 'Bismuth full relativistic' 
zed= 83, 
iswitch=1, 
rel=2, 
dft='PBE', 
config='[Xe] 5d10 5f14. 6s2 6p3' 
rlderiv=2.90, eminld=-2.0, emaxld=2.3, deld=0.01, nld=5, 
iswitch=3 
/ 



&inputp 
pseudotype=2, nlcc=.true., lloc=1, 
file_pseudopw='Bi.pbe-fr-rrkj.UPF' 
/ 

7 
5D 3 2 0.00 -0.0 1.88 1.88 1.5 
5D 3 2 4.00 0.0 1.88 1.88 1.5 
5D 3 2 0.00 -0.0 1.88 1.88 2.5 
5D 3 2 6.00 0.0 1.88 1.88 2.5 
6S 1 0 2.00 0.0 1.79 1.79 0.5 
6P 2 1 0.00 -0.0 2.3 2.3 0.5 
6P 2 1 3.00 0.0 2.3 2.3 1.5 




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