[Pw_forum] the magnetizan calculation

[Eyvaz Isaev]

Hi, 

I calculate one of metal-organic moleculer use  vasp and pwscf, with the same gaussianoccupancy, 

Actually I did not understand what is "gaussianoccupancy". I can not remember such a kind keyword neither in VASP, nor in PWSCF. If you mean gaussian broadening, that is not correct, SIGMA in VASP is in eV, but degauss in PWSCF is in Ry. 
Restart your calculations using the tetrahedra method for both VASP and PWSCF. 

but the pwscf can't give the net magmom,while vasp can.
It seems the PWSCF is weak to deal with the metal-organic system.does
anyone agree?

A while ago I had another case: there was a net magnetism using PWSCF, but not using VASP. 
It seems, finally they gave similar results.
So, I think  your fail  is actually connected to details of your calculations.

Because of that VASP and PWSCF are based on the same theoretical background (DFT, pseudopotentials) I do not agree that VASP can deal with metallo-organic systems, and PWSCF can not. 
Of course, there are specific properties, as example NMR, you can not   calculate using ultrasoft pseudopotentials implemented in current Quantum Espresso (QE), but  things are in progress  
 and PAW potentials eventually  will be implemented in QE, too.  

By the way, it was discussed before in the forum, that a user has to specify his/her name, at least, nickname. Unfortunately, this is not the case and I (presumably other participants of the forum) noticed there was lots of mails without  a name/nickname.

Bests,
Eyvaz.





 
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