[Pw_forum] request - Ni-Zn ferrite

[chaitanya varma]

 thank u sir,
when i checked atomic positionstwo atoms Fe- tetrahedral and Fe -octahedral sites are more, i deleted those twoand i selected zn_pbe_v1.uspp.F.UPFwhen i tried to run the filei got error
Error in routine cdiaghg (348):
S matrix not positive definite


     stopping ...i am herewith attaching input and output files.please let me know how to overcome such problems
sorry for inconvenience, i had one more question- when i tried to do LDA+U calculation with U(Fe)=4.5ev, U(Ni)=4evit says atomic wfcs are normalised for LDA+Ucan i know wfcs available with espresso which are normalised for LDA+U calculation
thank you
with kind regards

Chaitanya Varma M Assistant ProfessorDepartment of PhysicsGITGITAM UniversityIndia  


     On Tuesday, 21 July 2015 9:30 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
   

 

On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma <chvar81 at yahoo.co.in> wrote:


Warning: card          O     7.41521    7.41521    3.21396 ignored
Warning: card          O     3.08792    3.08792    7.28917 ignored


this may signal a serious error: you have listed more than "nat" atoms
 

     Error in routine read_ncpp (3):
     pseudo file is empty or wrong


the third pseudopotential has a problem: verify if
 

   ZnT   65.38200  Zn.pbe-d-hgh.UPF 


contains what you expect

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

  
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