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 <[email protected]>
wrote:
On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma <[email protected]> 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
NiZn1.scf.in
Description: Binary data
NiZn1.scf.out
Description: Binary data
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