[Wien] AFM calculation of superlattice
Dear Peter Blaha, I'm sorry to post my email to your private I do some calcultions for the Co4/Cu4/Ni4 superlattices. But the result of the AFM calculation is unpre dictable. I modify the Ni in *.in1c Ni Ar 3 5 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N === spin flipped 3,-3,3.0 N === spin flipped 4,-1,1.0 N 4,-1,1.0 N The moments of the first three Ni layers become negative, but the fourth Ni layer remain plus . I have changed the spin of the Ni atom and the moment must be negative as expected. I try several times and the result remains the same. Any suggestion will be ok ! ljqian -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091009/de27ff86/attachment.htm
[Wien] Eigenvectors
I have some short questions: I am looking for the eigenvalues and eigenvectors at the high symmetry points. using WFPRI in case.in1 produces an ASCII case.vec file in addition to the binary case.vector that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ? (Note: the manual tells the output goes to case.output1, but this was changed obviously) WFPRI is not an option for case.inso How is the binary file case.vectorso organised Is there an easy way to extract the eigenvalues from case.vectorso ? Thanks Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz
[Wien] AFM calculation of superlattice
I do not know about this particular system. However, one cannot always force any arbitrary magnetic configuration, in particular not for metallic systems. While I cannot say if your result is correct, in principle it could be ok. On interfaces quite different magnetic order may occur than in the bulk. (You did not say how the spin of Co is set up (and comes out). You may retry, but start out with atomic moments which are closer to the final bulk moments (eg. don't start Ni with 2 mB, but only 1) or introduce also some small s-moment. qianlijie84 schrieb: Dear Peter Blaha, I'm sorry to post my email to your private I do some calcultions for the Co4/Cu4/Ni4 superlattices. But the result of the AFM calculation is unpre dictable. I modify the Ni in *.in1c / Ni Ar 3 5 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N === spin flipped 3,-3,3.0 N === spin flipped 4,-1,1.0 N 4,-1,1.0 N/ / /The moments of the first three Ni layers become negative, but the fourth Ni layer remain plus . I have changed the spin of the Ni atom and the moment must be negative as expected. I try several times and the result remains the same. Any suggestion will be ok ! ljqian 09??3D http://allyes.nie.163.com/main/adfclick?db=afaniebid=1254,611,23cid=145,4,1sid=1351show=ignoreurl=http://tx2.163.com/fab.html ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] Eigenvectors
I am looking for the eigenvalues and eigenvectors at the high symmetry points. using WFPRI in case.in1 produces an ASCII case.vec file in addition to the binary case.vector that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ? (Note: the manual tells the output goes to case.output1, but this was changed obviously) The WFPRI still goes also to output1. You should see the list of K-vectors + coefficients and from this it should be obvious how case.vect is organized. WFPRI is not an option for case.inso How is the binary file case.vectorso organised Is there an easy way to extract the eigenvalues from case.vectorso ? You have to print the eigenvectors in either lapwso (or lapw2 (when it reads the coefficients in readvec). They have the same organization as non-so vectors, but of course each eigenvalue has a spin-up and dn vector. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
