Question about MAGMOM direction

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chenweiguang · #1 Post by **chenweiguang** » Thu Jul 06, 2006 1:41 pm

I want to consider the spin effection, and do a Non-collinear calculation.I know I need set the initial magmom for each ion in x,yand z direction respectively,but I don't know what kind of the direction (Direct or Cartesian)? ?!

In addiation,the total atoms number is 156 after extend the chemical unit cell for constructing magnetic unit cell.Only 48 atoms need to be considered the magmom,I don't know How to set magmom? ?! I had heard that the maximum numgber of characters is 256,it may exceed the limitation.

#2 Post by **admin** » Fri Jul 07, 2006 11:29 am

1) the direction of the MAGMOM's components are in cartesian co-ordinates
2) yes,the default version of subroutine RDATAB (in vasp.4.lib)
limits that string to 255 characters altogether. To be able to read
a longer string, please set
#define LONGCHAR
in subroutine RDATAB (drdatab.F) (in vasp.4.lib)
and re-compile the library and the code.
then the sting length is increased to 32767 characters

ucfb · #3 Post by **ucfb** » Fri May 18, 2007 9:30 am

So there is no way of writing the magmoms in the format n*(xyz) ?

#4 Post by **admin** » Fri May 18, 2007 11:20 am