[Wien] orb mom

Bhagawan Sahu brsahu at physics.utexas.edu
Mon Jul 11 18:27:34 CEST 2005


Dear Prof. Blaha,

 I tried

x lapwdm -c -so -up in a directory where I selfconsistencly 
calculated Pt atom in a large box (GGA, PAW, 28 Bohr size,
2.8 RMT, 1-kpt, Smearing method =temperature smearing, sigma
=0.0002 Ry) with

init_lapw
runsp_lapw -in1new
save_lapw casesp
runsp_lapw -so (without -in1new)---> could converge and self
consistency achieved.

then in the same directroy with case.indmc 

-9.0                      Emin cutoff energy
1                       number of atoms for which density matrix is 
calculated
1  1  2      index of 1st atom, number of L's, L1
0 0           r-index, (l,s)index

I invoked 
x lapwdm -c -so -up

but it gives terminal output error:

nput/Output Error 153: Input file ended

   In Procedure: atpar
        At Line: 45

      Statement: Unformatted READ
           Unit: 9
   Connected To: /tmp/gga.vectorsoup
           Form: Unformatted
         Access: Sequential
Records Read   : 0
Records Written: 0

the case.scfdmup file has only this:

spin-polarized + s-o calculation, M||  0.000  0.000  1.000


it seems it is still is trying to get case.vectorsoup file
from tmp directory.

sahu



More information about the Wien mailing list