[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
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