[Wien] LOPW error
delamora
delamora at unam.mx
Tue Mar 1 01:05:52 CET 2016
Dear WIEN2k community,
I made a simple hexagonal cell with Gd and O;
-------------------------
Title
H LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
6.614044 6.614044 10.960416 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
Gd NPT= 781 R0=0.00001000 RMT= 2.40 Z: 64.0
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.40000000
O NPT= 781 R0=0.00010000 RMT= 1.96 Z: 8.0
----------------------------
and I get;
------------
runsp -i 1
LAPW0 END
LOPW - Error
> stop error
----------
tail -7 Gd-sup.output1up
allocate HS 0.0 MB
allocate Z 0.0 MB
:WAR : LOPW-exhausted for atom 1 PASS 1 had to reduce check 0.010000
:WAR : LOPW-exhausted for atom 1 PASS 2 had to reduce check 0.005000
:WAR : LOPW-exhausted for atom 1 PASS 3 had to reduce check 0.002500
:WAR : LOPW-exhausted for atom 1 PASS 4 had to reduce check 0.001250
:WAR : LOPW-exhausted for atom 1 PASS 5 had to reduce check 0.000625
----------------
What is this error and how to avoid it.
My intention is to study the Gd-O interaction as individual atoms, not as a crystal.
Thanks
Pablo
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