I meant; I was doing Gd + H2O with r*k max=2 which is OK,
but for Gd+O it is too small, so I put r*k max=7 and it ran OK
Thank you for your question
Pablo
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora
<delam...@unam.mx>
Enviado: lunes, 29 de febrero de 2016 06:39 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] LOPW error
I was doing H2O and I had r*k max =2 which is too low...
so I put r*k max=7 and it ran
Thank you
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks
<laurence.ma...@gmail.com>
Enviado: lunes, 29 de febrero de 2016 06:10 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] LOPW error
What rkmax?
On Feb 29, 2016 6:07 PM, "delamora" <delam...@unam.mx<mailto:delam...@unam.mx>>
wrote:
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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