[Wien] LOPW error

[delamora]

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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at 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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks at 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" <delamora at unam.mx<mailto:delamora at 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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