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<p>I meant; I was doing Gd + H2O with r*k max=2 which is OK, <br>
</p>
<p>but for Gd+O it is too small, so I put r*k max=7 and it ran OK</p>
<p>Thank you for your question</p>
<p><br>
</p>
<p><span> </span><span> </span><span> </span>Pablo<br>
</p>
<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> lunes, 29 de febrero de 2016 06:39 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] LOPW error</font>
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<p>I was doing H2O and I had r*k max =2 which is too low...</p>
<p>so I put r*k max=7 and it ran</p>
<p>Thank you<br>
</p>
<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks@gmail.com><br>
<b>Enviado:</b> lunes, 29 de febrero de 2016 06:10 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] LOPW error</font>
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<p dir="ltr">What rkmax?</p>
<div class="gmail_quote">On Feb 29, 2016 6:07 PM, "delamora" <<a title="Ctrl+Haga clic o pulse para seguir el vínculo" href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
Dear WIEN2k community,<br>
I made a simple hexagonal cell with Gd and O;<br>
-------------------------<br>
Title<br>
H LATTICE,NONEQUIV.ATOMS: 2<br>
MODE OF CALC=RELA unit=ang<br>
6.614044 6.614044 10.960416 90.000000 90.000000120.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Gd NPT= 781 R0=0.00001000 RMT= 2.40 Z: 64.0<br>
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.40000000<br>
O NPT= 781 R0=0.00010000 RMT= 1.96 Z: 8.0<br>
----------------------------<br>
and I get;<br>
------------<br>
runsp -i 1<br>
LAPW0 END<br>
LOPW - Error<br>
> stop error<br>
----------<br>
tail -7 Gd-sup.output1up<br>
allocate HS 0.0 MB<br>
allocate Z 0.0 MB<br>
:WAR : LOPW-exhausted for atom 1 PASS 1 had to reduce check 0.010000<br>
:WAR : LOPW-exhausted for atom 1 PASS 2 had to reduce check 0.005000<br>
:WAR : LOPW-exhausted for atom 1 PASS 3 had to reduce check 0.002500<br>
:WAR : LOPW-exhausted for atom 1 PASS 4 had to reduce check 0.001250<br>
:WAR : LOPW-exhausted for atom 1 PASS 5 had to reduce check 0.000625<br>
----------------<br>
What is this error and how to avoid it.<br>
My intention is to study the Gd-O interaction as individual atoms, not as a crystal.<br>
Thanks<br>
<br>
Pablo<br>
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