<p dir="ltr">What rkmax?</p>
<div class="gmail_quote">On Feb 29, 2016 6:07 PM, "delamora" <<a 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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</blockquote></div>