yes I tried it but it shows ERRORS about the NN distances............................... .............--------------------------------------------------------------------<br>Date: Thu, 19 Jul 2012 14:24:46 +0800 (SGT)<br>
From: Jameson Maibam <<a href="mailto:j.maibam_official@yahoo.com">j.maibam_official@yahoo.com</a>><br>
Subject: Re: [Wien] Initializing Problem<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
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<br>
Have you tried set automatically rmt. reduce it by 3-4%.<br>
Jameson Maibam<br>
Assam University<br>
<br>
<br>
______________________________<div id=":14k">__<br>
From: Sudipta Kanungo <<a href="mailto:kanungo.phy@gmail.com">kanungo.phy@gmail.com</a>><br>
To: <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
Sent: Thursday, 19 July 2012 11:40 AM<br>
Subject: [Wien] Initializing Problem<br>
<br>
<br>
<br>
I am facing a problem in initializing<br>
stage. In the step of selecting energy to separate core &<br>
valence, even a selecting the maximum allowed energy -10.0 ry , shows<br>
WARNING.<br>
<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
SELECT ENERGY to separate<br>
core and valence states:<br>
recommended: -6.0 Ry<br>
(check how much core charge leaks out of MT-sphere)<br>
-10.0<br>
LSTART ENDS<br>
0.586u 0.047s 0:06.98<br>
8.8% 0+0k 0+0io 0pf+0w<br>
WARNING !!!! For good<br>
atomic total energies you<br>
WARNING !!!! For good<br>
atomic total energies you<br>
WARNING !!!! For good<br>
atomic total energies you<br>
WARNING !!!! For good<br>
atomic total energies you<br>
WARNING !!!! For good<br>
atomic total energies you<br>
check in<br>
ZnVOPO.outputst how much core charge leaks out<br>
eventually you need<br>
to select a smaller ECORE or larger spheres<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
But in the case.outputst file maximum leaked charge is<br>
0.0063 in one element and others are? less than 0.000003.?<br>
<br>
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
?TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:<br>
? 0.000000000000000E+000<br>
?TOTAL CORE-CHARGE:?????????????????? 10.000000<br>
?TOTAL CORE-CHARGE INSIDE SPHERE:???? 10.000000<br>
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000000<br>
------------------------------------------------------------------------------------------------<br>
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:<br>
? 0.000000000000000E+000<br>
?TOTAL CORE-CHARGE:?????????????????? 10.000000<br>
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 9.999997<br>
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000003<br>
------------------------------------------------------------------------------------------------<br>
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:<br>
? 0.000000000000000E+000<br>
?TOTAL CORE-CHARGE:??????????????????? 4.000000<br>
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 3.993674<br>
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.006326<br>
---------------------------------------------------------------------------------------------<br>
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:<br>
? 0.000000000000000E+000<br>
?TOTAL CORE-CHARGE:??????????????????? 2.000000<br>
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 1.999998<br>
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000002<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
Also it recommend to decrease the<br>
energy further [which is not possible] or increase RMT.<br>
But when I am trying to increase the<br>
RMT, even an increase of 0.01 in RMT {1.38 is increased to<br>
1.39} shows an error in the distance among the atoms.<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
ATOM 4 O 4<br>
ATOM 3 P 3<br>
RMT( 4)=1.38000 AND RMT( 3)=1.39000<br>
SUMS TO 2.77000 LT.<br>
NN-DIST= 2.96517<br>
<br>
ERROR !!!!!!!!!!!!!!!<br>
RMT( 5)=1.38000 AND RMT( 3)=1.39000<br>
SUMS TO 2.77000 GT<br>
NNN-DIST= 2.76940<br>
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
So can you suggest me any way out of<br>
this problem.<br>
</div><br clear="all">-----------------------------------------------------------<br><br>-- <br><div>++++++++++++++++++++++++++++++++++++</div>
<div>Sudipta Kanungo<br>Senior Research Fellow<br>Computational Material Science Division<br>S.N Bose National Centre for Basic Sciences<br>Block-JD, Sector-III ,Salt Lake<br>West Bengal. India</div><br>