[Wien] reply

[Sudipta Kanungo]

yes I tried it but it shows ERRORS about the NN
distances...............................
.............--------------------------------------------------------------------
Date: Thu, 19 Jul 2012 14:24:46 +0800 (SGT)
From: Jameson Maibam <j.maibam_official at yahoo.com>
Subject: Re: [Wien] Initializing Problem
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
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        <1342679086.29013.YahooMailNeo at web192204.mail.sg3.yahoo.com>
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Have you tried set automatically rmt. reduce it by 3-4%.
Jameson Maibam
Assam University


______________________________
__
 From: Sudipta Kanungo <kanungo.phy at gmail.com>
To: Wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, 19 July 2012 11:40 AM
Subject: [Wien] Initializing Problem



I am facing a problem in initializing
stage. In the step of selecting energy to separate core &
valence, even a selecting the maximum allowed energy -10.0 ry , shows
WARNING.

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 SELECT ENERGY to separate
core and valence states:
recommended: -6.0 Ry
(check how much core charge leaks out of MT-sphere)
-10.0
LSTART ENDS
0.586u 0.047s 0:06.98
8.8%    0+0k 0+0io 0pf+0w
WARNING !!!! For good
atomic total energies you
WARNING !!!! For good
atomic total energies you
WARNING !!!! For good
atomic total energies you
WARNING !!!! For good
atomic total energies you
WARNING !!!! For good
atomic total energies you
check in
ZnVOPO.outputst  how much core charge leaks out
eventually you need
to select a smaller ECORE or larger spheres
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

But  in the case.outputst file maximum leaked charge is
0.0063 in one element and others are? less than 0.000003.?

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

?TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:
? 0.000000000000000E+000
?TOTAL CORE-CHARGE:?????????????????? 10.000000
?TOTAL CORE-CHARGE INSIDE SPHERE:???? 10.000000
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000000
------------------------------------------------------------------------------------------------
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:
? 0.000000000000000E+000
?TOTAL CORE-CHARGE:?????????????????? 10.000000
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 9.999997
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000003
------------------------------------------------------------------------------------------------
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:
? 0.000000000000000E+000
?TOTAL CORE-CHARGE:??????????????????? 4.000000
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 3.993674
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.006326
---------------------------------------------------------------------------------------------
TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE:
? 0.000000000000000E+000
?TOTAL CORE-CHARGE:??????????????????? 2.000000
?TOTAL CORE-CHARGE INSIDE SPHERE:????? 1.999998
?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000002
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Also it recommend to decrease the
energy further [which is not possible] or increase RMT.
But when I am trying to increase the
RMT, even an increase of 0.01 in RMT {1.38 is increased to
1.39} shows an error in the distance among the atoms.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 ATOM  4  O 4
ATOM  3  P 3
RMT(  4)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000  LT.
NN-DIST= 2.96517

ERROR !!!!!!!!!!!!!!!
RMT(  5)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000 GT
NNN-DIST= 2.76940
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

So can you suggest me any way out of
this problem.

-----------------------------------------------------------

-- 
++++++++++++++++++++++++++++++++++++
Sudipta Kanungo
Senior Research Fellow
Computational Material Science Division
S.N Bose National Centre for Basic Sciences
Block-JD, Sector-III ,Salt Lake
West Bengal. India
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