[Wien] Initializing Problem

[Jameson Maibam]

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

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120719/a5ae8492/attachment.htm>