[Wien] Initializing Problem

[Sudipta Kanungo]

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.

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 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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