[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST

[Ghosh SUDDHASATTWA]

Do the following 
1. Import the cif into struct file by using cif2struct 

2. use w2web to enter the atomic positions (do not enter Z) 

Check R0 in the struct file after initialization. 

Moreover, see the UG for entering data for rhombohedral systems. 

Convert the R-3m:r to R-3m:h using Bilbao server (alternative settings
program) and use the atomic positions accordingly

Cheers


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO
Sent: Monday, December 05, 2011 3:55 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Initialization issue with core leak out of sphere And RMT
Sums Greater than NN-DIST

Dear all,
I have been facing a few compounds that I am unable to do the initialization
(using w2web) for the calculation.

The problem is:
I was facing both "core leak out of sphere, and  RMT Sums Greater than
NN-DIST" at the same time.

A recent example: I am trying to do an calculation initialization on the
LuFe2O4  (R-3m group) crystal (cell parameters are from the Pearson's
Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree,
Theta=120 degree. Atomic positions:
O1: 0  0  0.1295 
Fe:  0  0  0.2141 
O2: 0  0  0.2914 
Lu:  0  0  0 
).

Using the WIEN default RMT values and the default ENERGY to separate core
and valence states (-6) , I was facing core electrons leak out of MT-sphere
message for all four atoms. So I go back to the <x start> step and change
the separation energy to the lowest possible value (-10 in this case) - if
going any lower than -10, I will be seeing the error message after running
<x start>, like these:

forrtl: severe (24): end-of-file during read, unit -4, file stdin
error: command   /home/wen/WIEN2K11/wien2k11install/lstart lstart.def
failed

So, the natural step I took next is to increase the RMT values for the atoms
correspondingly (according to each atom's core leak value). Then I am facing
an another problem:  If I am to increase the RMT values too large, then in
the <x nn> step I will be seeing errors like 

ERROR !!!!!!!!!!!!!!!
 RMT(  1)=0.53000 AND RMT(  1)=0.53000
 SUMS TO 1.06000 GT NNN-DIST= 0.84061

But if the RMT value is not increased enough then the core leaking message
will still be there.

So how would I solve such problems? I have been facing these for a few
compounds - for example, the other compound I tried was BiAlO3 which would
lead me to the same bottle-neck problem.

Is there an automatic approaching way that I can take to get rid of both
error message at the same time? For cases like these, if there is no
practical solution to the initialization would that means the unit cell
parameters were out of touch (reality)?

Thank you for reading. I have been searching the archive for a solution but
no luck.

Kind regards,
Wen

**********************************************************

Dr QiWen YAO
JSPS Fellow
Multifunctional Materials Group
Optical and Electronic Materials Unit
Environment and Energy Materials Research Division

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

**********************************************************

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