[Wien] Overlapping Spheres, Spin Polarized Case

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I had initialized a case with Fm3m space group with 4 atoms per unit cell. I
started with volume optimization with the command 

runsp_lapw -ec 0.000001 -so -i 90 -p 

with 20 different case structures. I had used RMT reduction of 8% during the
structure initialization. 

Even though I created a structure with -24% change of the lattice
parameters, it did not reach the minimum energy. I then tried -25 % change
of the lattice parameters

There was an error in uplapw1.def 

**  Error in Parallel LAPW1

**  LAPW1 STOPPED at Tue Nov 9 12:57:04 IST 2010

**  check ERROR FILES!

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 'NN' - overlapping spheres

 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000

 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335

 

Now my question is that now, how do I get to the minimum?

1st option: Initialize again with around 20 % change in RMT 

 

Or can I do anything in the present SCF? 

As a lot of time has been spent in getting the energies of several structure
changes (without getting the minimum), is their any other method to get to
the minimum

 

Thanks 

Suddhasattwa 

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