[Wien] FW: Error in lapw_mini

[Ghosh SUDDHASATTWA]

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Monday, July 12, 2010 10:32 AM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] Error in lapw_mini

 

Dear Xavier, 

Thank you for the mail. In fact, I had used the option after I saved the
structure file. I had initialized SCF before I did geometry optimization. If
there was a problem in the overlapping spheres, x nn would have given an
error during SCF. It did not, and SCF converged in 21 cycles. SCF also
converged with spin orbit coupling. Only during mini_lapw, I am getting this
error. 

I am quite confused as there wasn’t any error during SCF initialization. 

 

Thank you 

SG 

 

 

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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rocquefelte
Sent: Monday, July 12, 2010 10:17 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in lapw_mini

 

Dear Ghosh,

You have to reduce your RMT before doing a geometry optimization. 
For this purpose use the following tool in Structgen:

"set automatically RMT and continue editing "

Regards

Xavier



Ghosh SUDDHASATTWA a écrit : 

Dear Wien2k users, 

I have got an error during lapw_mini

'NN' - overlapping spheres

 'NN' - RMT(   5)=2.34000 AND RMT(   8)=2.34000

 'NN' - SUMS TO 4.68500 WITHIN  0.00500 OF NNN-DIST= 4.68272

 

There are 8 inequivalent atoms in the monoclinic lattice. The case.inM looks
like 

NEW1 1.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius

1.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    3 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    4 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    5 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    6 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    7 Generated by pairhess

1.0 0.0 1.0 1.0   #Atom    8 Generated by pairhess

 

I had changed the PORT option to NEW1 option since in the former case, I got
the message that “forces/energies may be inconsistent”

In NEW1 option also, the error on overlapping spheres had come. I had done
the initialization with and without (using in1new switch) spin orbit
coupling. 

Can anybody tell me as to what could be wrong in this and how to correct it.


 

With the best regards 

Suddhasattwa 

 

 

 
 
 





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