From owner-nwchem-users@emsl.pnl.gov Wed May 17 11:11:44 2006
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Date: Wed, 17 May 2006 11:07:44 -0700
From: "Valiev, Marat" <marat.valiev@pnl.gov>
Subject: RE: [NWCHEM] ga_iter_lsolve: convergence stagnant ... aborting solve
To: YingXiong@uky.edu, nwchem-users@emsl.pnl.gov
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It is probably ok. I could say more if you send input/output file.


Best regards,

**********************************************
* Marat Valiev                               *
* Senior Research Scientist                  *
* Molecular Sciences Software Group (NWChem) *
* MSIN:K8-91                                 *
* (509)376-2514 Fax(509)376-0420             *
* marat.valiev@pnl.gov                       *
**********************************************
-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Ying Xiong
Sent: Wednesday, May 17, 2006 10:01 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] ga_iter_lsolve: convergence stagnant ... aborting solve

Dear sir,
   I am doing QM/MM calculation with NWChem program. Optimizatin and frequency calculation was performed. However, when I check the output file, there is a sentence:"  ga_iter_lsolve: convergence stagnant ... aborting solve". In fact, optimization and frequency calcution had been completed. So I don't know whether this sentence doesn't matter.

   Any suggestion will be appreciated!  

　　　　　　　　Ying Xiong
　　　　　　　 2006-05-16