Hello,
I'm trying to perform a calculation on a big complex of U3+.
I have a probleme of convergence in a single point calculation. After I cycle
SCF the programm stops without writing ERROR...
In the logfile everithings looks fine:
<Mar09-2001> <11:43:44> RunType : SINGLE POINT
<Mar09-2001> <11:43:44> Net Charge: 0 (Nuclei minus Electrons)
<Mar09-2001> <11:43:44> Spin polar: 3 (Spin_A minus Spin_B electrons)
<Mar09-2001> <11:43:44> Symmetry : NOSYM
<Mar09-2001> <11:43:44> >>>> FRAGM
<Mar09-2001> <11:43:47> >>>> CORORT
<Mar09-2001> <11:43:50> >>>> FITINT
<Mar09-2001> <11:46:53> >>>> ORTHON
<Mar09-2001> <11:47:17> >>>> CRTP12
<Mar09-2001> <11:47:18> >>>> GENPT
<Mar09-2001> <11:47:18> Acc.Num.Int.= 6.000
<Mar09-2001> <11:47:33> Block Length= 64
<Mar09-2001> <11:47:36> >>>> PTCOR
<Mar09-2001> <11:47:50> >>>> PTBAS
<Mar09-2001> <12:20:19> >>>> CYCLE
<Mar09-2001> <12:34:58> 1
<Mar09-2001> <12:51:21> 2 ErrMat 7.83277305 MaxEl 1.30538988

The only things that is written as error is a "floating point",but it happend
in the page
  
Vetere Valentina
Laboratoire de Reconnaissance Ionique
et Matériaux Moléculaires
DRFMC/SCIB (UMR CEA-CNRS-UJF 5046) Tél. 04 76 88 35 78
CEA-Grenoble Fax. 04 76 88 50 90
17 Rue des Martyrs e-mail:vetere_at_drfmc.ceng.cea.fr
38054 Grenoble Cedex 9 http://www-drfmc.cea.fr/SCIB/RI
Received on 2001-09-20 10:23:50