Dear all,

I have tried to perform some calculations with the MODEL SAOP option.
Although in my inputs all the fragments were all-electron I always had
error messages. So I have tried with a single atom (But the problem
still remains). Here it is the input:

#!/bin/sh

rm logfile TAPE* t21*

PROG=$ADFBIN/adf

$PROG -n 1 <<EOF >adf.res1
  create F file=$ADFRESOURCES/TZP/F
EOF

mv TAPE21 $ADF/Pruebas/t21.f

$PROG -n 1 <<EOF>atomo.res
 title Fluorine
  
 atoms
 1. F 0 0 0
 end
    
 fragments
 F t21.f
 end

 symmetry
  
 charge 0 1

 unrestricted
 
 integration 5.0

 scf
 mixing 0.2
 iterations 100
 end
 
 xc
 model saop
 end
 
endinput

EOF

rm t21* TAPE*

exit

And Here it is the logfile:

<Nov10-2003> <21:16:15> ADF 2003.01 RunTime: Nov10-2003 21:16:15
<Nov10-2003> <21:16:15> (TiO6)9- Oh in Al2O3
<Nov10-2003> <21:16:15> RunType : SINGLE POINT
<Nov10-2003> <21:16:15> Net Charge: 0 (Nuclei minus Electrons)
<Nov10-2003> <21:16:15> Spin polar: 1 (Spin_A minus Spin_B electrons)
<Nov10-2003> <21:16:15> Symmetry : ATOM
<Nov10-2003> <21:16:15> >>>> FRAGM
<Nov10-2003> <21:16:15> >>>> CORORT
<Nov10-2003> <21:16:15> >>>> FITINT
<Nov10-2003> <21:16:16> >>>> CLSMAT
<Nov10-2003> <21:16:16> >>>> ORTHON
<Nov10-2003> <21:16:16> >>>> CRTP12
<Nov10-2003> <21:16:16> >>>> GENPT
<Nov10-2003> <21:16:16> Acc.Num.Int.= 5.000
<Nov10-2003> <21:16:16> Block Length= 37
<Nov10-2003> <21:16:16> >>>> PTCOR
<Nov10-2003> <21:16:16> >>>> PTBAS
<Nov10-2003> <21:16:16> >>>> CYCLE
<Nov10-2003> <21:16:16> 1
<Nov10-2003> <21:16:16> 2 ErrMat 0.13060849 MaxEl 0.10229718
<Nov10-2003> <21:16:16> 3 ErrMat 0.09960121 MaxEl 0.08100816
<Nov10-2003> <21:16:16> 4 ErrMat 0.04513905 MaxEl -0.01440189
<Nov10-2003> <21:16:16> 5 ErrMat 0.00186254 MaxEl -0.00064614
<Nov10-2003> <21:16:17> 6 ErrMat 0.00025290 MaxEl 0.00009135
<Nov10-2003> <21:16:17> 7 ErrMat 0.00000292 MaxEl -0.00000134
<Nov10-2003> <21:16:17> 8 ErrMat 0.00000024 MaxEl -0.00000008
<Nov10-2003> <21:16:17> SCF converged
<Nov10-2003> <21:16:17> 9 ErrMat 0.00000000 MaxEl 0.00000000
<Nov10-2003> <21:16:17> Solutions with partially occupied orbitals may
not be
<Nov10-2003> <21:16:17> lowest in energy. You might consider lowering
the
<Nov10-2003> <21:16:17> symmetry in the input and explicitly
specifying integer
<Nov10-2003> <21:16:17> occupations. In that case always check that
you obtain
<Nov10-2003> <21:16:17> an aufbau solution.
<Nov10-2003> <21:16:17> Core orb. en. with MODEL xc pot not implemented
<Nov10-2003> <21:16:17> >>>> TOTEN
<Nov10-2003> <21:16:17> >>>> POPAN
<Nov10-2003> <21:16:17> >>>> DEBYE
<Nov10-2003> <21:16:17> >>>> AMETS
<Nov10-2003> <21:16:17> Bond Energy LDA -0.00767392 a.u.
<Nov10-2003> <21:16:17> Bond Energy LDA -0.20881802 eV
<Nov10-2003> <21:16:17> + GGA-X -0.01497879 a.u.
<Nov10-2003> <21:16:17> + GGA-X -0.40759385 eV
<Nov10-2003> <21:16:17> + GGA-XC -0.01508287 a.u.
<Nov10-2003> <21:16:17> + GGA-XC -0.41042602 eV
<Nov10-2003> <21:16:17> >>>> POPUL
<Nov10-2003> <21:16:17> NORMAL TERMINATION
<Nov10-2003> <21:16:18> END

Do you know anything about this?

Than you.
Received on 2003-11-13 15:11:17