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Re^2: How to restart the SCF calculation? Input file example and command line example

Solntsev Pasha
solntsev@univ.kiev.ua


On Tue Feb 16 '10 7:31am, Veinardi Suendo wrote
-----------------------------------------------
>In my case (geometry optimization case), I just copied the coordinate of the last structure in the punch file and then put them into $DATA...$END in the new input file. After that I copied also its orbitals info in $VEC....$END from the punch file. Finally, I changed the  $GUESS GUESS=HUCKEL KDIAG=0 PRTMO=.TRUE. $END into  $GUESS GUESS=MOREAD NORB=330 KDIAG=0 PRTMO=.TRUE. $END, where 330 is the number of filled orbitals. I do hope it will help. I need verification also from Alex or Sanya for its validity.

I can recommend you to make a script. You need datagam software (available free)

$ datagam -G outputfile
# last coordinates will be saved to separate file
$ datagam -i VEC -1 PUNCH
#last $vec will be saved to VEC.last file
$ cat "COORDFILE_FROM_DATAGAM" >> inputfile
$ cat VEC.last >> inputfile

Then you need open input file and change $guess group and remove old initial coordinates.

Best, Pavel.

>===
> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INTTYP=HONDO
>  EXETYP=RUN MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
>  ITOL=30 D5=1 $END
> $SYSTEM TIMLIM=31536000 MEMORY=25000000 KDIAG=0 FASTF=.TRUE. $END
> $P2P p2p=.t. dlb=.t. xdlb=.t. mxbuf=2048 $END
> $SMP Call64=.t. httpar=.t. httalt=.t. $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
> $D5 D5=.TRUE. F7=.TRUE. G9=.TRUE. $END
> $GUESS GUESS=MOREAD NORB=330 KDIAG=0 PRTMO=.TRUE. $END
> $INTGRL SCHWRZ=.TRUE. NOPK=1 PACKAO=.TRUE. $END
> $SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6
>  EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
>  DIIS=.TRUE. SOSCF=.FALSE. $END
> $STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
> $DATA
>  ....
> $END
> $VEC
>  ....
> $END
>===

>Best regards,

>Veinardi

>On Wed Feb 3 '10 7:09pm, Patrick SK Pang wrote
>----------------------------------------------
>>Dear all,

>>Based on the manual, GUESS=MOREAD is used for restarting the SCF calculation. However, no examples for input files and command line are available. Could anyone give me suggestions?

>>Regards,

>>Patrick


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