Molcas Forum

federico2099

Member

Registered: 2021-07-20

Posts: 10

Error: RunFile label BirthCertificate

Hi guys, I hope you are doing well.

I am trying to get the minimum for a S1/S0 crossing and I get the following error message which I don't understand.

  Input file to MOLDEN was generated!


  Input file to MOLDEN was generated!


  Input file to MOLDEN was generated!


  Input file to MOLDEN was generated!


  Input file to MOLDEN was generated!

###############################################################################
 ###############################################################################
 ###                                                                                                                                                                          ###
 ###                                                                                                                                                                          ###
 ###    RunFile label BirthCertificate                                                                                                                             ###
 ###    was used      218 times                                                                                                                                    ###
 ###                                                                                                                                                                          ###
 ###                                                                                                                                                                          ###
 ###############################################################################
 ###############################################################################
--- Stop Module: rasscf at Fri Sep 10 18:45:15 2021 /rc=_RC_NOT_CONVERGED_ ---
*** files: molcas.rasscf.molden molcas.rasscf.molden.1 molcas.rasscf.molden.3 molcas.rasscf.molden.2 molcas.rasscf.molden.4 molcas.RasOrb molcas.RasOrb.4 molcas.RasOrb.3
           molcas.RasOrb.1 molcas.RasOrb.2 molcas.SpdOrb.3 molcas.SpdOrb.2 molcas.SpdOrb.1 molcas.SpdOrb.4 xmldump
    saved to directory /data/scratch/btx721/Projects/SH_w_fromgame/Norbornadiene_Test/Gas-phase_Opt/CI
--- Module rasscf spent 1 minute 53 seconds ---

>>> END DO

    Timing: Wall=365.96 User=348.15 System=17.41

Do you know what could be the cause of that?

This is how the input file looks like

&GATEWAY
 coord=geom.xyz
 basis=ANO-S-VDZP
 Group=Nosymm
 RICD
Constraints
   a = Ediff
  Value
   a = 0.000
End of Constraints

>>> Do while

&SEWARD
 DoAnalytical


>>> If ( Iter = 1 ) <<<
 &SCF
>>> EndIf <<<

&RASSCF
 FileOrb=$Project.RasOrb
 Spin=1
 nActEl = 4
 RAS2 = 4
 CiRoot = 4 4 1
 RlxRoot=1
 Outorbital
&ALASKA
 PNEW
>>COPY $WorkDir/$Project.RunFile $WorkDir/RUNFILE2

&RASSCF
FileOrb=$Project.RasOrb
Spin= 1; Nactel=4; Ras2= 4
CiRoot = 4 4 1
RlxRoot=2
&ALASKA
PNEW

&SLAPAF
 ThrShld=1D-8,1D-6
 Iterations=50

>>> Enddo

And this is how I am running the program

module load openmolcas

export I_MPI_HYDRA_BOOTSTRAP=fork
export MOLCAS_WORKDIR=${TMPDIR}
export MOLCAS_PROJECT=molcas
export MOLCAS_MEM=16000
export MOLCAS_MOLDEN=ON
export MOLCAS_MAXITER=500
export MOLCAS_PRINT=verbose



pymolcas -np ${NSLOTS} $MOLCAS_PROJECT.input -f


cp $TMPDIR/* /data/scratch/btx721/Projects/SH_w_fromgame/Norbornadiene_Test/Gas-phase_Opt/CI

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Error: RunFile label BirthCertificate

That's not an error, it's a warning (useful only to developers, if they want to maybe improve performance). The "error" is the return code: rc=_RC_NOT_CONVERGED_. Apparently a RASSCF calculation didn't converge.