Molcas Forum

chiteo

Member

Registered: 2016-01-08

Posts: 5

[SOLVED] Localisation Problem

Hello,

I'm trying to Localize my CASSCF orbitals using Localisation. To do that, I read .JobIph file from the previous CASSCF calculation but I have an error.

My input is:

>>COPY /home/talotta/rupy4clno/CASSCF/cas13_stv4_cd_nosym_sing/loc/cas13_stv4_cd_nosym.JobIph $Project.JobIph
&GATEWAY
 BASLIB = /home/talotta/rupy4clno
 coord= geom.xyz
 Basis= VTZP,Ru.ECP.STUTTGART.8s7p6d1f.6s5p3d1f.
 Group= nosym
&SEWARD
 LOW Cholesky
>>LINK $Project.JobIph INPORB
&LOCALISATION
 Cholesky
 All
>>COPY $Project.LocOrb $SLURM_SUBMIT_DIR/$Project.LocOrb
>>COPY $Project.local.molden $SLURM_SUBMIT_DIR/$Project.local.molden

with output file:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Localisation with 2000 MB of memory
                                              at 15:45:28 Fri Feb 12 2016
                                Parallel run using   4 nodes, running replicate-data mode
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: rdVec_                                                     ###
 ###                                                                         ###
 ###                                                                         ###
 ###    INPORB file in old format                                            ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
MOLCAS error: Terminating!, code = 128
MOLCAS error: Terminating!, code = 128
--- Stop Module:  localisation at Fri Feb 12 15:45:28 2016 /rc= _INTERNAL_ERROR_ ---

         Some internal inconsistency of the code was detected

Non-zero return code - check program input/output
--- Stop Module:  auto at Fri Feb 12 15:45:28 2016 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 3 minutes and 45 seconds

How to solve that?

Thhanks

Last edited by chiteo (2016-02-15 11:40:59)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] Localisation Problem

The JobIph file is not an orbitals file (it contains orbitals, readable by some programs, but it's not the "INPORB" format). You want to use the RasOrb file that was created by RASSCF. If you don't have that file, you can run a dummy RASSCF calculation, using your JobIph as input and using the OrbOnly keyword.