Molcas Forum

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

[SOLVED] input not computing RASSI, GRID_IT and single_aniso

Hi Molcas team,
I am trying to calculate the temperature- and field-dependent magnetic properties as well as crystal field parameters and construction of the blocking barriers of single-molecule magnets using the single_aniso module. I also would like to plot some orbitals and graphs from my result (which is why I have the PLOT and the Grdi_IT part). However, after computing the RASSCF, the calculation stops without any error and without computing, neither single_aniso part nor the RASSI required to run the single_aniso. I am not sure what is wrong with my input, could some help check this input below? Thanks in advance.

&gateway
        RICD
        coord=Dy-complex.xyz
        Basis=ANO-RCC
        Group=Nosym
        AngM
         0.00000000        0.00000000       0.00000000  Angstrom
        AMFI
&SEWARD
&RASSCF
Spin
6
nActel
9 0 0
Inactive
42
Ras1
0
Ras2
7
Ras3
0
CIROOT
21 21 1
OrbL
ALL
ORBA
FULL
End Of Input
&GRID_IT
Title
rasgrid_plot
Select
1:35-52
End of Input
&RASSI  &END
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR  OF  JOBIPHS
1 21
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
SpinOrbit
EJOB
End of Input

&SINGLE_ANISO
Title
g tensor and magnetic susceptibility
MLTP
3
6 4 2
ZJPR
-0.2
ENCU
100 100
XFIE
0.1
HINT
0 7.0 71
TINT
0 300 301
MAVE
1 12
TMAG
6 1.0 1.2 1.8 2.5 2.9 3.6
CRYS
Dy
QUAX
1
UBAR
PLOT
End Of Input

Is there something I have done wrong?

From the output file, the last few lines are shown below;

           dy_complex.SpdOrb.15 dy_complex.SpdOrb.14 dy_complex.SpdOrb.6
           dy_complex.SpdOrb.8 dy_complex.SpdOrb.5 dy_complex.SpdOrb.21
           dy_complex.SpdOrb.9 dy_complex.SpdOrb.4 dy_complex.SpdOrb.16
           dy_complex.SpdOrb.20 dy_complex.SpdOrb.7 dy_complex.SpdOrb.12
           dy_complex.SpdOrb.1 dy_complex.SpdOrb.2 dy_complex.SpdOrb.3
           dy_complex.SpdOrb.18 dy_complex.SpdOrb.17 xmldump
    saved to directory /home/dci24/molcas_calculation/Dy-complex/single-Aniso/RICD-approximation/new-job-withANGMOM/3rd/"PWD"
--- Module rasscf spent 2 hours 57 minutes 0 seconds ---

    Timing: Wall=28818.80 User=28476.33 System=133.98

Regards
Chucksty

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] input not computing RASSI, GRID_IT and single_aniso

Have you checked the error file (*.err)? My guess is that you don't have grid_it.

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

Re: [SOLVED] input not computing RASSI, GRID_IT and single_aniso

Thank you so much!

You are very correct. The error message is "Unknown module: grid_it".

I remember that submodules were all disabled when I was running cmake during installation. See below;

Gromacs interface DISABLED
BLOCK interface DISABLED
CHEMPS2 interface DISABLED
MSYM support DISABLED
DMRG support DISABLED
HDF5 QCMaquis interface DISABLED
NECI interface DISABLED
EFP interface DISABLED
GEN1INT support DISABLED
libwfa support DISABLED
NEVPT2 support DISABLED
External GRID_IT DISABLED

Please how do I enable these submodules. I don't see any instruction in the manual and can't remember any interphase message asking me to turn them on during installation.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] input not computing RASSI, GRID_IT and single_aniso

See the wiki, in particular Configuring the build and Submodules.

If you use Pegamoid, you don't need grid_it.

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

Re: [SOLVED] input not computing RASSI, GRID_IT and single_aniso

I have now fixed this problem. I followed the instruction on the link provided to run a more comprehensive installation rather than the simple "cmake ../OpenMolcas" default. I had to turn the Grid_IT=ON and other external packages I needed.

Thanks Ignacio