Molcas Forum

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

[SOLVED] CRYS, UBAR, and PLOT doesn't seem to work, how do I fix it?

Hi Molcas Team,
I am trying to compute both the magnetic property, crystal field parameters as well as generate a couple of plots using the input below.
However, at the end of the calculation, it does seem like the GRID_IT, UBAR, CRYS and plot commands have been executed.

I can't see any .png plots (XT.dat, XT.plt, XT.png, MH.dat, MH.plt, MH.png, BARRIER_TME.dat, BARRIER_ENE.dat, BARRIER.plt and BARRIER.png) generated by PLOT. I also cant find the estimation of the structure of the blocking barrier as requested by UBAR keyword and no crystal field parameter in the output.

The Error file shows a repeated error message relating the HDF5-DIAG as below. Please what could be happening and how do I fix it?

HDF5-DIAG: Error detected in HDF5 (1.10.2) thread 140106098149184:
  #000: H5D.c line 447 in H5Dget_type(): not a dataset
    major: Invalid arguments to routine
    minor: Inappropriate type
HDF5-DIAG: Error detected in HDF5 (1.10.2) thread 140106098149184:
  #000: H5Dio.c line 272 in H5Dwrite(): not a dataset
    major: Invalid arguments to routine
    minor: Inappropriate type
HDF5-DIAG: Error detected in HDF5 (1.10.2) thread 140106098149184:
  #000: H5F.c line 606 in H5Fflush(): not a file or file object
    major: Invalid arguments to routine
    minor: Inappropriate type
HDF5-DIAG: Error detected in HDF5 (1.10.2) thread 140106098149184:
  #000: H5T.c line 1734 in H5Tclose(): not a datatype
    major: Invalid arguments to routine
    minor: Inappropriate type

The input file used is below;

&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

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: [SOLVED] CRYS, UBAR, and PLOT doesn't seem to work, how do I fix it?

Hi David,
Can it be just problem with hdf5 library?
Could you attach your coordinate file dy_complex.xyz such I can check with my installation?

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

Re: [SOLVED] CRYS, UBAR, and PLOT doesn't seem to work, how do I fix it?

I have now sorted this problem. First, the CRYS, UBAR and PLOT, as well as some magnetic properties, weren't computing because of the title line I added under the &SINGLE_ANISO section of my input (see above input). After so much debugging I found the src foe single_aniso doesn't have the title part. So I removed it and that fixed my problem. Also, I was struggling with generating the plots, but that was sorted by ensuring that gnuplot is loaded while submitting the job. So I simply added that to my submission script. Cheers.

David