Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2020-06-26 12:19:52

chucksty
Member
From: Cambridge, UK
Registered: 2019-07-13
Posts: 26
Website

Activating UBAR and PLOT under poly_aniso job

Dear Molcas team,
I am using the poly_aniso module to compute the exchange interaction and magnetic property of a system with more than one lanthanide metal centre.
When running the single_aniso, I am able to generate plots using the PLOT keyword and also able to get info on the single-molecule relaxation pathways using the UBAR keyword.
However, even though the manual mentioned that this can still be done for poly_aniso, each time I run the poly_aniso, it doesn't generate any plot nor the necessary data needed to plot the energy barrier ("AB INITIO BLOCKING BARRIER" and 'DECOMPOSITION OF THE RASSI WAVE FUNCTIONS"). I would imagine that these two terms should be different if we compare the fragmented result from single_aniso and the full molecule from poly_aniso.

>>COPY $CurrDir/anisofiles/ANISOINPUT_A_Lu.input      $WorkDir/aniso_1.input
>>COPY $CurrDir/anisofiles/ANISOINPUT_Lu_B.input      $WorkDir/aniso_2.input
>>FOREACH J in ( -1.4, -1.2, -1.0, -0.8, -0.6, -0.4, -0.2, 0.0, 0.2, 0.4)
&poly_aniso
NNEQ
2 T F
1 1
4 4
PAIR
1
1 2 $J
PRLV
3
MLTP
2
4 2
NCUT
16
XFIE
0.1
HEXP
1 1.8
3
0.000000        -0.00060409
2.500000        0.84604
5.000000        1.41341
TEXP
4
1.999800        12.82487
2.248260        12.74152
2.499540        12.66942
2.749640        12.6494
CRYS
Er
UBAR
PLOT

Thanks
Chucksty

Offline

Board footer

Powered by FluxBB

Last refresh: Today 19:10:46