Error in quadratic spin-orbit coupling constant calculation

[ndhieu92]

Hi, everyone,

I am trying to calculate the spin-orbit coupling constant value for some molecules with the atomic mean-field approximation method. However, for these 2 molecules, the output occurred some errors. Could you please help me to understand about these errors and how to fix them?

First output: SPINORBIT_rsplrso_AMFI_quadratic_SOC_BDELA

" there are totally 714 functions
but maxorbs= 700

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Tue Oct 8 12:12:32 2019
Host name : node02

@ MPI MASTER, node no.: 0
@ Reason: increase maxorbs in symtrafo "

Second output: SPINORBIT_rsplrso_AMFI_SOC_BDEGA

" --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Tue Oct 8 10:28:45 2019
Host name : node07

@ MPI MASTER, node no.: 0
@ Reason: amfi symtra ERROR: numbofcent > maxcent "

Thank you so much and Best regards.

[hjaaj]

edit the file .../DALTON/amfi/symtra.F. Near the top of the file you find the following two lines:

Code: Select all

      parameter(maxorbs=700)
      parameter(maxcent=80)

Increase these two parameters so they are sufficient for your calculations and rebuild dalton.

[ndhieu92]

edit the file .../DALTON/amfi/symtra.F. Near the top of the file you find the following two lines:

Code: Select all

      parameter(maxorbs=700)
      parameter(maxcent=80)

Increase these two parameters so they are sufficient for your calculations and rebuild dalton.

Thank you so much, Dr. Hans. I am trying it now. Wish you have a good day.