Error in quadratic spin-orbit coupling constant calculation

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
ndhieu92
Posts: 31
Joined: 04 Sep 2019, 07:51
First name(s): Hieu
Middle name(s): Dinh
Last name(s): Nguyen
Affiliation: Kunsan Univ
Country: Korea, Republic of

Error in quadratic spin-orbit coupling constant calculation

Post by ndhieu92 » 08 Oct 2019, 09:31

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.
Attachments
SPINORBIT_rsplrso_AMFI_quadratic_SOC_BDELA.out
(43.87 KiB) Downloaded 5 times
SPINORBIT_rsplrso_AMFI_SOC_BDEGA.out
(54.8 KiB) Downloaded 6 times

hjaaj
Posts: 334
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Error in quadratic spin-orbit coupling constant calculation

Post by hjaaj » 08 Oct 2019, 09:58

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
Posts: 31
Joined: 04 Sep 2019, 07:51
First name(s): Hieu
Middle name(s): Dinh
Last name(s): Nguyen
Affiliation: Kunsan Univ
Country: Korea, Republic of

Re: Error in quadratic spin-orbit coupling constant calculation

Post by ndhieu92 » 08 Oct 2019, 11:59

hjaaj wrote:
08 Oct 2019, 09:58
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.

Post Reply

Who is online

Users browsing this forum: No registered users and 6 guests