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.
Error in quadratic spin-orbit coupling constant calculation
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- Country: Korea, Republic of
Error in quadratic spin-orbit coupling constant calculation
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- SPINORBIT_rsplrso_AMFI_quadratic_SOC_BDELA.out
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- SPINORBIT_rsplrso_AMFI_SOC_BDEGA.out
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- First name(s): Hans Jørgen
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Re: Error in quadratic spin-orbit coupling constant calculation
edit the file
Increase these two parameters so they are sufficient for your calculations and rebuild dalton.
.../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)
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- 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
Thank you so much, Dr. Hans. I am trying it now. Wish you have a good day.hjaaj wrote: ↑08 Oct 2019, 09:58edit the file.../DALTON/amfi/symtra.F
. Near the top of the file you find the following two lines:Increase these two parameters so they are sufficient for your calculations and rebuild dalton.Code: Select all
parameter(maxorbs=700) parameter(maxcent=80)
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