ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

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ndhieu92
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ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Post by ndhieu92 » 15 Oct 2019, 02:19

Wish you have a good day, everyone.

I am trying to calculate the spin-orbit coupling constant by using quadratic double residue response and AMFI method.

After running, it showed the errors:
--
ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Tue Oct 15 06:24:32 2019
Host name : node03

@ MPI MASTER, node no.: 0
@ Reason: open-shell DFT quadratic response not implemented for parallel calculations.
--

So I am wondering that I can not run with the increasing processes in DALTON with this calculation, am I right?.

Thank you so much and Best regards
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SPINORBIT_rsplrso_AMFI_quadratic_autosymmetry_DIIS_SOC_BDELA.out
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hjaaj
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Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Post by hjaaj » 15 Oct 2019, 09:33

You are missing all the hydrogens in your molecule, and that gave an odd number of electrons!

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magnus
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Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Post by magnus » 15 Oct 2019, 09:35

In continuation of the previous reply from Hans Jørgen. You need to increase the number of atomtypes in your molecule input, i.e. set "Atomtypes=6".

ndhieu92
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Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Post by ndhieu92 » 15 Oct 2019, 12:20

hjaaj wrote:
15 Oct 2019, 09:33
You are missing all the hydrogens in your molecule, and that gave an odd number of electrons!
Thank you so much Dr. Hans. I made the big mistake when setting atom value to 5.

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

Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Post by ndhieu92 » 15 Oct 2019, 12:20

magnus wrote:
15 Oct 2019, 09:35
In continuation of the previous reply from Hans Jørgen. You need to increase the number of atomtypes in your molecule input, i.e. set "Atomtypes=6".
Thank you so much Dr. Olsen. I fixed it.

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