QC-SCF not implemented/tested for DFT

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
Posts: 28
Joined: 30 May 2019, 09:01
First name(s): hong
Last name(s): wang
Affiliation: Nanjing Tech University
Country: China

QC-SCF not implemented/tested for DFT

Post by wanghong » 12 Jun 2019, 02:58

Dear Dalton Community:
When I do SOC calculation, the output file always fails to output normally.And there are always five warnings.(1) for example: WARNING!!!DIIS aborted because Max DIIS iterations!"I have added the.max DIIS command in the input file, but the error still appears.(2) "QC-SCF was not tested for DFT."I didn't find any instructions in the DALTON manual.
Looking forward to your reply!
(5.33 KiB) Downloaded 136 times
(431.22 KiB) Downloaded 132 times
(250 Bytes) Downloaded 134 times
Last edited by wanghong on 28 Jun 2019, 07:39, edited 1 time in total.

Posts: 395
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: QC-SCF not implemented/tested for DFT

Post by hjaaj » 12 Jun 2019, 08:04

The DIIS is not converging, so it does not help with more DIIS iterations. You could try to give it a bigger level shift, e.g.:

Code: Select all


Post Reply

Who is online

Users browsing this forum: No registered users and 1 guest