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Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 11:52
by wanghong
Hi everyone,
I encounter problems while calculate Phosphorescence emission using PBE functional, the .dal and part of .mol and of .out files are attached below.
Could anyone help me fix it?
I'm using the 2018 version of Dalton, by the way.




@ MPI MASTER, node no.: 0
@ Reason: functional not fully implemented/tested for QR

Total CPU time used in DALTON: 13 minutes 17 seconds
Total wall time used in DALTON: 13 minutes 19 seconds


QTRACE dump of internal trace stack

========================
level module
========================
3 RSPDRV
2 DALTON
1 DALTON main
========================

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 12:24
by magnus
wanghong wrote:
05 Nov 2019, 11:52
@ Reason: functional not fully implemented/tested for QR
That is the reason. I believe the following post is still the current list of functionals and the order to which they've been tested:
viewtopic.php?f=9&t=253&p=1667&hilit=fu ... r+QR#p2053

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 13:05
by wanghong
Sorry, sir. Because I just contacted Dalton, I read the post you said above, but I didn't quite understand it.What is 2 in "1 is LR, 2 is QR, 3 is cr."? How should I write in the input file?

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 13:11
by magnus
You are trying to compute a quadratic response function and the program is telling you that the functional you used is either not fully implemented or not tested for quadratic response.

The list of functionals that i linked to shows which alternative functionals you can use instead. Here, 1 means that it can be used for linear response only, 2 means linear and quadratic response, and 3 means linear, quadratic, and cubic response.

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 13:52
by wanghong
That is to say, if I want to calculate the phosphorescence, I can't use the function PBE, right?

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 13:53
by magnus
Yes, that is correct as far as the program tells you and as far as I know. I've asked some of the developers if anything has changed in this respect since the time of the post with the list that I linked to.

Re: Phosphorescence Calculation with pbe functional

Posted: 05 Nov 2019, 14:04
by wanghong
OK, I got it.Thank you very much.