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
========================
Phosphorescence Calculation with pbe functional
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- Affiliation: Nanjing Tech University
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Phosphorescence Calculation with pbe functional
- Attachments
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- 21C2-dal.out
- (156.63 KiB) Downloaded 113 times
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- 21C2-dal.mol
- (2.89 KiB) Downloaded 108 times
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- 21C2-dal.dal
- (170 Bytes) Downloaded 114 times
- magnus
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- First name(s): Jógvan Magnus
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- Country: Denmark
Re: Phosphorescence Calculation with pbe functional
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
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Re: Phosphorescence Calculation with pbe functional
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?
- magnus
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- Country: Denmark
Re: Phosphorescence Calculation with pbe functional
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.
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.
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- Posts: 28
- Joined: 30 May 2019, 09:01
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Re: Phosphorescence Calculation with pbe functional
That is to say, if I want to calculate the phosphorescence, I can't use the function PBE, right?
- magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Re: Phosphorescence Calculation with pbe functional
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.
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- Joined: 30 May 2019, 09:01
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- Country: China
Re: Phosphorescence Calculation with pbe functional
OK, I got it.Thank you very much.
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