[CP2K-user] [CP2K:17265] Some error in the POTENTIAL_UZH file.
Jürg Hutter
hutter at chem.uzh.ch
Mon Jul 4 09:12:58 UTC 2022
Thank you
The missing line :
4 11 10 0
has been added to repository file.
regards
Juerg Hutter
________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Linfeng Gan <linfenggan at gmail.com>
Sent: Monday, July 4, 2022 4:57 AM
To: cp2k
Subject: [CP2K:17263] Some error in the POTENTIAL_UZH file.
Hi all,
I found some error in the following atom potential, please check.
I GTH-SCAN-q25 GTH-MGGA-q25
0.38300485131149 3 23.77802181022469 -4.41219383391337 -0.49342908924745
3
0.32299532363495 2 0.95803760336498 4.28491358592674
-5.99199750978273
0.32247469022206 2 -0.21449068617284 -0.61441702796485
0.67309872989120
0.44794298786458 2 1.77812681226407 -3.09368682497745
3.71550802142012
At GTH-SCAN-q25 GTH-MGGA-q25
0.45203352712252 2 7.26997470314906 0.24215553495711
3
0.27643867537172 3 -5.87326838435054 26.10502820210140 -15.17621756920536
-58.39108854365154 39.18481146047162
-31.49587478382336
0.36063913127213 3 -5.88798166402627 4.73149193196076 2.92707126183301
-0.69886547788470 -6.92677690607329
4.80649494690296
0.35649087203501 2 -8.76010464379653 9.49191220231676
-10.87689691382422
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