[CP2K-user] [CP2K:17946] Possibly incorrect GTH-PBE pseudopotential for Tl

[Nicholas Winner]

I see no basis sets for 21 electron configuration of Tl in the data 
directory. Are those available anywhere?

On Wednesday, October 26, 2022 at 4:14:08 PM UTC-7 Nicholas Winner wrote:

> Thanks professor, I see the mistake now. I'll retry with POTENTIAL_UZH and 
> see if it gives improvements. I was doing some benchmarking and found Tl 
> compounds had very poor property predictions, maybe q21 will resolve that.
>
> On Wednesday, October 26, 2022 at 4:26:29 AM UTC-7 jgh wrote:
>
>> Hi 
>>
>> your input for the PP optimization misses the 4f electrons 
>>
>> ELECTRON_CONFIGURATION [Xe] 4f14 6s2 5d10 6p1 
>> CORE [Xe] 4f14 
>>
>> I don't think the optimization will change the PP parameters 
>> significantly. 
>>
>> In POTENTIAL_UZH and BASIS_MOLOPT_UZH you can find alternative PP and 
>> Basis sets. 
>> You could for example try q21. 
>>
>> regards 
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Nicholas Winner <nwi... at berkeley.edu> 
>> Sent: Wednesday, October 26, 2022 5:07 AM 
>> To: cp2k 
>> Subject: [CP2K:17935] Possibly incorrect GTH-PBE pseudopotential for Tl 
>>
>> I was optimizing Tl lattice parameter, and found a large discrepancy with 
>> published PBE results. On a hunch, I decided to re-optimize the 
>> pseudopotential, and based on what I tried, it seems the GTH 
>> pseudopotential for Tl that ships with CP2K is not correct. The published 
>> potential is: 
>>
>> ``` 
>> Tl GTH-PBE-q13 GTH-PBE 
>> 2 1 10 
>> 0.55000000 1 12.29058515 
>> 3 
>> 0.51280306 2 7.19017017 -2.86301073 
>> 3.69613096 
>> 0.57711505 2 4.76094580 -3.67332496 
>> 4.34633671 
>> 0.39323001 2 -11.01268700 6.42159202 
>> -7.28140093 
>> ``` 
>>
>> But, if you run pseudopotential optimization, then you get the following. 
>> Note only 1 number changes: `0.39323001 -> 0.32379979 ` 
>>
>> ``` 
>> Tl GTH-PBE-q13 
>> 2 1 10 0 
>> 0.55000000 1 12.29058515 
>> 3 
>> 0.51280306 2 7.19017017 -2.86301073 
>> 3.69613096 
>> 0.57711505 2 4.76094580 -3.67332496 
>> 4.34633671 
>> 0.32379979 2 -11.01268700 6.42159202 
>> -7.28140093 
>> ``` 
>>
>> The input file I used to generate this is is listed at the end of this 
>> message. 
>>
>> Can the devs, especially Prof. Hutter, comment on whether this is a real 
>> issue? If it is, then I hope it can be updated in the repo. 
>>
>>
>>
>> &GLOBAL 
>>
>> PROGRAM_NAME ATOM 
>>
>> &END GLOBAL 
>>
>> &ATOM 
>>
>> ELEMENT Tl 
>>
>> RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION 
>>
>> ELECTRON_CONFIGURATION [Xe] 6s2 5d10 6p1 
>>
>> CORE [Xe] 
>>
>> ! MAX_ANGULAR_MOMENTUM 2 
>>
>> COULOMB_INTEGRALS ANALYTIC 
>>
>> EXCHANGE_INTEGRALS ANALYTIC 
>>
>> &METHOD 
>>
>> METHOD_TYPE KOHN-SHAM 
>>
>> RELATIVISTIC DKH(3) 
>>
>> &XC 
>>
>> &XC_FUNCTIONAL PBE 
>>
>> &END XC_FUNCTIONAL 
>>
>> &END XC 
>>
>> &END METHOD 
>>
>> &OPTIMIZATION 
>>
>> EPS_SCF 5e-9 
>>
>> max_iter 1000 
>>
>> damping .2 
>>
>> n_diis 15 
>>
>> &END OPTIMIZATION 
>>
>> &PRINT 
>>
>> &BASIS_SET 
>>
>> &END 
>>
>> &END 
>>
>> &AE_BASIS 
>>
>> BASIS_TYPE GEOMETRICAL_GTO 
>>
>> &END AE_BASIS 
>>
>> &PP_BASIS 
>>
>> BASIS_TYPE GEOMETRICAL_GTO 
>>
>> &END PP_BASIS 
>>
>> &POTENTIAL 
>>
>> PSEUDO_TYPE GTH 
>>
>> POTENTIAL_FILE_NAME POTENTIAL 
>>
>> POTENTIAL_NAME GTH-PBE-q13 
>>
>> &END POTENTIAL 
>>
>> &POWELL 
>>
>> ACCURACY 1.e-10 
>>
>> STEP_SIZE 0.5 
>>
>> WEIGHT_PSIR0 0.1 
>>
>> &END POWELL 
>>
>> &END ATOM 
>>
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>>
>>
>

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