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

[Jürg Hutter]

Check BASIS_MOLOPT_UZH, there you can find

SVP-MOLOPT-PBE-GTH-q21
TZVPP-MOLOPT-PBE-GTH-q21
QZVPP-MOLOPT-PBE-GTH-q21

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nicholas Winner <nwinner at berkeley.edu>
Sent: Thursday, October 27, 2022 10:56 PM
To: cp2k
Subject: Re: [CP2K:17946] Possibly incorrect GTH-PBE pseudopotential for Tl

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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