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:<br><br>```<br>Tl GTH-PBE-q13 GTH-PBE<br> 2 1 10<br> 0.55000000 1 12.29058515<br> 3<br> 0.51280306 2 7.19017017 -2.86301073<br> 3.69613096<br> 0.57711505 2 4.76094580 -3.67332496<br> 4.34633671<br> 0.39323001 2 -11.01268700 6.42159202<br> -7.28140093<br>```<br><br>But, if you run pseudopotential optimization, then you get the following. Note only 1 number changes: `0.39323001 -> 0.32379979 `<br><br>```<br>Tl GTH-PBE-q13<br> 2 1 10 0<br> 0.55000000 1 12.29058515<br> 3<br> 0.51280306 2 7.19017017 -2.86301073<br> 3.69613096<br> 0.57711505 2 4.76094580 -3.67332496<br> 4.34633671<br> 0.32379979 2 -11.01268700 6.42159202<br> -7.28140093<br>```<br><div><br></div><div>The input file I used to generate this is is listed at the end of this message. </div><div><br></div><div>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.</div><div><br></div><div><br></div><div><p>&GLOBAL</p>
<p> PROGRAM_NAME ATOM</p>
<p>&END GLOBAL</p>
<p>&ATOM</p>
<p> ELEMENT Tl</p>
<p> RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION</p>
<p> ELECTRON_CONFIGURATION [Xe] 6s2 5d10 6p1</p>
<p> CORE [Xe]</p>
<p> ! MAX_ANGULAR_MOMENTUM 2</p>
<p> COULOMB_INTEGRALS ANALYTIC</p>
<p> EXCHANGE_INTEGRALS ANALYTIC</p>
<p> &METHOD</p>
<p> METHOD_TYPE KOHN-SHAM</p>
<p> RELATIVISTIC DKH(3)</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL PBE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &END XC</p>
<p> &END METHOD</p>
<p> &OPTIMIZATION</p>
<p> EPS_SCF 5e-9</p>
<p> max_iter 1000</p>
<p> damping .2</p>
<p> n_diis 15</p>
<p> &END OPTIMIZATION</p>
<p> &PRINT</p>
<p> &BASIS_SET</p>
<p> &END</p>
<p> &END</p>
<p> &AE_BASIS</p>
<p> BASIS_TYPE GEOMETRICAL_GTO</p>
<p> &END AE_BASIS</p>
<p> &PP_BASIS</p>
<p> BASIS_TYPE GEOMETRICAL_GTO</p>
<p> &END PP_BASIS</p>
<p> &POTENTIAL</p>
<p> PSEUDO_TYPE GTH</p>
<p> POTENTIAL_FILE_NAME POTENTIAL</p>
<p> POTENTIAL_NAME GTH-PBE-q13</p>
<p> &END POTENTIAL</p>
<p> &POWELL</p>
<p> ACCURACY 1.e-10</p>
<p> STEP_SIZE 0.5</p>
<p> WEIGHT_PSIR0 0.1</p>
<p> &END POWELL</p>
<p>&END ATOM</p></div>
<p></p>
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