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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