[CP2K-user] [CP2K:21246] Au compatible basis set for q1 pseudopotential

[Jürg Hutter]

Hi
apparently, nobody ever asked for such a basis and nobody ever created
such a basis. The PP can also be used in PW codes, so they might have been
used.
If you are in need for such a basis you can generate one e.g. with the atom
code in CP2K.

&GLOBAL
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
  ELEMENT Ag

  ELECTRON_CONFIGURATION  CORE 5s1
  CORE [Kr] 4d10
  MAX_ANGULAR_MOMENTUM 2

  &METHOD
     METHOD_TYPE  KOHN-SHAM
     &XC
       &XC_FUNCTIONAL PBE0
       &END XC_FUNCTIONAL
     &END XC
  &END METHOD

  &OPTIMIZATION
    EPS_SCF 1.e-7
  &END
  &PRINT
     &GEOMETRICAL_RESPONSE_BASIS
       FILENAME          =VALBAS
       DERIVATIVES             1
       NAME_BODY           ccGRB
       NUM_GTO_CORE            6
       NUM_GTO_POLARIZATION    1
       NUM_GTO_EXTENDED        1
       GEO_START_VALUE      0.02
       GEOMETRICAL_FACTOR   2.80
       CONFINEMENT         10.00
     &END
  &END

  &POTENTIAL
    PSEUDO_TYPE GTH
    &GTH_POTENTIAL
    1    0    0    0
    0.50884772933645       1   -0.53126023886345
       3
    0.86917506999526       3    0.74801841513039    0.12558074366849   -0.06394674435109
                                                   -0.47181808189646    0.24639425835488
                                                                       -0.34942658938819
    0.93516610403460       2    0.51381632168808    0.01594187876012
                                                   -0.35372585465702
    1.16632800319316       1   -0.06895972410336
    &END
    CONFINEMENT_TYPE  BARRIER
    CONFINEMENT 200. 4.0 12.0
  &END POTENTIAL

&END ATOM

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Chengyuan Shao <cshao48 at gatech.edu>
Sent: Wednesday, March 5, 2025 6:57 AM
To: cp2k
Subject: [CP2K:21245] Au compatible basis set for q1 pseudopotential

Hi all,

I am new to CP2K and trying to do some calculation for gold cluster. I found a "GTH-PBE-q1" pseudopotential for gold (or GTH-PADE-q1) treating gold with only one valence electron. However, I could not find any compatible basis set for it. There are q11 and q19 basis sets but no q1.

Is this a normal situation for CP2K? If they created q1 pp, shouldn't there be at least one compatible basis set?

Best,
Jack

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/bec36463-5fb7-423f-847c-42e96e9200c0n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/bec36463-5fb7-423f-847c-42e96e9200c0n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759242EE65EC37E9AB4BC389FCB2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.