[Pw_forum] Ge.pz-hgh.UPF

[Gabriel Greene]

Dear Ari,

Thank you but I am not looking for a new GTH-type pseudopotential for Ge,
nor am I trying to generate a new Ge pseudo. I am looking for the
generation information of the specific Ge GTH pseudo that is hosted on the
QE website, with file name "Ge.pz-hgh.UPF". See first attachment.

Thank you for the link, I used your instructions to get the 2nd attached
file. Seeing as lmax is different here compared to Ge.pz-hgh.UPF, I am
presuming these are different pseudopotentials (not just different file
formats).

Specifically, I am looking for lmax, r_cut for each l-channel, and
generating XC functional for Ge.pz-hgh.UPF. I have lmax (2) and the XC
funct (PZ-LDA), so really I just need the cutoff radii that were used to
generate this pseudo, if available.


On another point, I find that the link to M. Kracks pseudopotentials on the
page http://www.quantum-espresso.org/pseudopotentials/about/  is currently
broken (leads to a "phonebook" page, no pseudo details anywhere). Thank you
again for the correct link to this page.


Thanks again,

Gabriel

Research Associate,

Atomistic Simulation Centre,

School of Mathematics and Physics,

Queen's University Belfast


On Fri, Oct 21, 2016 at 5:51 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Gabriel,
>
>   You find many GTH/HTH-type pseudo potential via Matthias Karck's site:
>
> https://www.cp2k.org/static/potentials/
>
> I could see pseudo potentials with LDA - in CPMD format, that you would
> then convert with the UPF tools of QE into the .UPF files - containing four
> or 14 valence electrons (the latter most likely being preferred). The
> parametrisation of the LDA is not Perdew-Zunger though, but probably the
> form with PADE interpolation is very close (experts please correct me).
>
>     Greetings from Paris,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
>
> On Fri, 21 Oct 2016, Gabriel Greene wrote:
>
> Dear QE community,
>> I am wondering if it is possible to retrieve the pseudopotential
>> generation information of the Ge pseudopotential Ge.pz-hgh.UPF which can be
>> downloaded on the QE pseudopotential page?
>>
>> In the PP_INFO section, it states
>>
>>     Generation configuration: not available.
>>     Converted from CPMD format using cpmd2upf v.5.0.1 - PG 10Jul201
>>
>> Which prompted me to check the CPMD website page
>>
>> http://cpmd.org/downloadable-files/no-authentication/pseudo-
>> potentials/germanium
>>
>> but there I do not see a Ge Goedecker-Teter-Hutter PP generated with the
>> PZ-LDA functional (the closest I can see is a GTH PP generated with the B
>> LYP functional).
>> Thanks very much,
>>
>> Gabriel Greene-Diniz
>>
>> Research Associate,
>>
>> Atomistic Simulation Centre,
>>
>> School of Mathematics and Physics,
>>
>> Queen's University Belfast
>>
>>
>>
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 &ATOM
  Z  =   32.0000000000000000
  ZV =   4.00000000000000000
  XC = 0900    .6666666667
  TYPE = NORMCONSERVING GOEDECKER
 &END
 &INFO
 ****************************************************************

 Atomic symbol                       : Ge

 Atomic number                       :  32
 Effective core charge               :   4
 Number of core states               :   6
 Number of valence states            :  13
 Electronic configuration (s,p,d,...):     2    2

 Exchange-correlation functional     : PADE

       r(loc)
     0.540000

         r(0)     h(i,j)^0
     0.493743     3.826891    -0.426118    -0.327956
                               1.100231     0.846778
                                           -1.344218
         r(1)     h(i,j)^1
     0.601064     1.362518     0.265112
                              -0.627370
         r(2)     h(i,j)^2
     0.788369     0.191205

 Please cite:

 - S. Goedecker, M. Teter, and J. Hutter,
   Phys. Rev. B 54, 1703 (1996)
 - C. Hartwigsen, S. Goedecker, and J. Hutter,
   Phys. Rev. B 58, 3641 (1998)
 - M. Krack,
   Theor. Chem. Acc. 114, 145 (2005)

 ****************************************************************
 &END
 &POTENTIAL
     GOEDECKER
 3                                    LMAX
       .540000000                                 RC
   0   #C 
       .493742538  3   3.826890988   -.426117748   -.327955526   1.100231295    .846777527  -1.344217652 H(s) 11 12 13 22 23 33  
       .601064379  2   1.362517806    .265112159   -.627369873 H(p) 11 12 22           
       .788368507  1    .191204848 H(d) 11                 
 &END
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