[Pw_forum] Ge.pz-hgh.UPF
Gabriel Greene
gabriel.greene87 at gmail.com
Mon Oct 24 19:08:39 CEST 2016
Hello,
After converting the pseudo on https://www.cp2k.org/static/potentials/ from
CPMD format to UPF using cpmd2upf.x from QEv5.2.0, and then running in
pwscf, I realised it may be the same pseudopotential as Ge.pz-hgh.UPF on
http://www.quantum-espresso.org/pseudopotentials
<http://www.quantum-espresso.org/pseudopotentials/about/>.
However, now I am a bit confused because in the CPMD format it says
&END
&POTENTIAL
GOEDECKER
3 LMAX
Which I thought would indicate that lmax is 3. However after
converting to UPF, it says lmax="2" in the PP_HEADER section. Assuming
converting between formats doesnt change the actual pseudo, then is
the definition of lmax different for CPMD compared to UPF?
Also, the number of wavefunctions is 0 in the pseudo I converted from
CPMD (Ge_GTH_LDA_fromCP2K.UPF in attachments), and it is 3 in
Ge.pz-hgh.UPF... and obviously the entries in PP_PSWFC sections are
completely different (missing in Ge_GTH_LDA_fromCP2K.UPF...), as are
the charge density PP_RHOATOM sections of the files. In Ge.pz-hgh.UPF,
there are orbitals generated with ld1.x, so again I thought the
pseudos must be generated differently after all..
Yet they yield very similar results (total energies, bandgaps, relaxed
lattice constants, see attached inputs and outputs). Comparing the
pwscf outputs I see that the starting point for SCF was superposition
of atomic orbitals for Ge.pz-hgh.UPF and totally random wfcs for
Ge_GTH_LDA_CP2K.UPF. So I am assuming because of the similarity of the
potentials, the resulting self-consistent densities and potentials
after iterating to convergence end up to be the same, despite the
different starting wfcs.
Yet I am still unsure about how Ge.pz-hgh.UPF was generated. Looking
at the non-local projectors of this file, the cutoff radius of for
e.g. 1S is
cutoff_radius="3.893327136974858E+000"
and the cutoff radius of the valence orbitals (PP_CHI), taking 4S as an example
cutoff_radius="1.876811407389333E+000"
I would have thought the cutoff radii of core orbitals which are to be
pseudized should be smaller than the r_cutoff of the resulting valence
pseudo orbitals? What are the units are these cutoff radii?
Please let me know if I am misinterpreting something. I would really
appreciate any help on this.
Gabriel,
Research Associate,
Atomistic Simulation Centre,
School of Mathematics and Physics,
Queen's University Belfast
On Fri, Oct 21, 2016 at 6:45 PM, Gabriel Greene <gabriel.greene87 at gmail.com>
wrote:
> 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
>>>
>>>
>>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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