[Pw_forum] atomic making a pp for chromium
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Wed Jun 5 16:42:49 CEST 2013
> but at the moment I'm getting a
> negative dr2 error with that one.
I know something of such issue... There are workarounds (which I do not remember, of course... Look into the past threads of the mailing list). You
may also try the multichannel US one.
G.
On Wednesday 05 June 2013 16:22:46 Ben Palmer wrote:
> Dear Giuseppe,
>
> I will try the HGH pp and will try a higher cutoff. I'm using quite
> high cutoffs at the moment, but I've not tried the hgh pp yet. I had a
> go at making a PAW pp using atompaw, but at the moment I'm getting a
> negative dr2 error with that one. I'll try the hgh one now and report
> back.
>
> Thank you for your help.
>
> All the best,
>
> Ben
>
> > Dear Ben
> > I've used the Cr as a dopant in a host matrix, without testing the bulk
> > modulus (btw, are the lattice parameters OK? I suppose you are speaking
> > about metal Cr bulk...)
> > Only a couple of notes before disbanding the Cr.pbe-sp-van.UPF one
> > Have you tried to push your cutoffs to very high values? I've had some
> > hard times with a very similar Co Vanderbilt PP, which provided good
> > structural results only by using very tight convergence criteria
> > (40/320Ry). This said, very good bulk moduli are not easy to obtain. 25%
> > off may be considered as a not terribly bad result for everything but
> > bulk Si... However, in the library there is a (tipically VERY hard)
> > Hartwigsen-Goedecker-Hutter (hgh) norm conserving pseudopotential which
> > may provide a good testing candidate (if you can afford the likely
> > 200~250 Ry cutoff on wfc...). You may also try with the pslibrary 0.3.0
> > ones, both US and PAW (you seem not look for NC...) They seem to be
> > quite similar
> >
> > US
> >
> > &input
> >
> > title='Cr c',
> > zed=24.0,
> > rel=$nrel,
> > config='[Ar] 3d5.0 4s1 4p0',
> > iswitch=3,
> > dft='$gfun'
> >
> > /
> > &inputp
> >
> > pseudotype=3,
> > file_pseudopw='Cr.$fct-spn-rrkjus_psl.0.2.3.UPF',
> > author='ADC',
> > lloc=-1,
> > rcloc=2.0,
> > which_augfun='PSQ',
> > rmatch_augfun=1.3,
> > nlcc=.true.,
> > new_core_ps=.true.,
> > rcore=0.7,
> > tm=.true.
> >
> > /
> >
> > 6
> > 3S 1 0 2.00 0.00 1.00 1.50 0.0
> > 4S 2 0 1.00 0.00 1.00 1.50 0.0
> > 3P 2 1 6.00 0.00 1.40 1.50 0.0
> > 4P 3 1 0.00 3.10 0.90 1.70 0.0
> > 3D 3 2 5.00 0.00 1.30 1.70 0.0
> > 3D 3 2 -2.00 0.30 1.30 1.70 0.0
> >
> > PAW
> >
> > &input
> >
> > title='Cr c',
> > zed=24.0,
> > rel=$nrel,
> > config='[Ar] 3d5.0 4s1 4p0',
> > iswitch=3,
> > dft='$gfun'
> >
> > /
> > &inputp
> >
> > lpaw=.true.,
> > pseudotype=3,
> > file_pseudopw='Cr.$fct-spn-kjpaw_psl.0.2.3.UPF',
> > author='ADC',
> > lloc=-1,
> > rcloc=2.0,
> > which_augfun='PSQ',
> > rmatch_augfun=1.3,
> > nlcc=.true.,
> > new_core_ps=.true.,
> > rcore=0.7,
> > tm=.true.
> >
> > /
> >
> > 6
> > 3S 1 0 2.00 0.00 1.00 1.50 0.0
> > 4S 2 0 1.00 0.00 1.00 1.50 0.0
> > 3P 2 1 6.00 0.00 1.40 1.50 0.0
> > 4P 3 1 0.00 3.10 0.90 1.70 0.0
> > 3D 3 2 5.00 0.00 1.30 1.70 0.0
> > 3D 3 2 -2.00 0.30 1.30 1.70 0.0
> >
> > Let us know if they work...
> > Yours
> > G.
> >
> > On Wednesday 05 June 2013 14:44:51 Ben Palmer wrote:
> >> Hi Giuseppe,
> >>
> >> I've tried the Cr.pbe-sp-van.UPF but my bulk modulus calculation is off
> >> by about 25-50%. I've tried a calculation with no magnetisation set,
> >> nspin=1, and one with a starting magnetisation and nspin=2, but the
> >> results are quite similar.
> >>
> >> lattice
> >>
> >> constant/bohr bulk modulus/GPa
> >> Exp: 5.44
> >>
> >> 190
> >>
> >> No starting magnetisation: 5.37
> >>
> >> 257
> >>
> >> With starting magnetism:
> >> 5.37 257
> >>
> >> I might have made a mistake in my input file, but I was hoping for the
> >> results to be different. Would I need to rethink my input or look for a
> >> new pp?
> >>
> >> All the best,
> >>
> >> Ben
> >>
> >>> Dear Ben
> >>>
> >>> There is a nice USPP for Chromium in the QE online library. It is
> >>> Cr.pbe-sp-van.UPF
> >>> <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Cr.pbe-sp
> >>> -v an.UPF> and has the 3s and 3p semicore states in valence. I've used
> >>> it some time ago, and it is as fine as an ultrasoft PP can be...
> >>>
> >>> HTH
> >>>
> >>> Giuseppe
> >>>
> >>> On Tuesday 04 June 2013 23:44:36 Ben Palmer wrote:
> >>>> Hi everyone, I've been trying to make a PP for chromium using atomic.
> >>>>
> >>>> I've made one so far, but when testing Delta E is quite far out. I was
> >>>>
> >>>> hoping to include some of the core electrons, but I'm not sure how to
> >>>> do
> >>>>
> >>>> it.
> >>>>
> >>>>
> >>>>
> >>>> This is my input script at the moment:
> >>>>
> >>>>
> >>>>
> >>>> &input
> >>>>
> >>>> title='Cr'
> >>>>
> >>>> zed=24.
> >>>>
> >>>> iswitch=3,
> >>>>
> >>>> nld=10
> >>>>
> >>>> rlderiv=2.90,
> >>>>
> >>>> eminld=-4.0,
> >>>>
> >>>> emaxld=4.0,
> >>>>
> >>>> deld=0.01,
> >>>>
> >>>> rpwe=2.90,
> >>>>
> >>>> rel=1,
> >>>>
> >>>> lsmall=.true.,
> >>>>
> >>>> dft='PBE',
> >>>>
> >>>> verbosity='high',
> >>>>
> >>>> file_charge='charge.out',
> >>>>
> >>>> config='[Ar] 3d5 4s1 4p0',
> >>>>
> >>>> /
> >>>>
> >>>> &inputp
> >>>>
> >>>> pseudotype=3,
> >>>>
> >>>> file_pseudopw='Cr.pbe-sr-uspp-tm.UPF',
> >>>>
> >>>> lloc=0,
> >>>>
> >>>> nlcc=.true.,
> >>>>
> >>>> new_core_ps=.true.,
> >>>>
> >>>> tm=.true.,
> >>>>
> >>>> rcore=2.0,
> >>>>
> >>>> /
> >>>>
> >>>> 3
> >>>>
> >>>> 3D 3 2 5.00 0.00 1.5 1.5
> >>>>
> >>>> 4P 2 1 0.00 0.00 2.5 2.5
> >>>>
> >>>> 4S 1 0 1.00 0.00 2.5 2.5
> >>>>
> >>>>
> >>>>
> >>>> I also wasn't sure which shell to use for lloc, but varying it hasn't
> >>>>
> >>>> made a noticable change to the Delta E on testing.
> >>>>
> >>>>
> >>>>
> >>>> Thank you,
> >>>>
> >>>>
> >>>>
> >>>> Ben Palmer Student @ University of Birmingham, UK
> >>>>
> >>>> _______________________________________________
> >>>>
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> > Giuseppe Mattioli
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > v. Salaria Km 29,300 - C.P. 10
> > I 00015 - Monterotondo Stazione (RM)
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********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
ResearcherID: F-6308-2012
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