[Pw_forum] atomic making a pp for chromium
Ben Palmer
benpalmer1983 at gmail.com
Wed Jun 5 16:22:46 CEST 2013
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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> ********************************************************
> - 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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