[Pw_forum] atomic making a pp for chromium
Ben Palmer
benpalmer1983 at gmail.com
Wed Jun 5 17:14:00 CEST 2013
Dear Giuseppe,
I think modifying a few lines of the code has been suggested, and I
could do this locally but I'm not sure whether I'd be able to have the
modifications made to our University computer.
All the best,
Ben
>> 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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>>>>>>
>>>>>> Pw_forum at pwscf.org
>>>>>>
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>>> 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,
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>>> ********************************************************
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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)
>>> Tel + 39 06 90672836 - Fax +39 06 90672316
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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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