[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
>>>>>>
>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>> ********************************************************
>>>>>
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>>>>> Giuseppe Mattioli
>>>>>
>>>>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>>>>>
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>>>>>
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>>> 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
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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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