[Pw_forum] atomic making a pp for chromium

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Jun 5 16:16:00 CEST 2013


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
> > 
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> > 
> > 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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