> 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 > >>>> > >>>> _______________________________________________ > >>>> > >>>> Pw_forum mailing list > >>>> > >>>> Pw_forum at pwscf.org > >>>> > >>>> http://pwscf.org/mailman/listinfo/pw_forum > >>> > >>> ******************************************************** > >>> > >>> - Article premier - Les hommes naissent et demeurent > >>> > >>> libres et ?gaux en droits. Les distinctions sociales > >>> > >>> ne peuvent ?tre fond?es que sur l'utilit? commune > >>> > >>> - Article 2 - Le but de toute association politique > >>> > >>> est la conservation des droits naturels et > >>> > >>> imprescriptibles de l'homme. Ces droits sont la libert?, > >>> > >>> la propri?t?, la s?ret? et la r?sistance ? 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 > >>> > >>> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > > > > ******************************************************** > > - Article premier - Les hommes naissent et demeurent > > libres et ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? 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 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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
