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