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 >>>>>> >>>>>> _______________________________________________ >>>>>> >>>>>> 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum