Why do you need a +0.5 pp? Can you make pp with semicore for regular Cu? -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Sat, Oct 16, 2010 at 9:17 AM, sonu kumar <1009ukumar at gmail.com> wrote: > Dear All QE users and developers, > > I am very sorry for this mail again. > I am unable ?generation of PP for Cu with TM (also with rrkj scheme) > pseudization scheme , when i ?include semicore states 3s and 3p and NLCC, > after making > many-many tries ( variations in ?rc's, logder, V_loc, matching rad for aug > func etc....) > The most comman problem is "negative rho " problem. > I also want to use PAW , but unfortunately even unable to generate USPP. > This is leading ?me to think (not 100% sure through ?very limited > experience) that atomic code is unable to generate pp with both NLCC > and?semicore states and also loosing ?my faith in atomic?code. So i need > help from PP expert or any one willing to help. > > Please see below ?for input file---------------------------- > ?&input > ?? ? title='Cu' > ?? ? zed=29, > ?? ? eminld=-10.0, > ?? ? emaxld=3.0, > ?? ? rlderiv=2.5, > ?? ? nld=3, > ?? ? iswitch=3, > ?? ? config="[Ne] 3s2 3p6 3d10.0 4s0.3 4p0.2" > ?? ? dft='LDA' > ?? ? rel=1, > ??/ > ??&inputp > ?? ?pseudotype=3, > ?? ?nlcc=.true., > ?? ? ?new_core_ps = .true. > ?? ? ?rcore=0.6000 > ?? ?lloc=-1, > ?? ? ?rcloc=2.0000, > ?? ?file_pseudopw='Cu_1.UPF' > ?? ?zval=19, > ?? ?lpaw=.false. > ?? ? ?lnc2paw=.false. > ?? ? ?which_augfun ='PSQ', > ?? ? ?rmatch_augfun= 2.0000, > ?? ?author='sk', > ?? ?tm =.true. > ?? ?!rho0=0.01, > > !nX n l ? occ ? nrg ? rmin ? rcut > ??/ > ?8 > ?3S ?1 0 ?2.00 ? ?0.00 ? ?0.650 ? ?3.0000 ?1 > ?3P ?2 1 ?6.00 ? ?0.00 ? ?0.650 ? ?3.0000 ?1 > ?3D ?3 2 ?10.0 ? ?0.00 ? ?0.650 ? ?2.0000 ? 1 > ?3D ?3 2 ?0.00 ? ?0.10 ? ?0.650 ? ?2.0000 ? 1 > ?4S ?1 0 ?0.30 ? ?0.00 ? ?2.000 ? ?3.2000 ?1 > ?4S ?1 0 ?0.00 ? ?1.95 ? ?2.000 ? ?3.2000 ?1 > ?4P ?2 1 ?0.20 ? ?0.00 ? ?2.600 ? ?3.6000 ?1 > ?4P ?2 1 ?0.00 ? ?0.05 ? ?2.600 ? ?3.6000 ?1 > > ?-------------------input > file?end------------------------------------------- > > > > With Kind Regards, > Sonu > > IITD > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
