Dear Thomas, Thank you very much. I will have a look. Thanks and Regards, Manu
On Tue, Aug 30, 2016 at 5:49 AM, Thomas Brumme <thomas.bru...@mpsd.mpg.de> wrote: > Dear Manu, > > first of all, please note that I'm not an expert in pseudopotential > creation! Anyway... > > If I use the input of the pslibrary 1.0 as a starting point, I have no > problems in creating a pseudo... > The logarithmic derivatives look fine, there are no ghosts and also the > energies are ok... Yet, just ok... > The transferability will be not so good as the difference between the > all-electron calculation and the > ps one for the normal, uncharged groundstate of Ti shows a difference of > about 1 mRy for the states > of the n=3 shell and also the 3s states for the +2 charged state is off by > 1 mRy... Yet, these are > semi-core states and maybe you're not interested in them... > > I think that it is always better to include all states of one shell > (except maybe f-states) even if there are > not occupied... In fact, even if the 3d shell is empty for the +4 > oxidation state, it is lower in energy than > the 4s and 4p... Not including it in the pseudo makes not sense... > > Maybe you should try using not the +4 state to create the pseudo... Maybe > the +2 or the normal state > gives in the end better energies AND transferability... Or try changing > the radii... Or wait until someone > with more knowledge in the creation of pseudos answers :) > > Anyway, here the input I used: > > &input > title='Ti d', > zed=22.0, > rel=1, > config='[Ar] 3d0.0 4s0 4p0', > iswitch=3, > dft='PBE' > nld=5, > rlderiv=2.0, > eminld=-14, > emaxld=2, > deld=0.012d0, > / > &inputp > lpaw=.true., > pseudotype=3, > file_pseudopw='Ti.pbe-spn-kjpaw.UPF', > author='ADC modified by TB', > lloc=-1, > rcloc=1.6, > which_augfun='BESSEL', > rmatch_augfun_nc=.true., > nlcc=.true., > new_core_ps=.true., > rcore=0.7, > tm=.true. > lgipaw_reconstruction=.true. > use_paw_as_gipaw=.true. > / > 6 > 3S 1 0 2.00 0.00 0.85 1.30 0.0 > 4S 2 0 0.00 0.00 0.85 1.30 0.0 > 3P 2 1 6.00 0.00 0.85 1.60 0.0 > 4P 3 1 0.00 0.00 0.85 1.60 0.0 > 3D 3 2 0.00 0.00 0.85 1.50 0.0 > 3D 3 2 0.00 0.05 0.85 1.50 0.0 > > > and the input for the test: > > > &input > title='Ti d', > zed=22.0, > rel=1, > config='[Ar] 3d0.0 4s0 4p0', > iswitch=2, > dft='PBE' > / > &test > file_pseudo='Ti.pbe-spn-kjpaw.UPF', > nconf=3 > configts(1)='3s2 3p6 3d0 4s0 4p0' > configts(2)='3s2 3p6 3d2 4s2 4p0' > configts(3)='3s2 3p6 3d0 4s2 4p0' > ecutmin=50, ecutmax=200, decut=25 > rm=100 > / > > Regards > > Thomas > > > > > On 08/29/2016 07:05 PM, Manu Hegde wrote: > > Hi Thomas, > Here is my input file, I have modified the EPFL-THEOS one. I have attached > both input and test file (out put). But I found a pw-91 GGA, one which is > verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is > close to Ti4+. I started using the same. > > One I have attached is PBE and my relax calculations did not converge. > > Regards, > Manu > (University of Waterloo) > > On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme <thomas.bru...@mpsd.mpg.de >> > wrote: >> >> >>> I would say, that it is usually a bad sign if there are nodes which >>> shouldn't be there, but I could be wrong... >>> >> ... but you aren't: pseudized atomic wavefunctions should be nodeless >> >> Paolo >> >> On 08/27/2016 09:06 PM, Manu Hegde wrote: >> >>> Hello All, >>> Posting again there was a typo. >>> I am trying to generate Ti pseudopotential with oxidation state *+4*. I >>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. >>> When I did the PP test, i found this warning >>> Warning: n=1, l=0 expected 0 nodes, found 3 >>> Setting wfc to zero for this iteration >>> >>> Is it okay to use this PP for further calculations? >>> >>> Thank You, >>> >>> Manu >>> >>> (University of Waterloo) >>> >>> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde <mhe...@uwaterloo.ca> wrote: >>> >>>> Hello All, >>>> >>>> I am trying to generate Ti pseudopotential with oxidation state +5. I >>>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. >>>> When I did the PP test, i found this warning >>>> Warning: n=1, l=0 expected 0 nodes, found 3 >>>> Setting wfc to zero for this iteration >>>> >>>> Is it okay to use this PP for further calculations? >>>> >>>> Thank You, >>>> >>>> Manu >>>> >>>> (University of Waterloo) >>>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing >>> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum >>> >>> -- >>> Dr. rer. nat. Thomas Brumme >>> Max Planck Institute for the Structure and Dynamics of Matter >>> Luruper Chaussee 149 >>> 22761 Hamburg >>> >>> Tel: +49 (0)40 8998 6557 >>> >>> email: thomas.bru...@mpsd.mpg.de >>> >>> _______________________________________________ Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. >>> Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax >>> +39-0432-558222 >>> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> <http://pwscf.org/mailman/listinfo/pw_forum> >> _______________________________________________ Pw_forum mailing list >> Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing > listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > -- > Dr. rer. nat. Thomas Brumme > Max Planck Institute for the Structure and Dynamics of Matter > Luruper Chaussee 149 > 22761 Hamburg > > Tel: +49 (0)40 8998 6557 > > email: thomas.bru...@mpsd.mpg.de > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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