I have tried to run the as the examples directory suggested for Al and also other elements. Sorry I did not frame my question properly.
Here it is: If I run a pseudopotential generation calculation with iswitch=3, then the ld1.wfc prints the 3d but the ld1ps.wfc does not print the 3d states and hence the generated UPF does not 3d in <PP_PSWFC> section. So how can I add manually the 3d section to the <PP_PSWFC> section? For reference my input file is as follows: This is from the pslibrary module of Andrea Dal Corso! &input title='Al', zed=13.0, ! The nuclear charge rel=1, ! 1 refers to Scalar Relativistic PP config='[Ne] 3s2.0 3p1 3d0', !Electronic configuration max_out_wfc = 3, iswitch=3, !3 refers to PP generation dft='PBE' ! Exchange correlation Functional to be used / &inputp lpaw=.false., ! No projector augmented waves pseudotype=3, ! 3 refers to Ultrasoft PP lsave_wfc = .true. file_pseudopw='Al.pbe-nl-rrkjus_psl.1.0.0.UPF', !File name file_wfcusgen='ld1ustest.dat', author='SKR', lloc=-1, !Angular momentum of the local channel rcloc=1.5, !Radius for local pseudopotential which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., ! non-linear core correction new_core_ps=.true., ! Uses Bessel functions rcore=1.8, ! Matching radius for the smoothing of the core charge tm=.false. ! No Troullier-Martins pseudization, hence uses RRKJ / 6 3S 1 0 2.00 0.00 1.50 1.90 0.0 3S 1 0 0.00 6.00 1.50 1.90 0.0 3P 2 1 1.00 0.00 1.50 1.90 0.0 3P 2 1 0.00 3.50 1.50 1.90 0.0 3D 3 2 0.00 -0.10 1.50 1.90 0.0 3D 3 2 0.00 1.00 1.50 1.90 0.0 Any suggestions would help. Thanks again! Sai --------------------------------------------- Sai Ramadugu University of Iowa On Tue, Dec 23, 2014 at 3:54 PM, Paolo Giannozzi <[email protected]> wrote: > Run the atomic code with a pseudopotential (examples in the > distribution) and you will have the ld1ps.wfc file > > P. > > On Mon, 2014-12-22 at 16:58 -0600, Sai Kumar Ramadugu wrote: > > Dear Paolo, > > > > > > After your email, I checked to see how this can be added. The > > ld1ps.wfc has the values for 3s, 3p in the case of Al and those are > > printed in the <PP_PSWFC> tag in a four column format. If I just do a > > all electron calculation with iswitch=1, then the ld1.wfc prints the > > 3d but that calculation will not generate the ld1ps.wfc from which the > > 3d atomic states would be written to the pseudopotential file. > > > > > > How can I manually add the atomic d states to the <PP_PSWFC>? If there > > is something that I dont understand, I am willing to read more to > > implement it. Please point me! > > > > > > Thanks for your time again! > > > > > > Regards > > Sai Ramadugu > > > > On Mon, Dec 22, 2014 at 3:34 PM, Paolo Giannozzi > > <[email protected]> wrote: > > On Mon, 2014-12-22 at 12:37 -0600, Sai Kumar Ramadugu wrote: > > > Dear PWSCF Users, > > > > > > > > > I am running a calculation Aluminum based nanoparticle and I > > want to > > > calculate the PDOS for this structure (consists of Al, O and > > H). We > > > suspect some d mixing using other code (DMol3). I wanted to > > generate > > > the PDOS for this structure and no matter which Al > > pseudopotential I > > > used, there are no d states in PDOS calculation. > > > > "no matter" as long as you use a PP for Al containing no d > > atomic > > states. It is also possible to manually add atomic d states > > from > > an atomic calculation to the <PP_PSWFC> tag > > > > Paolo > > > > > I tried to download pslibrary1.0.0 and tweak the Al.in file > > so that I > > > could generate the PDOS with d states for PDOS, but was > > unsuccessful. > > > Any suggestions are welcome. > > > > > > > > > Thanks for your time. > > > > > > Regards > > > Sai > > > > > > > > > -------------------------------------- > > > Sai Ramadugu > > > Department of Chemistry, > > > University of Iowa > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > ----------------------------- > > Sai Ramadugu > > Department of Chemistry, > > University of Iowa. > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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