<div dir="ltr">I have tried to run the as the examples directory suggested for Al and also other elements.<div>Sorry I did not frame my question properly.</div><div><br></div><div>Here it is:</div><div>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.</div><div>So how can I add manually the 3d section to the <PP_PSWFC> section? </div><div><br></div><div>For reference my input file is as follows: This is from the pslibrary module of Andrea Dal Corso!</div><div><div> &input</div><div> title='Al',</div><div> zed=13.0, ! The nuclear charge</div><div> rel=1, ! 1 refers to Scalar Relativistic PP</div><div> config='[Ne] 3s2.0 3p1 3d0', !Electronic configuration</div><div> max_out_wfc = 3,</div><div> iswitch=3, !3 refers to PP generation</div><div> dft='PBE' ! Exchange correlation Functional to be used</div><div> /</div><div> &inputp</div><div> lpaw=.false., ! No projector augmented waves</div><div> pseudotype=3, ! 3 refers to Ultrasoft PP</div><div> lsave_wfc = .true.</div><div> file_pseudopw='Al.pbe-nl-rrkjus_psl.1.0.0.UPF', !File name</div><div> file_wfcusgen='ld1ustest.dat',</div><div> author='SKR',</div><div> lloc=-1, !Angular momentum of the local channel</div><div> rcloc=1.5, !Radius for local pseudopotential</div><div> which_augfun='PSQ',</div><div> rmatch_augfun_nc=.true.,</div><div> nlcc=.true., ! non-linear core correction</div><div> new_core_ps=.true., ! Uses Bessel functions</div><div> rcore=1.8, ! Matching radius for the smoothing of the core charge</div><div> tm=.false. ! No Troullier-Martins pseudization, hence uses RRKJ</div><div> /</div><div>6</div><div>3S 1 0 2.00 0.00 1.50 1.90 0.0</div><div>3S 1 0 0.00 6.00 1.50 1.90 0.0</div><div>3P 2 1 1.00 0.00 1.50 1.90 0.0</div><div>3P 2 1 0.00 3.50 1.50 1.90 0.0</div><div>3D 3 2 0.00 -0.10 1.50 1.90 0.0</div><div>3D 3 2 0.00 1.00 1.50 1.90 0.0</div></div><div><br></div><div>Any suggestions would help. Thanks again!</div><div><br></div><div>Sai</div><div><br></div><div><br></div><div>---------------------------------------------</div><div>Sai Ramadugu</div><div>University of Iowa</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 23, 2014 at 3:54 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Run the atomic code with a pseudopotential (examples in the<br>
distribution) and you will have the ld1ps.wfc file<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
On Mon, 2014-12-22 at 16:58 -0600, Sai Kumar Ramadugu wrote:<br>
> Dear Paolo,<br>
><br>
><br>
> After your email, I checked to see how this can be added. The<br>
> ld1ps.wfc has the values for 3s, 3p in the case of Al and those are<br>
> printed in the <PP_PSWFC> tag in a four column format. If I just do a<br>
> all electron calculation with iswitch=1, then the ld1.wfc prints the<br>
> 3d but that calculation will not generate the ld1ps.wfc from which the<br>
> 3d atomic states would be written to the pseudopotential file.<br>
><br>
><br>
> How can I manually add the atomic d states to the <PP_PSWFC>? If there<br>
> is something that I dont understand, I am willing to read more to<br>
> implement it. Please point me!<br>
><br>
><br>
> Thanks for your time again!<br>
><br>
><br>
> Regards<br>
> Sai Ramadugu<br>
><br>
> On Mon, Dec 22, 2014 at 3:34 PM, Paolo Giannozzi<br>
> <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br>
> On Mon, 2014-12-22 at 12:37 -0600, Sai Kumar Ramadugu wrote:<br>
> > Dear PWSCF Users,<br>
> ><br>
> ><br>
> > I am running a calculation Aluminum based nanoparticle and I<br>
> want to<br>
> > calculate the PDOS for this structure (consists of Al, O and<br>
> H). We<br>
> > suspect some d mixing using other code (DMol3). I wanted to<br>
> generate<br>
> > the PDOS for this structure and no matter which Al<br>
> pseudopotential I<br>
> > used, there are no d states in PDOS calculation.<br>
><br>
> "no matter" as long as you use a PP for Al containing no d<br>
> atomic<br>
> states. It is also possible to manually add atomic d states<br>
> from<br>
> an atomic calculation to the <PP_PSWFC> tag<br>
><br>
> Paolo<br>
><br>
> > I tried to download pslibrary1.0.0 and tweak the Al.in file<br>
> so that I<br>
> > could generate the PDOS with d states for PDOS, but was<br>
> unsuccessful.<br>
> > Any suggestions are welcome.<br>
> ><br>
> ><br>
> > Thanks for your time.<br>
> ><br>
> > Regards<br>
> > Sai<br>
> ><br>
> ><br>
> > --------------------------------------<br>
> > Sai Ramadugu<br>
> > Department of Chemistry,<br>
> > University of Iowa<br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> _______________________________________________<br>
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><br>
><br>
><br>
><br>
> -----------------------------<br>
> Sai Ramadugu<br>
> Department of Chemistry,<br>
> University of Iowa.<br>
><br>
><br>
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</div></div></blockquote></div><br></div>