<div dir="ltr"><div>It may not be the reason for the error you get, but: Pb is a PAW potential. I do not think VCA is implemented for PAW.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 25, 2020 at 9:04 PM Sriram A <<a href="mailto:sriramt74@gmail.com">sriramt74@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Users and Experts,</div><div>I am trying to use VCA to mix UPF files for Pb and Sn, and Se and Te for a High Entropy Alloy. Using virtual_v2.x gives me the following error.</div><div> Kindly help me rectify the same.<br></div><div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> $ virtual_v2.x<br> <br> Generate the UPF pseudopotential for a virtual atom <br> combining two pseudopootentials in UPF format <br> <br> Input PP file # 1 in UPF format > Pb.pbe-dn-kjpaw_psl.0.2.2.UPF<br>file type is UPF v.2<br> <br> Input PP file # 2 in UPF format > Sn_pbe_v1.uspp.F.UPF <br>file type is UPF v.1<br> <br> New Pseudo = x Pb.pbe-dn-kjpaw_psl.0.2.2.UPF + (1-x) Sn_pbe_v1.uspp.F.UPF<br> mixing parameter x [0<x<1] = 0.5<br> DFT1=SLA PW PBX PBC, DFT2=SLA PW PBE PBE<br> BEWARE! CHECK THAT THEY ARE THE SAME!<br> pseudopotentials have different mesh <br> 1281 891<br> 1.1120511775055081E-005 0.0000000000000000 <br> 98.818096677748585 208.09131428600000 <br> pseudopotentials have different mesh <br> capel = 16570.458924195918 <br> INTERPOLATE = T<br> interpolate rho_atc<br> done<br> interpolate vloc0<br> interpolate betar<br> interpolate betar<br> interpolate betar<br> interpolate betar<br> interpolate betar<br> interpolate betar<br> upf(1)%lll = 0 0 1 1 2 2<br> upf(2)%lll = 0 0 1 1 2 2<br> pp_dij completed.<br> pp_qij<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate qfunc<br> done<br> interpolate chi<br> interpolate chi<br> interpolate chi<br> interpolate rho_at<br> done<br>At line 559 of file virtual_v2.f90<br>Fortran runtime error: Attempting to allocate already allocated variable 'upf_vca'<br><br>Error termination. Backtrace:<br>#0 0x7fd2d3b8f2ed in ???<br>#1 0x7fd2d3b8fed5 in ???<br>#2 0x7fd2d3b902a7 in ???<br>#3 0x5587508fddfd in compute_virtual_<br> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:559<br>#4 0x5587508ffc07 in virtual_test<br> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:85<br>#5 0x5587508f286e in main<br> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:29<br></blockquote></div><div><br></div><div>Thanks in advance,<br></div><div><div dir="ltr"><div dir="ltr"><b>Sriram A</b><div>B.Tech Metallurgical and Materials Engineering,</div><div>National Institute of Technology Tiruchirappalli</div><div>Tiruchirappalli 620015</div></div></div></div></div></div>
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