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.
Paolo On Fri, Sep 25, 2020 at 9:04 PM Sriram A <sriram...@gmail.com> wrote: > Dear Users and Experts, > 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. > Kindly help me rectify the same. > >> $ virtual_v2.x >> >> Generate the UPF pseudopotential for a virtual atom >> combining two pseudopootentials in UPF format >> >> Input PP file # 1 in UPF format > Pb.pbe-dn-kjpaw_psl.0.2.2.UPF >> file type is UPF v.2 >> >> Input PP file # 2 in UPF format > Sn_pbe_v1.uspp.F.UPF >> file type is UPF v.1 >> >> New Pseudo = x Pb.pbe-dn-kjpaw_psl.0.2.2.UPF + (1-x) Sn_pbe_v1.uspp.F.UPF >> mixing parameter x [0<x<1] = 0.5 >> DFT1=SLA PW PBX PBC, DFT2=SLA PW PBE PBE >> BEWARE! CHECK THAT THEY ARE THE SAME! >> pseudopotentials have different mesh >> 1281 891 >> 1.1120511775055081E-005 0.0000000000000000 >> 98.818096677748585 208.09131428600000 >> pseudopotentials have different mesh >> capel = 16570.458924195918 >> INTERPOLATE = T >> interpolate rho_atc >> done >> interpolate vloc0 >> interpolate betar >> interpolate betar >> interpolate betar >> interpolate betar >> interpolate betar >> interpolate betar >> upf(1)%lll = 0 0 1 1 >> 2 2 >> upf(2)%lll = 0 0 1 1 >> 2 2 >> pp_dij completed. >> pp_qij >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate qfunc >> done >> interpolate chi >> interpolate chi >> interpolate chi >> interpolate rho_at >> done >> At line 559 of file virtual_v2.f90 >> Fortran runtime error: Attempting to allocate already allocated variable >> 'upf_vca' >> >> Error termination. Backtrace: >> #0 0x7fd2d3b8f2ed in ??? >> #1 0x7fd2d3b8fed5 in ??? >> #2 0x7fd2d3b902a7 in ??? >> #3 0x5587508fddfd in compute_virtual_ >> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:559 >> #4 0x5587508ffc07 in virtual_test >> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:85 >> #5 0x5587508f286e in main >> at /home/sriram/qe-6.6/upflib/virtual_v2.f90:29 >> > > Thanks in advance, > *Sriram A* > B.Tech Metallurgical and Materials Engineering, > National Institute of Technology Tiruchirappalli > Tiruchirappalli 620015 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
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