[QE-users] Error in virtual_v2.x

[Sriram A]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200926/53fe407c/attachment.html>