[QE-users] Error in virtual_v2.x

[Paolo Giannozzi]

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 <sriramt74 at 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
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-- 
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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