Dear All,
I am getting an error when performing VCA using virtual_v2.x for QE
v6.6 (~qe-6.6/upflib/virtual_v2.x). The error message is,
Fortran runtime error: Attempting to allocate already allocated
variable 'upf_vca'
But VCA works successfully when using virtual_v2.x for QE v6.5
(~qe-6.5/upftools/virtual_v2.x). Both the output files are attached for
your reference. Kindly suggest the solution.
with many thanks and best regards
Soumyadeep
-------------------------------------------------------------------
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: [email protected], [email protected]
-------------------------------------------------------------------
soumyadeep@soumyadeep-HP:~/Downloads/QE/Pseudo/VCA$
/home/soumyadeep/Downloads/QE/qe-6.6/upflib/virtual_v2.x
Generate the UPF pseudopotential for a virtual atom
combining two pseudopootentials in UPF format
Input PP file # 1 in UPF format > Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
file type is UPF v.2
Input PP file # 2 in UPF format > Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
file type is UPF v.2
CAUTION !!! You are mixing pseudos with different number of electrons in
valence
New Pseudo = x Fe.pbe-spn-rrkjus_psl.1.0.0.UPF + (1-x)
Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
mixing parameter x [0<x<1] = 0.5
pseudopotentials have different mesh
1191 1199
3.5072383290558308E-005 3.1444205708776421E-005
101.18023808842830 100.25371972764920
pseudopotentials have different mesh
capel = 853.13024180739092
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
Number of wavefunctions not the same for the two pseudopotentials
interpolate rho_at
done
At line 559 of file virtual_v2.f90
Fortran runtime error: Attempting to allocate already allocated variable
'upf_vca'
soumyadeep@soumyadeep-HP:~/Downloads/QE/Pseudo/VCA$
/home/soumyadeep/Downloads/QE/qe-6.5/upftools/virtual_v2.x
Program VIRTUAL_V2.X v.6.5 starts on 17Dec2020 at 9: 9: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Generate the UPF pseudopotential for a virtual atom
combining two pseudopootentials in UPF format
Input PP file # 1 in UPF format > Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
Input PP file # 2 in UPF format > Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
CAUTION !!! You are mixing pseudos with different number of electrons in
valence
New Pseudo = x Fe.pbe-spn-rrkjus_psl.1.0.0.UPF + (1-x)
Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
mixing parameter x [0<x<1] = 0.5
pseudopotentials have different mesh
1191 1199
3.5072383290558308E-005 3.1444205708776421E-005
101.18023808842830 100.25371972764920
pseudopotentials have different mesh
capel = 853.13024180739092
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
Number of wavefunctions not the same for the two pseudopotentials
interpolate rho_at
done
Output PP file in UPF format : NewPseudo.UPF
Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***
VIRTUAL_V2.X : 1.39s CPU 28.09s WALL
This run was terminated on: 9: 9:29 17Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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