[Pw_forum] What is happening?

[Roberto G. A. Veiga]

Ok, Eyvaz. Thank you!!!
 
[]s,
 
Roberto

Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
Hello Roberto,

It means that pseudopotentials(PsP) you are using
were generated using different exchange-correlation
functionals. So, you have to choose PsP with the same
functionals. 

Bests,
Eyvaz.



--- "Roberto G. A. Veiga" wrote:

> Thanks, Eyvaz, but... now I'm seeing the following
> error message:
> 
> from readpp : error # 2
> inconsistent DFT read
> 
> []s,
> 
> Roberto
> 
> Eyvaz Isaev wrote:
> Hi, 
> 
> Please find attached file as your corrected input.
> Generally, you forgot quots for some keywords in
> &control section. 
> Besides, ecutrho was unacceptable. It should be at
> least 4*ecutwfc, but you specified just 4 (Ry) which
> is, sure, too low.
> 
> I also would like to advice you to put temporary
> files
> in another directory. It is also recommended to keep
> pseudopotentials in a specified folder (say,
> /your/PWSCF/directory/pseudo). 
> 
> 
> Bests, and Happy New Year,
> Eyvaz.
> 
> --- "Roberto G. A. Veiga" wrote:
> 
> > Hi, friends:
> > 
> > when I try to run the following PW input
> > 
> >
>
--------------------------------------------------------------------------
> > 
> > 
> > &CONTROL
> > 
> > title = BF3(HF) ,
> > 
> > calculation = 'scf' ,
> > 
> > restart_mode = 'restart' ,
> > 
> > outdir = . ,
> > 
> > pseudo_dir = . ,
> > 
> > prefix = BF3(HF)_ ,
> > 
> > tstress = .false. ,
> > 
> > tprnfor = .true. ,
> > 
> > tefield = .false. ,
> > 
> > /
> > 
> > &SYSTEM
> > 
> > ibrav = 0,
> > 
> > celldm(1) = 24,
> > 
> > nat = 6,
> > 
> > ntyp = 3,
> > 
> > ecutwfc = 50 ,
> > 
> > ecutrho = 4 ,
> > 
> > /
> > 
> > &ELECTRONS
> > 
> > diagonalization = 'cg' ,
> > 
> > diago_cg_maxiter = 100,
> > 
> > /
> > 
> > CELL_PARAMETERS cubic 
> > 
> > 1.000000000 0.000000000 0.000000000 
> > 
> > 0.000000000 1.000000000 0.000000000 
> > 
> > 0.000000000 0.000000000 1.000000000 
> > 
> > ATOMIC_SPECIES
> > 
> > B 10.81100 B.UPF 
> > 
> > F 18.99840 F.UPF 
> > 
> > H 1.00794 H.UPF 
> > 
> > ATOMIC_POSITIONS angstrom 
> > 
> > B -1.824896638 0.195666675 0.202809892
> > 
> > 
> > F -2.729464011 -1.082750705 1.576871537
> > 
> > 
> > F -1.392329705 0.509287484 -1.721146223
> > 
> > 
> > F -0.629450936 1.269468177 1.602476404
> > 
> > 
> > F -6.330946654 1.609929316 -0.892876570
> > 
> > 
> > H -6.455784057 2.768638698 -1.739796139
> > 
> > 
> > K_POINTS automatic 
> > 
> > 1 1 1 1 1 1 
> > 
> > 
> > 
> >
>
--------------------------------------------------------------------------
> > 
> > I see an error 64 when PW.X is reading namelist
> > control. What's happening? I'm using PW.X 2.0.4
> > compiled by Intel Fortran 8 in a Red Hat Linux box
> > and the input was generated using PWGUI.
> > 
> > Thanks in advance,
> > 
> > Roberto Veiga
> > 
> > 
> > ---------------------------------
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> 
> 
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> 
> 
> > ATTACHMENT part 2 application/octet-stream
> name=BF3
> 
> 
> ---------------------------------
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