[Pw_forum] Fwd: inconsistent DFT read

[Giovanni Cantele]

Asha gupta wrote:
> Hi all,
>   I am new to this forum. Recently, started DFT calculations. I have two
> similar input files a sshown below:
>
>
> FIRST ONE
> &control
>     calculation='vc-relax',
>     pseudo_dir = '/home/waghmare/asha/pseudo/',
>     outdir='/home/waghmare/asha/CeFeO/tmp/',
>     tstress = .true.
>     tprnfor = .true.
>     prefix='CeFeO'
>   /
>   &system
>     ibrav=0,
>     nat= 23,
>     ntyp=3,
>     ecutwfc = 30.0,
>     ecutrho = 180.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.003,
>     nbnd=110,
>   /
>   &electrons
>     conv_thr = 1.0e-6,
>     mixing_beta = 0.1,
>   /
>   &ions
> /
>   &cell
>   cell_dynamics = 'damp-pr' ,
>   /
> ATOMIC_SPECIES
> Fe 55.85    fe_lda_sc.UPF
> Ce 140.116  Ce_lda_sc.UPF
> O  16.00    O.pz-rrkjus.UPF
> CELL_PARAMETERS
> 10.22   0.00  0.00
>   0.00  10.22  0.00
>   0.00   0.00 20.44
>
> ATOMIC_POSITIONS (crystal)
> Ce   0.000   0.000   0.000
> Ce   0.000   0.000   0.500
> Ce   0.000   0.500   0.250
> Ce   0.000   0.500   0.750
> Ce   0.500   0.000   0.250
> Ce   0.500   0.000   0.750
> Fe   0.500   0.500   0.500
> Ce   0.500   0.500   0.000
> O    0.250   0.250   0.150
> O    0.250   0.250   0.625
> O    0.250  -0.250   0.125
> O    0.250   0.250  -0.125
> O    0.250   0.250  -0.625
> O   -0.250   0.250   0.125
> O   -0.250   0.250   0.625
> O   -0.250  -0.250   0.125
> O   -0.250  -0.250   0.625
> O   -0.250   0.250  -0.125
> O   -0.250   0.250  -0.625
> O    0.250  -0.250  -0.125
> O    0.250  -0.250  -0.625
> O   -0.250  -0.250  -0.125
> O   -0.250  -0.250  -0.625
> K_POINTS {automatic}
> 4  4  4  0  0  0
>
>
> SECOND ONE
>
> &control
>     calculation='vc-relax',
>     pseudo_dir = '/home/waghmare/asha/pseudo/',
>     outdir='/home/waghmare/asha/CeMnO/tmp/',
>     tstress = .true.
>     tprnfor = .true.
>     prefix='CeMnO'
>   /
>   &system
>     ibrav=0,
>     nat= 23,
>     ntyp=3,
>     ecutwfc = 30.0,
>     ecutrho = 180.0,
>     occupations='smearing',
>     smearing='methfessel-paxton',
>     degauss=0.003,
>     nbnd=110,
>   /
>   &electrons
>     conv_thr = 1.0e-6,
>     mixing_beta = 0.1,
>   /
>   &ions
> /
>   &cell
>   cell_dynamics = 'damp-pr' ,
>   /
> ATOMIC_SPECIES
> Mn 54.94   Mn.pbe-sp-van.UPF
> Ce 140.116  Ce_lda_sc.UPF
> O  16.00    O.pz-rrkjus.UPF
>
> CELL_PARAMETERS
> 10.22   0.00  0.00
>   0.00  10.22  0.00
>   0.00   0.00 20.44
>
> ATOMIC_POSITIONS (crystal)
> Ce   0.000   0.000   0.000
> Ce   0.000   0.000   0.500
> Ce   0.000   0.500   0.250
> Ce   0.000   0.500   0.750
> Ce   0.500   0.000   0.250
> Ce   0.500   0.000   0.750
> Mn   0.500   0.500   0.500
> Ce   0.500   0.500   0.000
> O    0.250   0.250   0.150
> O    0.250   0.250   0.625
> O    0.250  -0.250   0.125
> O    0.250   0.250  -0.125
> O    0.250   0.250  -0.625
> O   -0.250   0.250   0.125
> O   -0.250   0.250   0.625
> O   -0.250  -0.250   0.125
> O   -0.250  -0.250   0.625
> O   -0.250   0.250  -0.125
> O   -0.250   0.250  -0.625
> O    0.250  -0.250  -0.125
> O    0.250  -0.250  -0.625
> O   -0.250  -0.250  -0.125
> O   -0.250  -0.250  -0.625
> K_POINTS {automatic}
> 4  4  4  0  0  0
>
> My problem is while the first one is running properly the second one is
> showing an error message like
>
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from readpp : error #         2
>      inconsistent DFT read
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The error is related to the different kind of pseudopotentials used in 
the second run (some LDA, some GGA). The code prevents you from
doing that, you can overcome this by commenting the corrsponding lines 
in the source code.


A good practice is searching both the forum archive and the QE wiki. 
This is one of the questions discussed several times in the forum.
In this case you may have a look here:
http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_(PWscf)#pw.x_stops_with_.27inconsistent_DFT.27_error
or here:
http://www.democritos.it/pipermail/pw_forum/2009-January/011162.html   
(link to links!)



giovanni

-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
        giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it