[Pw_forum] Fwd:

[MATEUS JOSÉ FERNANDES MARTINS]

Yes, you are correct. You file contaim two types of pseudopotentials, gga
(pbe) and lda.
Try to get pseudopotentials files with same sufixes.



2009/3/3 Asha gupta <toashagupta at gmail.com>

> 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
>
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I am totally at loss. Is there some problem with pseudopotential file??
> Please help
>
> thanks in advance
>
> Asha
>
>
>
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