[Pw_forum] inconsistent DFT read

[Marci]

Dear Pan,

I think you simply didn't take care of your pseudopotentials.
NiUS.RRKJ3.UPF and As.gon.UPF corresponds to a PZ (LDA) functional but
Ba.pw91-nsp-van.UPF sets PW91 (GGA) as a functional. Also take care
that you're mixing ultrasoft and norm-conserving pseudopotentials, so
you might need a higher ecutwc and ecutrho.

Yours,
Marton

-----------------------------------------------------
M\'arton V\"or\"os, physicist student
Department of Atomic Physics
Budapest University of Technology and Economics (BUTE)
Budafoki út 8., H-1111, Budapest, Hungary
vormar_at_gmail_dot_com, vm776_at_hszk_dot_bme_dot_hu
-----------------------------------------------------

2009/1/7 潘登 <panda.deng.pan at gmail.com>:
> Dear All,
>
>   I have another problem here.
> the error message:
>
> from readpp : error #         2
>     inconsistent DFT read
>
> and input
>
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch'
>     prefix='BaNiAs',
>     pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
>     outdir='/disk2/xgwan/tmp/'
>  /
>  &system
>     ibrav=7, celldm(1)=7.7702 , celldm(3)=2.806, nat=5, ntyp=3,
>     ecutwfc =18.0
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
> Ba 56.00 Ba.pw91-nsp-van.UPF
> Ni 28.00 NiUS.RRKJ3.UPF
> As 33.00 As.gon.UPF
>
> ATOMIC_POSITIONS
> Ba 0.0000 0.0000  0.0000
> Ni 0.5000 0.0000  0.2500
> Ni 0.0000 0.5000  0.2500
> As 0.0000 0.0000  0.3476
> As 0.0000 0.0000  0.6524
>
> K_POINTS (automatic)
>
> 2 2 2 0 0 0
>
>
>  I do something stupig again.thanks for all the help.
>
> Have a nice day.
>
> Pan Deng
> Nanjing University
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