[Pw_forum] EXX_examples , Molecules and InAs

[Axel Kohlmeyer]

On Mon, Sep 3, 2012 at 2:12 PM, Saeedeh S Ravandi
<sxr109320 at utdallas.edu> wrote:
> Dear Layala ,
>
> Thanks for running EXX , my question wasnt about si , I was wondering if the molecules in your examples are working or not ?
>
> Do you have any idea, why , I am keep getting this error (as my input file , I am following the example) : This is the error"
>
> from read-namelists : error # 88
> reading namelists control

that error message has nothing to do with EXX, but is a fundamental
input syntax error.

axel.


>
>
>
> MY INPUT FILE :
>
> & control
>
> calculation='scf'
> restart_mode= 'from_scratch'
> prefix= ' InAs'
> pseudo_dir= '$PSEUDO_DIR/'
> outdir= '$TMP_DIR/'
> /
> &system
>   ibrav =2, celldm(1) =11.389792, nat=2, ntyp=2 , nbnd=16, input_dft='hse', nqx1=1nq, nqx2=1nq,  nqx3=1nq, ecutwft=18.0, x_gamma_extrapolation = ".TRUE."
> /
> &electrons
>  mixing_beta = 0.7D0
> /
> ATOMIC_SPECIES
>  In 114.818 In.pz-bhs.UPF
>  As 74.92160 As.pz-bhs.UPF
> ATOMIC_POSITIONS
>  In  0.00 0.00 0.00
>  As  0.25 0.25 0.25
> K_POINTS automatic
> 3 3 3 0 0 0
>
>
>
>
>
>
>
> Best Regards,
> Saeedeh Ravandi
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.