[Pw_forum] EXX_examples , Molecules and InAs

[Layla Martin-Samos]

Dear Saeedeh, your input has two problems:

1) & control -->> write it without space &control
2) nqx1 = 1nq , nqx2=1nq ...-->> nqx1=1

cheers

Layla

2012/9/3 Saeedeh S Ravandi <sxr109320 at utdallas.edu>

> 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
>
>
>
>
> 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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