[Pw_forum] OPIUM pp *.ncpp files error in pw.x

[Eric J. Walter]

Dear Wenmei Ming,

Please forward this post to the OPIUM mailing list:

opium-talk at lists.sourceforge.net

Also, please tell the OPIUM list what version of OPIUM you are using. I
am sure that someone there would be happy to help you.

Sincerely,

Eric J. Walter



明文美 wrote:
> Dear all :
>
> I am using OPIUM to generate norm conversing pseudopotential for Ga,Ni
> and Zr, all the input parameters files are download from the website
> of OPIUM, and I choose to generate the *.ncpp (for PWSCF format)
> format OPIUM files, however, when I want to do self-consistent
> calculation with these OPIUM pps by pw.x, the calculate crashed and
> complained :
> from read_ncpp : error # 1
> order of wavefunctions
> I find the complains in /PW/read_ncpp.f90
>
> Can anyone tell me how to resolve this trouble ?
>
>
> Thanks very much .
> Wenmei Ming
> !!!!!!!!!!!!!!!
>
> my input file is :
> &CONTROL
> title = ZrNi2Ga ,
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> pseudo_dir = '/home/phymwm/PWSCF/espresso-3.2.3/pseudo/' ,
> /
> &SYSTEM
> ibrav = 2,
> celldm(1) = 11.90528,
> ! ; nat = 4,
> ntyp = 3,
> ecutwfc = 40 ,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'methfessel-paxton' ,
> /
> &ELECTRONS
> conv_thr = 1.0D-9 ,
> /
> ATOMIC_SPECIES
> Zr&n! bsp; 91.22000 zr.ncpp
> Ni 58.69000 ni.ncpp
> Ga 69.72000 ga.ncpp
> ATOMIC_POSITIONS alat
> Zr 0.000000000 0.000000000 0.000000000
> Ni -0.250000000 -0.250000000 -0.250000000
> Ni 0.250000000 0.250000000 0.250000000
> Ga 0.500000000 0.000000000 0.000000000
> K_POINTS automatic
> 8 8 8 1 1 1
>
>
>
>
>
>
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