[Pw_forum] some help on D3 code

[david yang]

Hi all ,

            I am using D3 code for anharmonic terms calcualtion for ZnO.

But during final step (while executing D3.x  command ) it showing me error
========================================
 task #         0
     from d3_readin : error #         1
     US not implemented
=======================================


My input file looks as

 &control
    calculation='scf'
    restart_mode='from_scratch',
    !pseudo_dir='directory where ps
    !outdir='directory where large files are written/'
    pseudo_dir='./',
    outdir='./'
    prefix='ZnO',
    !ldisp=.true.
 /
 &system
    ibrav=4, celldm(1)=9.826575141,celldm(3)=1.625,nat=4, ntyp=2,
    ecutwfc =16.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Zn 65.39    Zn.pbe-van.UPF
 O  15.9994  O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Zn 0.3333       0.6667  0.0000
Zn 0.6667       0.3333  0.5000
O  0.3333       0.6667  0.3750
O  0.6667       0.3333  0.8750
K_POINTS {automatic}
3 3 3 0 0 0

and D3 file is

Anharm at Q1
&inputph
   prefix = 'ZnO',
   fildrho = 'ZnO.drho_Q1',
   fild0rho = 'ZnO.drho_Q1',
   amass(1) = 65.39,
   amass(2) = 15.9994,
   outdir = './',
   fildyn = 'ZnO.anh_Q1',
 /
0.0 0.0 0.0


I believe that this error is related to pseudo potential and i tried
changing pseudo potential but nothing is working .

Can any give me quick  suggestion  on this matter.


Thanks in advance



regards
David Yang
NTU
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