Hi all ,<div><br></div><div> I am using D3 code for anharmonic terms calcualtion for ZnO.</div><div><br></div><div>But during final step (while executing D3.x command ) it showing me error </div><div>========================================</div>
<div><div> task # 0</div><div> from d3_readin : error # 1</div><div> US not implemented</div></div><div>=======================================</div><div><br></div><div><br></div><div>My input file looks as </div>
<div><br></div><div><div> &control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div> !pseudo_dir='directory where ps</div><div> !outdir='directory where large files are written/'</div>
<div> pseudo_dir='./',</div><div> outdir='./'</div><div> prefix='ZnO',</div><div> !ldisp=.true.</div><div> /</div><div> &system</div><div> ibrav=4, celldm(1)=9.826575141,celldm(3)=1.625,nat=4, ntyp=2,</div>
<div> ecutwfc =16.0</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-8</div><div> mixing_beta = 0.7</div><div> /</div><div>ATOMIC_SPECIES</div><div> Zn 65.39 Zn.pbe-van.UPF</div><div> O 15.9994 O.pbe-van_ak.UPF</div>
<div>ATOMIC_POSITIONS</div><div>Zn 0.3333 0.6667 0.0000</div><div>Zn 0.6667 0.3333 0.5000</div><div>O 0.3333 0.6667 0.3750</div><div>O 0.6667 0.3333 0.8750</div><div>K_POINTS {automatic}</div>
<div>3 3 3 0 0 0</div></div><div><br></div><div>and D3 file is </div><div><br></div><div><div>Anharm at Q1</div><div>&inputph</div><div> prefix = 'ZnO',</div><div> fildrho = 'ZnO.drho_Q1',</div><div>
fild0rho = 'ZnO.drho_Q1',</div><div> amass(1) = 65.39,</div><div> amass(2) = 15.9994,</div><div> outdir = './',</div><div> fildyn = 'ZnO.anh_Q1',</div><div> /</div><div>0.0 0.0 0.0</div>
</div><div><br></div><div><br></div><div>I believe that this error is related to pseudo potential and i tried changing pseudo potential but nothing is working .</div><div><br></div><div>Can any give me quick suggestion on this matter.</div>
<div><br></div><div><br></div><div>Thanks in advance </div><div><br></div><div><br></div><div><br></div><div>regards</div><div>David Yang</div><div>NTU </div>
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