Because phonon is very sensitive to the configuration of your model, I think you'd better do a relax or vc-relax before phonon calculation with strict convergence threshold, of cource, if you can do a series of scf convergence tests before relax/vc-relax would be much better.<br>In K-Points case, you can use K_POINTS automatic (MP grid method) to make higher density mesh for more precise calculation.<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><br>At 2011-06-10 17:14:54£¬yhho <yhho@pub.iams.sinica.edu.tw> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div><font size="2">Dear all,</font></div>
<div><font size="2">I'm doing phonon dispersion now.</font></div>
<div><font size="2">And I have an big question about what do I put on the last
part of scf.in</font></div>
<div><font size="2"></font> </div>
<div><font size="2"> &control<br> calculation
='scf'<br> restart_mode ='from_scratch'<br>
pseudo_dir
='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/'<br> outdir
='./'<br> prefix
='AuC'<br> /<br> &system<br> ibrav
=4<br> celldm(1)= 4.6514<br> celldm(3)=
2.3000<br> nat = 2<br> ntyp =
1<br> ecutwfc = 24.0<br> ecutrho =
240.0<br> occupations ='smearing'<br>
degauss= 0.02<br> /<br> &electrons<br>
diagonalization= 'david'<br> conv_thr =
1.0d-12<br> mixing_beta =
0.7<br> /<br>ATOMIC_SPECIES<br> C 12.0107
C.pz-rrkjus.UPF<br>ATOMIC_POSITIONS<br>C
-0.083366564 0.977700685
0.5000000<br>C 0.416699897
0.688965982 0.5000000<br>K_POINTS<br><font color="#ff0000">10<br> 0.1250000 0.1250000
0.1250000 1.00<br> 0.1250000 0.1250000
0.3750000 3.00<br> 0.1250000 0.1250000
0.6250000 3.00<br> 0.1250000 0.1250000
0.8750000 3.00<br> 0.1250000 0.3750000
0.3750000 3.00<br> 0.1250000 0.3750000
0.6250000 6.00<br> 0.1250000 0.3750000
0.8750000 6.00<br> 0.1250000 0.6250000
0.6250000 3.00<br> 0.3750000 0.3750000
0.3750000 1.00<br> 0.3750000 0.3750000
0.6250000 3.00<br></font></font></div>
<div><font size="2">Now I'm using the K_PONITS which examples applyed but the
result is still bad.</font></div>
<div><font size="2"></font><font size="2">I think it's wrong to use example
k-ponits.</font></div>
<div><font size="2">but I still don't know what should I put on it.</font></div>
<div><font size="2">Please give me some suggestions. Thank you very
much.</font></div>
<div><font size="2"></font> </div>
<div>
<div><font size="2">--</font></div>
<div>
<div>
<div><font face="Arial" size="2"></font></div><font face="Arial" size="2">Yu-Han
Ho</font></div>
<div>
<div><font face="Arial" size="2">Research Assistant</font></div>
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