Both terminal entering step by step and script can not be work when using 'phonon_dos.x <frequency'.And the fc file is not wrong,the dispersion cure can be obtained. So anyone could help me ? Many way I have done, but I really could find the right way.
2011/9/8 lucking-pine <songsong19840614 at gmail.com> > > > ---------- Forwarded message ---------- > From: lucking-pine <songsong19840614 at gmail.com> > Date: 2011/9/7 > Subject: QHA calculated error ! > To: Pw_forum at pwscf.org > > > Hi, > Recently,I want to calculated the partial_dos of phonon by QHA.Then,I > have compiled it and run examples successfully.However,I run the ZnO.fc I > calculated is failed. > The step is followed: > 1.Using ttrinp to generate K point by > ...../QHA/bin/tetra.x.../QHA/bin/tetra.x > 2.Copy k point into matdy.in and then using > .../bin/matdyn.x<matdyn.in>matdyn.out > to generate 'frequency' > 3.Using ../QHA/bin/Partial_phonon_DOS.x < phdos1.in > 4.Using ../QHA/bin/phonon_dos.x <frequency > How ever, I get these information instead of runing phonon_dos.x: > natoms== 4 > irec==== 168 > 0.750000000000000 > forrtl: severe (24): end-of-file during read, unit 9, file > /opt/espresso-4.2.1/QHA/Examples/ZnO/phdos.in > Image PC Routine Line Source > > phonon_dos.x 000000000048FCCD Unknown Unknown Unknown > phonon_dos.x 000000000048E7D5 Unknown Unknown Unknown > phonon_dos.x 0000000000440F40 Unknown Unknown Unknown > phonon_dos.x 000000000040778F Unknown Unknown Unknown > phonon_dos.x 0000000000406FC2 Unknown Unknown Unknown > phonon_dos.x 00000000004232EB Unknown Unknown Unknown > phonon_dos.x 00000000004009C1 Unknown Unknown Unknown > phonon_dos.x 00000000004002EC Unknown Unknown Unknown > phonon_dos.x 000000000049B060 Unknown Unknown Unknown > phonon_dos.x 00000000004001B9 Unknown Unknown Unknown > > Norm of the difference between old and new effective charges: > 0.00000000000000000000 > Norm of the difference between old and new force-constants: > 0.00054944988447139730 > Message from routine matdyn: > Z* not found in file ZnO.fc, TO-LO splitting at q=0 will be absent! > A direction for q was not specified:TO-LO splitting will be absent > > > > > > > > > > But I have the phdos.in file.And I try to replace the frequency file using > the file of example of AlAs,the the 'phonon_dos.x ' can be runed. So please > what is wrong in my work. > Thanks. > Best Regards > Pine. > > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/fcc931d6/attachment.htm
