---------- Forwarded message ---------- From: lucking-pine <songsong19840...@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/20110908/34cd8b6c/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: ZnO.rar Type: application/rar Size: 102955 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110908/34cd8b6c/attachment-0001.rar