[Pw_forum] QHA calculated error !
lucking-pine
songsong19840614 at gmail.com
Wed Sep 7 15:34:58 CEST 2011
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.
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