[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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