[Wien] about a library error of "analyse_phonon_lapw" in WIEN2k_07

[Peter Blaha]

a) Avoiding sgroup in init_phonon means: Of course, you cannot avoid to
execute sgroup, but after sgroup you are asked to accept the changes made
by sgroup or to continue without taking sgroup into account.

It is important that you run with a struct file having the same bravais lattice
as defined by PHONON.

b) When you get this library error, I doubt that the case.dat file will be ok (complete).

Please look into case.hff with an editor. The program tries to read this file and
seems to fail. It could be because of some insufficient format when writing this
hff file, resulting in *****, ....

You should have 12 cases in hff, but only 6 cases in the symmetrized dat file.
Do you have it ?

PS: I never did phonons with more than 100 atoms, so maybe this is the reason for
the crash,....

Can you do phonons with a smaller supercell ? I would never START with such large cell.



lfhuang at theory.issp.ac.cn schrieb:
> Dear WIEN2k developers and friends:
>   How are you!
>   I am doing the phonon calculations of monolayer of Graphite(graphene).I
> choose a 8*8*1 supercell with 128 carbon atoms in it. After I run
> WIEN2k_07 on SGI system and obtain electronic structure of the graphene
> supercell, then I use "analyse_phonon_lapw" script, then I always got
> the messages blow(the context between the two star-lines):

>  Filename of phonon file:
>  128.d45
> Sum of forces (should be zero) for case   1:    0.3410    0.0150
> 0.0000 Sum of forces (should be zero) for case   2:    0.2930   -0.0030
>   0.0000 Sum of forces (should be zero) for case   3:    0.0000
> -0.0610    0.0000 Sum of forces (should be zero) for case   4:    0.0000
>   -0.0130    0.0000 Sum of forces (should be zero) for case   5:
> 0.0000    0.0200    0.0180 Sum of forces (should be zero) for case   6:
>   0.0000    0.0180   -0.0190 Sum of forces (should be zero) for case
> 7:    0.3430   -0.0140    0.0000 Sum of forces (should be zero) for case
>   8:    0.2810    0.0110    0.0000 Sum of forces (should be zero) for
> case   9:    0.0000    0.0450    0.0000 Sum of forces (should be zero)
> for case  10:    0.0000    0.0140    0.0000 Sum of forces (should be
> zero) for case  11:    0.0000   -0.0100    0.0130 Sum of forces (should
> be zero) for case  12:    0.0000   -0.0130   -0.0140 Sum of forces of
> all displacements:    1.2580    0.2370    0.0640
> 
> lib-4170 : UNRECOVERABLE library error
> 
> 
> Encountered during a sequential formatted READ from unit 22
> Fortran unit 22 is connected to a sequential formatted text file:
> "128.hff"
>  Current format: (i3,1x,a1,2x,3f10.7,3x,3f10.4)
>                   ^
> IOT Trap
> Abort (core dumped)
> The HF-force file 128.dat for phonon has been produced.
> The symmetrized HF-force file 128.dsy for phonon has been produced.
> ***************************************************************************
> 
>   Although there is a "library error", the *.dat file can also be
> generated. But does the so-called "library error" will affect the
> result? How can I eliminate this error? Additionally, the phonon
> dispersions I've got is quite different with those in authoritive
> literatures, even a lot of soft modes appear in my results.
>   Dear professors and friends, have you also ever met these problem?
> Could you give me a hand at your convenience?
>   Thanks a lot for your time to read my letter!
>   Best Wishes!
>                                              Yours Sincerely
>                                                 L.F.Huang
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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