[Wannier] Exclude-Bands & Checkpoint

[Andrew Buckley]

Hi all,


I'm running Wannier90-2.0.0 in the post-processing mode (no ab initio code involved).  My goal is to extract the unitary matrix "u_matrix" Wannier90 finds to minimise the spread functional for the input Bloch states.  I'm using this matrix to operate on a set of phonon-eigenvectors (delocalised -> localised).  More specifically, I want the u_matrix for a case where 3 Bloch states (the translational phonons) have been excluded (not mixed with the other Bloch states in the Wannierisation).


How I get the u_matrix:  I have used the w90chk2chk.x executable and the -export option to output the u_matrix to a seedname.chk.fmt file.  This worked when I did not exclude any bands.


My problem:  When I put "exclude_bands : 1,2,3" in the seedname.win file, the wannier90.x executable runs without error (though results appear dubious), but running w90chk2chk.x thereafter produces a segmentation fault.  Here is the error.  The italics indicate my debugging write statements I've added to w90chk2chk.F90.

"

$ ../../w90chk2chk.x -export graphene
 Finished get seedname
 Got to before consistency checks
 Dealt with num_bands fine
 Read number of excluded bands
 It was:           3
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
"

I think this means that it failed at the line:
    read(chk_unit) (exclude_bands(i),i=1,num_exclude_bands) ! Excluded bands
The log file has no information other than "Reading information from file graphene.chk :".

Advice?  I'm not sure why this happens, or even if excluding the first 3 "bands" will result in an appropriate unitary matrix for my problem.

Extra information:  Attached are my .win, .nnkp, .mmn, .wout, .chk and .log files - perhaps I've missed something obvious.
Translations:  the transformed translational eigenvectors must remain translations.  That is, all entries in a translational eigenvector must remain equal to each other.

Yes, I'm new to running Wannier90, and I recognise that it's not built for "Wannierising" phonons, but I'm hoping that I can use it just to obtain the unitary transformation.

Any advice would be much appreciated.
Thanks a lot,
Andrew?









-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene.chk
Type: application/octet-stream
Size: 3477 bytes
Desc: graphene.chk
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene.mmn
Type: application/octet-stream
Size: 1580 bytes
Desc: graphene.mmn
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene.nnkp
Type: application/octet-stream
Size: 676 bytes
Desc: graphene.nnkp
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene.win
Type: application/octet-stream
Size: 575 bytes
Desc: graphene.win
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: graphene.wout
Type: application/octet-stream
Size: 49062 bytes
Desc: graphene.wout
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: w90chk2chk.log
Type: application/octet-stream
Size: 46 bytes
Desc: w90chk2chk.log
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20140904/9944e692/attachment-0005.obj>