[Wannier] VASP doesn't write the *amn files

[abhishek khetan]

Dear all,

I compiled vasp with the Wannier90 v1.2. interface and use the following
commands in my INCAR to write all the files:
LWANNIER90 = .TRUE.
LWRITE_UNK = .TRUE.
LWRITE_MMN_AMN=.TRUE.

However, vasp writes only the following files:
UNK00001.1
UNK00001.2
UNK00002.1
UNK00002.2
UNK00003.1
UNK00003.2
..................
..................
..................
wannier90.dn.eig
wannier90.dn.mmn
wannier90.up.eig
wannier90.up.mmn
wannier90.win
wannier90.wout

As you can see, the files wannier90.up.amn and wannier90.dn.amn have not
been written at all. When I try to run the wannier executable using the
command (of course after renaming wannier90.win as wannier90.up.win):
$ ./wannier90.x wannier90.up.win

I get the error:
Reading overlaps from wannier90.up.mmn : File generated by VASP: unknown
system
Exiting.......
Error: Problem opening input file wannier90.up.amn

Could someone please suggest what could be going wrong ? and why are the
wannier90.up.amn and wannier90.dn.amn files are not being written ? This is
related to num bands =! num_wann. When I use num wann = num_bands, then it
doesnt ask for *amn files because there is no need for disentanglement. But
what If I want to disentangle? I did not get any erros while the vasp code
was running and writing the wannier files.

Is there a way to write the *amn files afterwards (i.e. not using the
library mode). I am doing very heavy and intensive GW calculations which
require a lot of memory and time, so its hard for me to repeat the
calculations. Is there a way i can get the *amn files just from the final
WAVECAR/CHG/CHGCAR files ?

My vasp is intel mkl compiled. COuld it have something to do witht he
choice of FCL
FCL        = mpif90 -mkl=parallel

is it supposed to be -mkl=sequential or -mkl=cluster instead of
-mkl=parallel ?

Any help is highly appreciated.


-- 
MfG,
abhishek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160905/b725ba4b/attachment.html>