Hi,
I am trying to run the wannier calculation using the LWANNIER90=.TRUE. option but the calculation keeps crashing.
I am using: vasp.5.3.3 and wannier90-2.0.0 with modification as suggested by head admin in another post at http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.14026
I have tried and checked following things before posting this thread:
1. If I run VASP without the "LWANNIER90=.TRUE." flag then the normal VASP calculation runs fine.
2. If I run the tests at wannier90-2.0.0 folder using the command "make test" then that seems to run fine as the output at wannier90-2.0.0/tests/wantest.log looks ok.
3. Now, when I run the VASP with LWANNIER90=.TRUE. (i have also tested using LWANNIER90_RUN=.TRUE.) the calculation crash at the END of the electronic loop with following error:
RMM: 9 -0.558066631636E-01 -0.10343E-03 -0.12158E-04 467 0.721E-02 0.218E-02
RMM: 10 -0.557709173053E-01 0.35746E-04 -0.77828E-05 460 0.505E-02
--------------------------------------------------------------------------
mpiexec noticed that process rank 0 with PID 12963 on node rm1878 exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
AND at this point last few lines of wannier90 reads as:
Wannier90 is running in LIBRARY MODE
Setting up k-point neighbours...
AND wannier90.win reads as:
num_wann = 12 ! set to NBANDS by VASP
4. I tried removing NPAR, using ISYM=-1 as mentioned in some previous thread but it doesn't help.
5. I have recompiled the VASP with the "-DVASP2WANNIER90" flag written in the CPP line & also modifying the LIB line exactly as mentioned at http://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90 with the correct location of the libwannier.a
Any help will be greatly appreciated.
Thanks.
VASP/LWANNIER90 not working
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nitinkr
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VASP/LWANNIER90 not working
Last edited by nitinkr on Thu Jun 26, 2014 7:15 pm, edited 1 time in total.
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support_vasp
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Re: VASP/LWANNIER90 not working
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP