VASP/LWANNIER90 not working
Posted: Thu Jun 26, 2014 7:15 pm
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.
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.