[Wannier] problem running wannier90.x

史武军(Wu-Jun Shi) wjshi.phys at gmail.com
Thu Apr 2 16:41:38 CEST 2015 

Hi Elio,
Could you please tell me how do you run the wannier90, exactly? Such as
what does your work fold contain? What is you job script?
For example, in one of my work, my work fold contains
wannier90.amn
wannier90.eig
wannier90.mmn
wannier90.win
these four files, I can run the wannier90 by
wannier90.x wannier90.
What about you?

Regards,
Wu-Jun Shi
Department of Physics
Tsinghua University
Beijing, P.R. China



2015-04-02 22:17 GMT+08:00 Elio Physics <elio-physics at live.com>:

> Dear Wu-Jun Shi,
>
> Thanks a million for your help. It actually did solve the lib_core.a
> problem but i am still getting the
>
> " Error: Problem opening input file silicon.win
> Error: examine the output/error file for details"
>
> I will post my input file just in case someone is able to track what is
> going wong.
>
> num_bands         =   12
> num_wann          =   8
>
> dis_win_max       = 17.0d0
> dis_froz_max      =  6.4d0
> dis_num_iter      =  120
> dis_mix_ratio     = 1.d0
>
> num_iter          = 50
> num_print_cycles  = 10
>
> Begin Atoms_Frac
> Si  -0.25   0.75  -0.25
> Si   0.00   0.00   0.00
> End Atoms_Frac
>
> Begin Projections
> Si : sp3
> End Projections
>
> begin kpoint_path
> L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
> G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
> X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
> K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
> end kpoint_path
>
>
> Begin Unit_Cell_Cart
> -2.6988 0.0000 2.6988
>  0.0000 2.6988 2.6988
> -2.6988 2.6988 0.0000
> End Unit_Cell_Cart
>
>
> mp_grid      = 4 4 4
>
>
> begin kpoints
> 0.0000  0.0000   0.0000
> 0.0000  0.2500   0.0000
> 0.0000  0.5000   0.0000
> 0.0000  0.7500   0.0000
> 0.2500  0.0000   0.0000
> 0.2500  0.2500   0.0000
> 0.2500  0.5000   0.0000
> 0.2500  0.7500   0.0000
> 0.5000  0.0000   0.0000
> 0.5000  0.2500   0.0000
> 0.5000  0.5000   0.0000
> 0.5000  0.7500   0.0000
> 0.7500  0.0000   0.0000
> 0.7500  0.2500   0.0000
> 0.7500  0.5000   0.0000
> 0.7500  0.7500   0.0000
> 0.0000  0.0000   0.2500
> 0.0000  0.2500   0.2500
> 0.0000  0.5000   0.2500
> 0.0000  0.7500   0.2500
> 0.2500  0.0000   0.2500
> 0.2500  0.2500   0.2500
> 0.2500  0.5000   0.2500
> 0.2500  0.7500   0.2500
> 0.5000  0.0000   0.2500
> 0.5000  0.2500   0.2500
> 0.5000  0.5000   0.2500
> 0.5000  0.7500   0.2500
> 0.7500  0.0000   0.2500
> 0.7500  0.2500   0.2500
> 0.7500  0.5000   0.2500
> 0.7500  0.7500   0.2500
> 0.0000  0.0000   0.5000
> 0.0000  0.2500   0.5000
> 0.0000  0.5000   0.5000
> 0.0000  0.7500   0.5000
> 0.2500  0.0000   0.5000
> 0.2500  0.2500   0.5000
> 0.2500  0.5000   0.5000
> 0.2500  0.7500   0.5000
> 0.5000  0.0000   0.5000
> 0.5000  0.2500   0.5000
> 0.5000  0.5000   0.5000
> 0.5000  0.7500   0.5000
> 0.7500  0.0000   0.5000
> 0.7500  0.2500   0.5000
> 0.7500  0.5000   0.5000
> 0.7500  0.7500   0.5000
> 0.0000  0.0000   0.7500
> 0.0000  0.2500   0.7500
> 0.0000  0.5000   0.7500
> 0.0000  0.7500   0.7500
> 0.2500  0.0000   0.7500
> 0.2500  0.2500   0.7500
> 0.2500  0.5000   0.7500
> 0.2500  0.7500   0.7500
> 0.5000  0.0000   0.7500
> 0.5000  0.2500   0.7500
> 0.5000  0.5000   0.7500
> 0.5000  0.7500   0.7500
> 0.7500  0.0000   0.7500
> 0.7500  0.2500   0.7500
> 0.7500  0.5000   0.7500
> 0.7500  0.7500   0.7500
> End kpoints
>
>
>
>
> ------------------------------
> From: wjshi.phys at gmail.com
> Date: Thu, 2 Apr 2015 14:18:20 +0800
> Subject: Re: [Wannier] problem running wannier90.x
> To: elio-physics at live.com
> CC: wannier at quantum-espresso.org
>
> Hi Elio,
>
> I can answer your first question. This is because your Linux environment
> variable is incorrect. You must source the intel mkl by something like
> ``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). You
> can add this in your ~/.bashrc file. Or you can compile your wannier90.x by
> static:
>
> LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a
> -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a
> ${MKLROOT}/libem64t/libmkl_core.a ${MKLROOT}/libem64t/libmkl_sequential.a
> -Wl,--end-group -lpthread -lm
>
> This website will be helpful:
> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> Wish my answer is helpful.
>
> Regards,
> Wu-Jun Shi
> Department of Physics
> Tsinghua University
> Beijing, P.R. China
>
>
> 2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:
>
> Dear all,
>
> I have compiled the WANNIER package and obtained the executables
> (wannier90.x and postw90.x). However when I try to run the example, I face
> two problems:
>
> (1) If I try to run the executable from the home directory of the form:
>
> /home_cluster/fis718/........./wannier90.x silicon
>
> i get the following error:
>
>  error while loading shared libraries: libmkl_core.so: cannot open shared
> object file: No such file or directory. I tried to correct this error but
> in vain. My make.sys file is the following:
>
> =====================================================
> # For Linux with intel version 11/12 on 64bit machines
> #=====================================================
> F90 = ifort
> COMMS=mpi
> MPIF90=mpiifort
> FCOPTS=-O2
> LDOPTS=-O2
>
> #========================================================
> # Intel mkl libraries. Set LIBPATH if not in default path
> #========================================================
>
> LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
> LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
> -lpthread -lmkl_intel_thread -lguide  -lmkl_blas95_lp64 -lmkl_lapack95_lp64
>
> #=======================
> # ATLAS Blas and LAPACK
> #=======================
> #LIBDIR = /usr/local/lib
> #LIBS = -L$(LIBDIR)  -llapack -lf77blas -lcblas -latlas
>
>
> (2) Trying to run it in erial but using mpiexec (with one processor) as in
> mpirun -np 1....., i get a different error:
>
> " Error: Problem opening input file wannier.win
> Error: examine the output/error file for details"
>
> Although I feel the errors are related. I am trying to produce the example
> fileds so I have not changed anything in the files. Please can anyone help
> me solve this problem.
>
> Regards
>
> Elio
> Univers of rond
> Brazil
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20150402/f6b16b64/attachment.html>

More information about the Wannier mailing list