[Wannier] problem running wannier90.x

Thu Apr 2 16:17:57 CEST 2015

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.winError: 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         =   12num_wann          =   8
dis_win_max       = 17.0d0dis_froz_max      =  6.4d0dis_num_iter      =  120dis_mix_ratio     = 1.d0
num_iter          = 50num_print_cycles  = 10
Begin Atoms_FracSi  -0.25   0.75  -0.25Si   0.00   0.00   0.00End Atoms_Frac
Begin ProjectionsSi : sp3End Projections
begin kpoint_pathL 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000end kpoint_path

Begin Unit_Cell_Cart-2.6988 0.0000 2.6988 0.0000 2.6988 2.6988-2.6988 2.6988 0.0000End Unit_Cell_Cart

mp_grid      = 4 4 4

begin kpoints0.0000  0.0000   0.00000.0000  0.2500   0.00000.0000  0.5000   0.00000.0000  0.7500   0.00000.2500  0.0000   0.00000.2500  0.2500   0.00000.2500  0.5000   0.00000.2500  0.7500   0.00000.5000  0.0000   0.00000.5000  0.2500   0.00000.5000  0.5000   0.00000.5000  0.7500   0.00000.7500  0.0000   0.00000.7500  0.2500   0.00000.7500  0.5000   0.00000.7500  0.7500   0.00000.0000  0.0000   0.25000.0000  0.2500   0.25000.0000  0.5000   0.25000.0000  0.7500   0.25000.2500  0.0000   0.25000.2500  0.2500   0.25000.2500  0.5000   0.25000.2500  0.7500   0.25000.5000  0.0000   0.25000.5000  0.2500   0.25000.5000  0.5000   0.25000.5000  0.7500   0.25000.7500  0.0000   0.25000.7500  0.2500   0.25000.7500  0.5000   0.25000.7500  0.7500   0.25000.0000  0.0000   0.50000.0000  0.2500   0.50000.0000  0.5000   0.50000.0000  0.7500   0.50000.2500  0.0000   0.50000.2500  0.2500   0.50000.2500  0.5000   0.50000.2500  0.7500   0.50000.5000  0.0000   0.50000.5000  0.2500   0.50000.5000  0.5000   0.50000.5000  0.7500   0.50000.7500  0.0000   0.50000.7500  0.2500   0.50000.7500  0.5000   0.50000.7500  0.7500   0.50000.0000  0.0000   0.75000.0000  0.2500   0.75000.0000  0.5000   0.75000.0000  0.7500   0.75000.2500  0.0000   0.75000.2500  0.2500   0.75000.2500  0.5000   0.75000.2500  0.7500   0.75000.5000  0.0000   0.75000.5000  0.2500   0.75000.5000  0.5000   0.75000.5000  0.7500   0.75000.7500  0.0000   0.75000.7500  0.2500   0.75000.7500  0.5000   0.75000.7500  0.7500   0.7500End 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 ShiDepartment of Physics Tsinghua UniversityBeijing, 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 = ifortCOMMS=mpiMPIF90=mpiifortFCOPTS=-O2LDOPTS=-O2
#========================================================# Intel mkl libraries. Set LIBPATH if not in default path#========================================================
LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64tLIBS   =  -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.winError: 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
ElioUnivers of rondBrazil

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