[Wannier] problem running wannier90.x

Elio Physics elio-physics at live.com
Thu Apr 2 18:52:28 CEST 2015 

Dear Wu-Jun,
Firstly thanks a lot for your help and time. My input file is silicon.win,so I execute wannier90.x siliconI also tried calling it silicon.win.win and executed wannier90.x silicon.win, following exactly what the manual says but still getting the same error in both cases. I do not have the silicon.amn silicon.mmn and silicon.eig produced, because the code stops seconds after I execute wannier90.x with the error I have mentioned, thus getting nothing as an output. I really could not figure out what is wrong. 
Regards
ElioUniveristy of Rond.
Brazil

From: wjshi.phys at gmail.com
Date: Thu, 2 Apr 2015 22:41:38 +0800
Subject: Re: [Wannier] problem running wannier90.x
To: elio-physics at live.com
CC: wannier at quantum-espresso.org

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 ShiDepartment of Physics Tsinghua UniversityBeijing, 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.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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