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<body class='hmmessage'><div dir='ltr'>Dear Wu-Jun,<div><br></div><div>Firstly thanks a lot for your help and time. My input file is silicon.win,</div><div>so I execute wannier90.x silicon</div><div>I 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. </div><div><br></div><div>Regards</div><div><br></div><div>Elio</div><div>Univeristy of Rond.</div><div><br></div><div>Brazil</div><div><br><br><div><hr id="stopSpelling">From: wjshi.phys@gmail.com<br>Date: Thu, 2 Apr 2015 22:41:38 +0800<br>Subject: Re: [Wannier] problem running wannier90.x<br>To: elio-physics@live.com<br>CC: wannier@quantum-espresso.org<br><br><div dir="ltr"><div class="ecxgmail_default" style="font-family:simsun,serif;"><span style="font-size:14px;">Hi Elio, </span><br></div><div class="ecxgmail_default" style="font-family:simsun,serif;"><span style="font-size:14px;">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? </span></div><div class="ecxgmail_default" style="font-family:simsun,serif;"><span style="font-size:14px;">For example, in one of my work, my work fold contains </span></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">wannier90.amn</span></font><br></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">wannier90.eig</span><br></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">wannier90.mmn</span><br></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">wannier90.win</span><br></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">these four files, I can run the wannier90 by </span></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">wannier90.x wannier90. </span></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;">What about you? </span></font></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;"><br></span></font></div><div class="ecxgmail_default"><div style="font-size:14px;"><font face="simsun, serif">Regards, </font></div><div style="font-size:14px;"><font face="simsun, serif">Wu-Jun Shi</font></div><div style="font-size:14px;"><font face="simsun, serif">Department of Physics </font></div><div style="font-size:14px;"><font face="simsun, serif">Tsinghua University</font></div><div style="font-size:14px;"><font face="simsun, serif">Beijing, P.R. China</font></div><div style="font-size:14px;"><font face="simsun, serif"><br></font></div></div><div class="ecxgmail_default"><font face="simsun, serif"><span style="font-size:14px;"><br></span></font></div></div><div class="ecxgmail_extra"><br><div class="ecxgmail_quote">2015-04-02 22:17 GMT+08:00 Elio Physics <span dir="ltr"><<a href="mailto:elio-physics@live.com" target="_blank">elio-physics@live.com</a>></span>:<br><blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex;">
<div><div dir="ltr">Dear Wu-Jun Shi,<div><br></div><div>Thanks a million for your help. It actually did solve the lib_core.a problem but i am still getting the </div><div><br></div><div>" Error: Problem opening input file silicon.win</div><div>Error: examine the output/error file for details"</div><div><br></div><div>I will post my input file just in case someone is able to track what is going wong.</div><div><br></div><div><div>num_bands = 12</div><div>num_wann = 8</div><div><br></div><div>dis_win_max = 17.0d0</div><div>dis_froz_max = 6.4d0</div><div>dis_num_iter = 120</div><div>dis_mix_ratio = 1.d0</div><div><br></div><div>num_iter = 50</div><div>num_print_cycles = 10</div><div><br></div><div>Begin Atoms_Frac</div><div>Si -0.25 0.75 -0.25</div><div>Si 0.00 0.00 0.00</div><div>End Atoms_Frac</div><div><br></div><div>Begin Projections</div><div>Si : sp3</div><div>End Projections</div><div><br></div><div>begin kpoint_path</div><div>L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000</div><div>G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000</div><div>X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000</div><div>K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000</div><div>end kpoint_path</div><div><br></div><div><br></div><div>Begin Unit_Cell_Cart</div><div>-2.6988 0.0000 2.6988</div><div> 0.0000 2.6988 2.6988</div><div>-2.6988 2.6988 0.0000</div><div>End Unit_Cell_Cart</div><div><br></div><div><br></div><div>mp_grid = 4 4 4</div><div><br></div><div><br></div><div>begin kpoints</div><div>0.0000 0.0000 0.0000</div><div>0.0000 0.2500 0.0000</div><div>0.0000 0.5000 0.0000</div><div>0.0000 0.7500 0.0000</div><div>0.2500 0.0000 0.0000</div><div>0.2500 0.2500 0.0000</div><div>0.2500 0.5000 0.0000</div><div>0.2500 0.7500 0.0000</div><div>0.5000 0.0000 0.0000</div><div>0.5000 0.2500 0.0000</div><div>0.5000 0.5000 0.0000</div><div>0.5000 0.7500 0.0000</div><div>0.7500 0.0000 0.0000</div><div>0.7500 0.2500 0.0000</div><div>0.7500 0.5000 0.0000</div><div>0.7500 0.7500 0.0000</div><div>0.0000 0.0000 0.2500</div><div>0.0000 0.2500 0.2500</div><div>0.0000 0.5000 0.2500</div><div>0.0000 0.7500 0.2500</div><div>0.2500 0.0000 0.2500</div><div>0.2500 0.2500 0.2500</div><div>0.2500 0.5000 0.2500</div><div>0.2500 0.7500 0.2500</div><div>0.5000 0.0000 0.2500</div><div>0.5000 0.2500 0.2500</div><div>0.5000 0.5000 0.2500</div><div>0.5000 0.7500 0.2500</div><div>0.7500 0.0000 0.2500</div><div>0.7500 0.2500 0.2500</div><div>0.7500 0.5000 0.2500</div><div>0.7500 0.7500 0.2500</div><div>0.0000 0.0000 0.5000</div><div>0.0000 0.2500 0.5000</div><div>0.0000 0.5000 0.5000</div><div>0.0000 0.7500 0.5000</div><div>0.2500 0.0000 0.5000</div><div>0.2500 0.2500 0.5000</div><div>0.2500 0.5000 0.5000</div><div>0.2500 0.7500 0.5000</div><div>0.5000 0.0000 0.5000</div><div>0.5000 0.2500 0.5000</div><div>0.5000 0.5000 0.5000</div><div>0.5000 0.7500 0.5000</div><div>0.7500 0.0000 0.5000</div><div>0.7500 0.2500 0.5000</div><div>0.7500 0.5000 0.5000</div><div>0.7500 0.7500 0.5000</div><div>0.0000 0.0000 0.7500</div><div>0.0000 0.2500 0.7500</div><div>0.0000 0.5000 0.7500</div><div>0.0000 0.7500 0.7500</div><div>0.2500 0.0000 0.7500</div><div>0.2500 0.2500 0.7500</div><div>0.2500 0.5000 0.7500</div><div>0.2500 0.7500 0.7500</div><div>0.5000 0.0000 0.7500</div><div>0.5000 0.2500 0.7500</div><div>0.5000 0.5000 0.7500</div><div>0.5000 0.7500 0.7500</div><div>0.7500 0.0000 0.7500</div><div>0.7500 0.2500 0.7500</div><div>0.7500 0.5000 0.7500</div><div>0.7500 0.7500 0.7500</div><div>End kpoints</div></div><div><br></div><div><br></div><div><br><br><div><hr>From: <a href="mailto:wjshi.phys@gmail.com" target="_blank">wjshi.phys@gmail.com</a><br>Date: Thu, 2 Apr 2015 14:18:20 +0800<br>Subject: Re: [Wannier] problem running wannier90.x<br>To: <a href="mailto:elio-physics@live.com" target="_blank">elio-physics@live.com</a><br>CC: <a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a><br><br><div dir="ltr"><div style="font-family:simsun,serif;"><div>Hi Elio, </div><div><br></div><div>I can answer your first question. This is because your Linux environment variable is incorrect. You must source the intel mkl by something like</div><div>``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:</div><div><br></div><div>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</div><div><br></div><div>This website will be helpful:</div><div style="font-family:arial,sans-serif;"><font face="simsun, serif"><a href="https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/" target="_blank">https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/</a></font><br></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif"><br></font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Wish my answer is helpful.</font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif"><br></font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Regards, </font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Wu-Jun Shi</font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Department of Physics </font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Tsinghua University</font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif">Beijing, P.R. China</font></div><div style="font-family:arial,sans-serif;"><font face="simsun, serif"><br></font></div></div><div><br><div>2015-04-02 13:59 GMT+08:00 Elio Physics <span dir="ltr"><<a href="mailto:elio-physics@live.com" target="_blank">elio-physics@live.com</a>></span>:<br><blockquote style="border-left:1px #ccc solid;padding-left:1ex;">
<div><div dir="ltr">Dear all,<div><br></div><div>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:</div><div><br></div><div>(1) If I try to run the executable from the home directory of the form:</div><div><br></div><div>/home_cluster/fis718/........./wannier90.x silicon</div><div><br></div><div>i get the following error:</div><div><br></div><div><div> 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:</div></div><div><br></div><div><div>=====================================================</div><div># For Linux with intel version 11/12 on 64bit machines</div><div>#=====================================================</div><div>F90 = ifort</div><div>COMMS=mpi</div><div>MPIF90=mpiifort</div><div>FCOPTS=-O2</div><div>LDOPTS=-O2</div><div><br></div><div>#========================================================</div><div># Intel mkl libraries. Set LIBPATH if not in default path</div><div>#========================================================</div><div><br></div><div>LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t</div><div>LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread -lmkl_intel_thread -lguide -lmkl_blas95_lp64 -lmkl_lapack95_lp64</div><div><br></div><div>#=======================</div><div># ATLAS Blas and LAPACK</div><div>#=======================</div><div>#LIBDIR = /usr/local/lib</div><div>#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas</div></div><div><br></div><div><br></div><div>(2) Trying to run it in erial but using mpiexec (with one processor) as in mpirun -np 1....., i get a different error:</div><div><br></div><div>" Error: Problem opening input file wannier.win</div><div>Error: examine the output/error file for details"</div><div><br></div><div>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.</div><div><br></div><div>Regards</div><div><br></div><div>Elio</div><div>Univers of rond</div><div>Brazil</div><div><br></div> </div></div>
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