<div dir="ltr"><span class="gmail-im"><p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Dear Professor Peter Blaha and list members, </span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3, 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will most probably work only with gfortran and not with ifort. </span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">When I installed WIEN2k there did not seem to be any errors and I was even able to make some of the trial calculations in the user guide. I have searched the mailing list, read the user guide and FAQ pages and I could not find any answer.</span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I want to use calLa_Pre to calculate the lattice parameter of a structure at a certain pressure. So after the volume optimization when I type calLa_Pre in the terminal I get the error "calLa_Pre: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory". What would be your suggestions to solve this problem? </span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">By the way, when I made the volume optimization (constant <a>a:b:c</a> ratio) at the start it appeared the message “Error in LAPW0” in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">lapw0.error </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">file but that did not stop the calculation, at the end the message had disappeared and there were not more hints about an error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">case.dayfile</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> or </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> files. In fact I could even plot the curve of energy versus volume.</span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">I also want to calculate the band structure and DOS with a hybrid functional and when I ran the hybrid calculation something similar happened but this time with the file </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf.error</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> in which appeared the message “** Error in Parallel HF”, also in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf_1.error</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> and </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">hf_2.error </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">files appeared “error in hf” but that did not stop the job and again does not seem to me to be any other hint of an error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">case.dayfile</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> or </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> files. Of course all the error messages disappeared when the calculation finished and also I can plot the band structure and DOS without problem. Are these important errors that should make me think about recompiling WIEN2k or could they be just ignored? </span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">On the other hand, when I try to run the same hybrid calculation but including SOC interaction, then it appears the next error in </span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:700;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">STDOUT</span><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap"> file:</span></p>
<br></span><p class="MsoNormal">/home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz: error
while loading shared libraries: libiomp5.so: cannot open shared object file: No
such file or directory<span></span></p>
<p class="MsoNormal">0.000u 0.000s 0:00.00 0.0% 0+0k
0+0io 0pf+0w<span></span></p>
<p class="MsoNormal">Error: command /home/hybriquantum12b/programas/WIEN2k-23.2/energyrbz
energirbz.def failed<span></span></p>
<p class="MsoNormal">ENERGYRBZ END<span></span></p>
<p class="MsoNormal">At line 48 of file fermi_tmp.F (unit = 30, file = ‘insb_yswc_soc.energyhfso_rbz’)<span></span></p>
<p class="MsoNormal">Fortran runtime error : End of file<span></span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal">Error termination. Backtrace:<span></span></p>
<p class="MsoNormal">#0 0x149530623ad0 in ???<span></span></p>
<p class="MsoNormal">#1 0x149530624649 in ???<span></span></p>
<p class="MsoNormal">#2 0x1495306257f in ???<span></span></p>
<p class="MsoNormal">#3 0x1495308784ab in ???<span></span></p>
<p class="MsoNormal">#4 0x149530878a82 in ???<span></span></p>
<p class="MsoNormal">#5 0x149530875c08 in ???<span></span></p>
<p class="MsoNormal">#6 0x1495308799e8 in ???<span></span></p>
<p class="MsoNormal">#7 0x14953087b135 in ???<span></span></p>
<p class="MsoNormal">#8 0x560c14877216 in ???<span></span></p>
<p class="MsoNormal">#9 0x560c148a2c81 in ???<span></span></p>
<p class="MsoNormal">#10 0x560c148486ce in ???<span></span></p>
<p class="MsoNormal">#11 0x149530229d8f in __libc_start_call_main<span></span></p>
<p class="MsoNormal"> at
../sysdeps/nptl/libc_start_call_main.h:58<span></span></p>
<p class="MsoNormal">#12 0x149530229e3f in __libc_start_main_impl<span></span></p>
<p class="MsoNormal"> at ../csu/libc-start.c:392<span></span></p>
<p class="MsoNormal">#13 0x560c148486f4 in ???<span></span></p>
<p class="MsoNormal">#14 0xffffffffffffffff in ???<span></span></p>
<p class="MsoNormal"><span> </span></p>
<p class="MsoNormal">> stop error</p><p class="MsoNormal"><br></p><span class="gmail-im">
<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">As libiomp5.so is part of OpenMP then I tried to run again the calculation but not in parallel (k-point parallelization) and in that case, although the error “energyrbz: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory” continued appearing (one time for every cycle), the calculation did not stop. What can I do? Thanks in advance.</span></p>
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<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Best regards,</span></p>
<p dir="ltr" style="line-height:1.38;text-align:justify;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:"Times New Roman",serif;color:rgb(0,0,0);background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre-wrap">Ecker Márquez</span></p></span></div>