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    <p><b>Is there any solution to this problem?</b></p>
    <p>As Michael mentioned at [1], you could try running
      OMP_NUM_THREADS=1 for the first cycle and then more threads such
      as  8 (OMP_NUM_THREADS=8) after that.<font color="#0000ff"><br>
      </font></p>
    <p>Perhaps you could make a shell script to do that with the file
      containing something like:</p>
    run_lapw -i 1<br>
    export OMP_NUM_THREADS=1<br>
    run_lapw -NI<br>
    export OMP_NUM_THREADS=8<br>
    <p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23780.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23780.html</a><br>
    </p>
    <p><b>or else Should I go to gfortran/gcc? I have not seen the
        benchmark timing of ifx and gfortran in recent times.</b></p>
    <p>Currently, I don't have any benchmark timing for ifx and
      gfortran.  It's up to you which compilers you try to use.<br>
    </p>
    <p><b>Is there a possible source of getting old ifort ?</b><br>
    </p>
    <p>The old ifort versions are likely still downloadable from Intel's
      website.  However, as you should see on the website at [2], a paid
      for and active Priority Support is needed for accessing them in
      the Intel® Registration Center (IRC).<br>
    </p>
    <p>[2]
<a class="moz-txt-link-freetext" href="https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625">https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625</a><br>
    </p>
    Kind Regards,<br>
    Gavin<br>
    WIEN2k user<br>
    <div class="moz-cite-prefix"><br>
    </div>
    <div class="moz-cite-prefix">On 7/7/2025 2:58 AM, susanta mohanta
      wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAE5f87DkV-FkZUjkudGr2fZ3JSUoSPg2qYs6=2u10hUj=fNh+g@mail.gmail.com">
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        <div>Dear Prof. Abo, I have set <font color="#0000ff">OMP_NUM_THREADS=1</font>:
          and it's running without problem. But by doing so, it is using
          only one core out of 8. As mentioned by MIcheal, it only runs
          without error if one sets omp_lapw0:1 in .machine file and
          always crashes if I increase more than 1. Is there any
          solution to this problem? or else Should I go to gfortran/gcc?
          I have not seen the benchmark timing of ifx and gfortran in
          recent times.  Is there a possible source of getting old ifort
          ?</div>
        <div><br>
        </div>
        <div>Thank you for your kind help. Waiting for your reply</div>
        <div>with warm regards</div>
        <div>Susanta</div>
      </div>
      <br>
      <div class="gmail_quote gmail_quote_container">
        <div dir="ltr" class="gmail_attr">On Mon, Jul 7, 2025 at 1:45 PM
          Gavin Abo <<a href="mailto:gabo13279@gmail.com"
            moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
          wrote:<br>
        </div>
        <blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
          <div>
            <p>When you ran ./userconfig_lapw during installation, if
              you set OMP_NUM_THREADS ≥ 2, a solution might be to set
              OMP_NUM_THREADS to 1. Unfortunately, there is a known
              lapw0 issue with using 2 or more OMP_NUM_THREADS when
              compiling WIEN2k with the ifx compiler at this time as
              mentioned in a previous post to this mailing list at [1].</p>
            <p>You could check your ~/.bashrc to see what you had
              ./userconfig_lapw generate there for OMP_NUM_THREADS.</p>
            <p>For example, my ~/.bashrc file has a line with <font
                color="#0000ff">OMP_NUM_THREADS=1</font>:<br>
            </p>
            <p>username@computername:~$ grep OMP_NUM_THREADS ~/.bashrc <br>
              if [ "$OMP_NUM_THREADS" = "" ]; then export <font
                color="#0000ff">OMP_NUM_THREADS=1</font>; fi<br>
            </p>
            <p>So, if have a value other than 1, you could try editing
              ~/.bashrc and change it to be <font color="#0000ff">OMP_NUM_THREADS=1</font>.<br>
            </p>
            <p>If that doesn't remove the lapw0 error, there may be some
              other runtime issue with the lapw0 compiled with ifx for
              your particular computer system.  In which case, you might
              have to use instead other compilers (e.g., gfortran/gcc
              [2]) to get around the issue.</p>
            [1]
            <a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23752.html"
              target="_blank" moz-do-not-send="true"
              class="moz-txt-link-freetext">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23752.html</a><br>
            [2]
            <a
href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf"
              target="_blank" moz-do-not-send="true"
              class="moz-txt-link-freetext">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf</a><br>
            <p>Kind Regards,</p>
            Gavin<br>
            WIEN2k user<br>
            <br>
            <div>On 7/6/2025 7:58 PM, susanta mohanta wrote:<br>
            </div>
            <blockquote type="cite">
              <div dir="auto">
                <div>Dear sir, thank you for your reply. I could install
                  without any error but while running the test case
                  lapw0.def failed, what should I do?</div>
                <div dir="auto">With warm regards</div>
                <div dir="auto">Susanta</div>
                <div><br>
                </div>
                <div>
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                              <div><span
style="background-color:rgb(255,255,255)"><b>Dr. Susanta Kumar Mohanta</b><br>
                                </span></div>
                              <div>Assistant Professor in Physics<br>
                              </div>
                              <div><span
style="background-color:rgb(255,255,255)">Dept. of Basic Sciences<br>
                                </span></div>
                              <div><span
style="background-color:rgb(255,255,255)">Government College of<span></span>
                                  Engineering Kalahandi,<span></span><br>
                                </span></div>
                              <div>Bhwanipatna-766002, Odish</div>
                              <div>7328025509, 8249969717<br>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
              <br>
              <div class="gmail_quote">
                <div dir="ltr" class="gmail_attr">On Mon, 7 Jul 2025,
                  01:40 Gavin Abo, <<a
                    href="mailto:gabo13279@gmail.com" target="_blank"
                    moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
                  wrote:<br>
                </div>
                <blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
                  <div>
                    <p>Use of libxc can be optional. So, one solution,
                      if you don't plan to use any of the functionals
                      from libxc, would be to adjust your siteconfig
                      settings to not use libxc.</p>
                    <p>Or:<br>
                    </p>
                    <p><font color="#808080">libxc_mod.F(4): error
                        #7002: Error in opening the compiled module
                        file. <-</font> Message might indicate libxc
                      was compiled with a different set of compilers
                      (e.g, gfortran and gcc) instead of the same
                      compilers as WIEN2k (i.e., the ifx and icc that
                      you mention) or it might be picking up different
                      version of the library installed somewhere on the
                      system if it was compiled differently for another
                      program.  So, you may need to recompile libxc with
                      ifx and icc.<br>
                    </p>
                    <p><font color="#808080">Check INCLUDE paths.  
                        [XC_F03_LIB_M] <-</font> Message indicates
                      your include path in siteconfig might not be
                      correct.  So, you may need to fix the include
                      paths to point to your libxc that was compile with
                      ifx and icc.<br>
                    </p>
                    <p>Kind Regards,</p>
                    Gavin<br>
                    WIEN2k user<br>
                    <br>
                    <div>On 7/6/2025 5:04 AM, susanta mohanta wrote:<br>
                    </div>
                    <blockquote type="cite">
                      <div dir="ltr">
                        <div>Dear Professor Gavin Abo and wien2k users.</div>
                        <div>                 I am trying to install
                          wien2k 24.1 version with ifort=ifx and cc-icx
                          (latest OneAPI,25.02 version); with the
                          documentation provided Prof. Abo; I could
                          install everything but having one issue in
                          ./siteconfig</div>
                        <div><br>
                        </div>
                        <div>Compile time errors (if any) were:<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(4): error
                          #7002: Error in opening the compiled module
                          file.  Check INCLUDE paths.   [XC_F03_LIB_M]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(9): error
                          #6457: This derived type name has not been
                          declared.   [XC_F03_FUNC_T]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(10): error
                          #6457: This derived type name has not been
                          declared.   [XC_F03_FUNC_INFO_T]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(22): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_FUNC_X]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(22): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_UNPOLARIZED]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(23): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_FUNC_C]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(25): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_POLARIZED]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(38): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_INFO_C]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(38): error
                          #6404: This name does not have a type, and
                          must have an explicit type.  
                          [XC_F03_FUNC_GET_INFO]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(39): error
                          #6404: This name does not have a type, and
                          must have an explicit type.   [XC_INFO_X]<br>
                          SRC_lapw0/compile.msg:libxc_mod.F(40): error
                          #6404: This name does not have a type, and
                          must have an explicit type.  
                          [XC_F03_FUNC_INFO_GET_FLAGS]<br>
                          SRC_lapw0/compile.msg:make[1]: ***
                          [Makefile:176: libxc_mod.o] Error 1<br>
                          SRC_lapw0/compile.msg:make: *** [Makefile:125:
                          seq] Error 2</div>
                        <div><br>
                        </div>
                        <div>Any suggestion to get rid of this error is
                          appreciable. I apologize if this message is
                          repated in mailing list as I could not find
                          reports like this.</div>
                        <div><br>
                        </div>
                        <div>with warm regards</div>
                        <div>Susanta <br>
                        </div>
                        <br>
                        <span class="gmail_signature_prefix">-- </span><br>
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                                      <div><span
style="background-color:rgb(255,255,255)"><b>Dr. Susanta Kumar Mohanta</b><br>
                                        </span></div>
                                      <div>Assistant Professor in
                                        Physics<br>
                                      </div>
                                      <div><span
style="background-color:rgb(255,255,255)">Dept. of Basic Sciences<br>
                                        </span></div>
                                      <div><span
style="background-color:rgb(255,255,255)">Government College of<span></span>
                                          Engineering Kalahandi,<span></span><br>
                                        </span></div>
                                      <div>Bhwanipatna-766002, Odish</div>
                                      <div>7328025509, 8249969717<br>
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                    <div><span style="background-color:rgb(255,255,255)"><b>Dr.
                          Susanta Kumar Mohanta</b><br>
                      </span></div>
                    <div>Assistant Professor in Physics<br>
                    </div>
                    <div><span style="background-color:rgb(255,255,255)">Dept.
                        of Basic Sciences<br>
                      </span></div>
                    <div><span style="background-color:rgb(255,255,255)">Government
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                    <div>Bhwanipatna-766002, Odish</div>
                    <div>7328025509, 8249969717<br>
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