<div dir="ltr"><div dir="ltr"><div>Dear Prof. Blaha,</div><div><br></div><div>Previously, I have followed the steps as:</div><div>deleted the case.struct file</div><div>copied the struct file for +10 as case.struct</div><div>x dstart</div><div>run_lapw -I -fc 10.0 -p</div><div>And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" at the first cycle.</div><div><br></div><div>Now, I have created a new case directory and saved the +10.struct as case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has been executed. <br></div><div><br></div><div>Here, the struct file for +10 is attached below.</div><div><br></div><div><br></div><div><pre style="margin:0em"><br></pre></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <<a href="mailto:mamaniphy@gmail.com">mamaniphy@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 dir="ltr"><div>Dear Prof. Blaha,</div><div><br></div><div><br></div><div>Thank you very much for the help!!</div><div><br></div><div>First, I have activated both min and run_lapw in optimize.job to find the energy of the relaxed one, and could realize the serious mistake now. <br></div><div><br></div><div>Second, yes, the calculation crashes in the first cycle for +10.</div><div><br></div><div>Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the following message at the first cycle:</div><div> "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1". <br></div><div><br></div><div>May I find the volume optimization with a smaller RKmax value to avoid the large data error and later I can have scf with the optimized lattice parameters. converged RKmax and Kmesh?<br></div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban <<a href="mailto:mamaniphy@gmail.com" target="_blank">mamaniphy@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 dir="ltr"><div>Dear experts and users,</div><div><br></div><div>In addition to the above information, I want to mention that commands used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 respectively. The energy versus volume graph (fitted to Murnaghan equation of state) looks very different from the usual. I am not getting any idea why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10% of change in volume. I need your valuable suggestions to proceed with the calculation.</div><div><br></div><div> <br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban <<a href="mailto:mamaniphy@gmail.com" target="_blank">mamaniphy@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 dir="ltr"><div>Dear experts and users,</div><div><br></div><div>I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual
socket 18 core per
socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz
RAM in balanced configuration, Operating system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro which states "error in parallel lapw2". The scf calculations have been completed for the volume changes of -10, -5, 0, 5%.</div><div><br></div><div>Looking forward for your suggestion. </div><div>If you need any additional information please let me know.</div><div><br></div><div>Thank you in advance.<br></div><br>-- <br><div dir="ltr"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Ph.D. Scholar</div><div>Department of Physics</div><div>NIT Silchar<br></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Ph.D. Scholar</div><div>Department of Physics</div><div>NIT Silchar<br></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Ph.D. Scholar</div><div>Department of Physics</div><div>NIT Silchar<br></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>With regards</div><div>Anupriya Nyayban</div><div>Ph.D. Scholar</div><div>Department of Physics</div><div>NIT Silchar<br></div></div></div></div>