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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I am facing a problem regarding the scf calculation.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Scf calculation run successfully with version 7.4, but it fails with version 7.5, even though I use essentially the same input.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">To resolve this issue, I have tried changing some parameters , such as smearing, degauss, cutoff, mixing_beta and so on.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">However, the problem persists in version 7.5.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Coud this issue be related to changes introduced in version 7.5?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I am attaching the input file and the part of log below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">negative rho (up, down): 2.798E-05 0.000E+00<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">===================================================================================<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">= RANK 119 PID 19859 RUNNING AT 172.16.1.207<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">= KILLED BY SIGNAL: 9 (Killed)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">===================================================================================<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Exited with code 0<o:p></o:p></span></p>
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