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Dear Sir,
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<p> I am getting the error <strong><em>Program received signal SIGSEGV: Segmentation fault - invalid memory reference, </em></strong>during relax calculation of Pt12-Rh structure. However, in case Pt12-Au structure, there is no error and it is converging fully.</p>
<p> I would like to know whether, the issue with &control, &electron, &ion configuration or any software issue.</p>
<p> Thanks and Regards,</p>
<p> B.Arunachalam</p>
<p> Research Scholar,</p>
<p> NIT Trichy</p>
<p> </p>
<p> <strong>Configuration sample</strong></p>
<p> <span style="font-family: arial, helvetica, sans-serif;"> &system</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ecutwfc = 30.0,ecutrho = 300.0,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> report=1,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> noncolin = .false.,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> nspin=2,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> nbnd=69,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> starting_magnetization(1) = 0.5</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> starting_magnetization(2) = 0.5</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> /</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> &electrons</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> mixing_beta = 0.7</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> conv_thr = 1.0d-08</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> electron_damping=0.001,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ortho_max=100,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> emass=500,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> emass_cutoff=3.,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> electron_velocities='zero',</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> /</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> &ions</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ion_dynamics='damp',</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ion_velocities='zero',</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ion_radius(1)=1.0,</span></p>
<p><span style="font-family: arial, helvetica, sans-serif;"> ion_damping=0.01</span></p>
<p><strong>Error information</strong></p>
<p>total energy = -9255.91088445 Ry</p>
<p> Harris-Foulkes estimate = -9255.91088451 Ry</p>
<p> estimated scf accuracy < 0.00000002 Ry</p>
<p> total magnetization = 0.02 Bohr mag/cell</p>
<p> absolute magnetization = 0.15 Bohr mag/cell</p>
<p> End of self-consistent calculation</p>
<p> convergence NOT achieved after 100 iterations: stopping</p>
<p> Writing output data file PtRu_pbe.save/</p>
<p><strong>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</strong></p>
<p>Backtrace for this error:</p>
<p>#0 0x7F34E6A1E697</p>
<p>#1 0x7F34E6A1ECDE</p>
<p>#2 0x7F34E5F1A2EF</p>
<p>#3 0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at fox_m_fsys_format.F90:?</p>
<p>#4 0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at fox_m_fsys_format.F90:?</p>
<p>#5 0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at fox_m_fsys_format.F90:?</p>
<p>#6 0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk</p>
<p>#7 0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp</p>
<p>#8 0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at qes_write_module.f90:2462</p>
<p>#9 0x75112A in qes_write_matrix at qes_write_module.f90:320</p>
<p>#10 0x4F2679 in __pw_restart_new_MOD_pw_write_schema at pw_restart_new.f90:659</p>
<p>#11 0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)</p>
<p>#12 0x50B1F9 in run_pwscf_ at run_pwscf.f90:142</p>
<p>#13 0x409243 in MAIN__ at pwscf.f90:98</p>
<p>===================================================================================</p>
<p>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</p>
<p>= PID 417219 RUNNING AT ssl_hn</p>
<p>= EXIT CODE: 139</p>
<p>= CLEANING UP REMAINING PROCESSES</p>
<p>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</p>
<p>===================================================================================</p>
<p>===================================================================================</p>
<p>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</p>
<p>= PID 417219 RUNNING AT ssl_hn</p>
<p>= EXIT CODE: 11</p>
<p>= CLEANING UP REMAINING PROCESSES</p>
<p>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</p>
<p>===================================================================================</p>
<p> Intel(R) MPI Library troubleshooting guide:</p>
<p> https://software.intel.com/node/561764</p> ===================================================================================
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