[QE-users] QE 6.4 Error signal SIGSEGV: Segmentation fault invalid memory reference - Pt12-Rh cluster relax calculation

[barunachalam]

Dear Sir,

 I am getting the error Program received signal SIGSEGV: Segmentation fault -
invalid memory reference, during relax calculation of Pt12-Rh structure.
However, in case Pt12-Au structure, there is no error and it is converging
fully.

   I would like to know whether, the issue with &control, &electron, &ion
configuration or any software issue.

   Thanks and Regards,

   B.Arunachalam

   Research Scholar,

    NIT Trichy



    Configuration sample

      &system

    ibrav = 1, celldm(1) =30.0, nat= 13, ntyp= 2,

    ecutwfc = 30.0,ecutrho = 300.0,

    report=1,

    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,

    noncolin = .false.,

    nspin=2,

    nbnd=69,

    starting_magnetization(1) = 0.5

    starting_magnetization(2) = 0.5

 /

 &electrons

    mixing_beta = 0.7

    conv_thr = 1.0d-08

    electron_damping=0.001,

    ortho_max=100,

    emass=500,

    emass_cutoff=3.,

    electron_velocities='zero',

 /

 &ions

    ion_dynamics='damp',

    ion_velocities='zero',

    ion_radius(1)=1.0,

    ion_damping=0.01

Error information

total energy              =   -9255.91088445 Ry

     Harris-Foulkes estimate   =   -9255.91088451 Ry

     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     0.02 Bohr mag/cell

     absolute magnetization    =     0.15 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 100 iterations: stopping

     Writing output data file PtRu_pbe.save/

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

#0  0x7F34E6A1E697

#1  0x7F34E6A1ECDE

#2  0x7F34E5F1A2EF

#3  0xA2324C in __fox_m_fsys_format_MOD_real_dp_str at fox_m_fsys_format.F90:?

#4  0xA22029 in __fox_m_fsys_format_MOD_str_real_dp_fmt at
fox_m_fsys_format.F90:?

#5  0xA20F05 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt at
fox_m_fsys_format.F90:?

#6  0xA20BA5 in __fox_m_fsys_format_MOD_str_real_dp_array_fmt_chk

#7  0x9D909F in __m_wxml_overloads_MOD_charactersarrayrealdp

#8  0x74661D in __qes_write_module_MOD_qes_write_matrix.part.2 at
qes_write_module.f90:2462

#9  0x75112A in qes_write_matrix at qes_write_module.f90:320

#10  0x4F2679 in __pw_restart_new_MOD_pw_write_schema at pw_restart_new.f90:659

#11  0x4E5BAE in punch_ at punch.f90:66 (discriminator 1)

#12  0x50B1F9 in run_pwscf_ at run_pwscf.f90:142

#13  0x409243 in MAIN__ at pwscf.f90:98

===================================================================================

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

=   PID 417219 RUNNING AT ssl_hn

=   EXIT CODE: 139

=   CLEANING UP REMAINING PROCESSES

=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

===================================================================================

===================================================================================

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

=   PID 417219 RUNNING AT ssl_hn

=   EXIT CODE: 11

=   CLEANING UP REMAINING PROCESSES

=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

===================================================================================

   Intel(R) MPI Library troubleshooting guide:

      https://software.intel.com/node/561764

===================================================================================
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