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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><br>
I am doing a non-collinear calculation on bulk Mn3Ge using quantum espresso 7.4.1. <br>
The input file is:<br>
<br>
<o:p></o:p></p>
<p class="p1"><span class="s1">&CONTROL</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">calculation='scf',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">outdir='.',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">prefix='basic',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">pseudo_dir='.',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">verbosity='low',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">tprnfor=.true.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">tstress=.true.,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p1"><span class="s1">&SYSTEM</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ibrav = 0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">A =</span><span class="apple-converted-space">
</span><span class="s1">5.17779</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nat = 8</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ntyp = 7</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">noncolin=.true.,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(1)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(2)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn2</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(3)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(4)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn4</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(5)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn5</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(6)= 1.0,</span><span class="apple-converted-space">
</span><span class="s1">! Initial guess for Mn6</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">starting_magnetization(7)= 0.0,</span><span class="apple-converted-space">
</span><span class="s1">! Ge is non-magnetic</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(1)=90, angle2(1)=90</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(2)=90, angle2(2)=330</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(3)=90, angle2(3)=210</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(4)=90, angle2(4)=90</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(5)=90, angle2(5)=330</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">angle1(6)=90, angle2(6)=210</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ecutwfc = 60,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ecutrho = 480,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">input_dft='pbe',</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">occupations='tetrahedra_opt'</span><o:p></o:p></p>
<p class="p1"><span class="s1">!</span><span class="apple-converted-space"> </span>
<span class="s1">occupations='smearing',</span><o:p></o:p></p>
<p class="p1"><span class="s1">!</span><span class="apple-converted-space"> </span>
<span class="s1">smearing='mv',</span><o:p></o:p></p>
<p class="p1"><span class="s1">!</span><span class="apple-converted-space"> </span>
<span class="s1">degauss=0.020d0,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">&ELECTRONS</span><o:p></o:p></p>
<p class="p1"><span class="s1">electron_maxstep=100,</span><o:p></o:p></p>
<p class="p1"><span class="s1">conv_thr=1d-08,</span><o:p></o:p></p>
<p class="p1"><span class="s1">mixing_beta=0.40d0,</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">CELL_PARAMETERS {alat}</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">1.000000000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.000000000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.000000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">-0.500000000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.866025403784439
</span><span class="apple-converted-space"> </span><span class="s1">0.000000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">0.000000000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.000000000000000
</span><span class="apple-converted-space"> </span><span class="s1">0.806990878462180</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">ATOMIC_SPECIES</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn1 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn2 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn3 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn4 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn5 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Mn6 </span>
<span class="apple-converted-space"> </span><span class="s1">54.93800</span><span class="apple-converted-space">
</span><span class="s1">Mn.pbe-spn-kjpaw_psl.0.3.1.UPF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Ge </span>
<span class="apple-converted-space"> </span><span class="s1">72.63000</span><span class="apple-converted-space">
</span><span class="s1">Ge.pbe-dn-kjpaw_psl.0.2.2.UPF</span><o:p></o:p></p>
<p class="p1"><span class="s1">ATOMIC_POSITIONS {crystal}</span><o:p></o:p></p>
<p class="p1"><span class="s1">Ge </span><span class="apple-converted-space"> </span>
<span class="s1">0.666666666666667 </span><span class="apple-converted-space"> </span>
<span class="s1">0.333333333333333 </span><span class="apple-converted-space"> </span>
<span class="s1">0.750000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Ge </span><span class="apple-converted-space"> </span>
<span class="s1">0.333333333333333 </span><span class="apple-converted-space"> </span>
<span class="s1">0.666666666666667 </span><span class="apple-converted-space"> </span>
<span class="s1">0.250000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn4 </span><span class="apple-converted-space"> </span>
<span class="s1">0.161334000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.322668000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.750000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn5 </span><span class="apple-converted-space"> </span>
<span class="s1">0.677332000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.838666000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.750000000000000</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn6 </span><span class="apple-converted-space"> </span>
<span class="s1">0.161334000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.838666000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.750000000000000 </span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn1 </span><span class="apple-converted-space"> </span>
<span class="s1">0.838666000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.677332000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.250000000000000 </span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn2 </span><span class="apple-converted-space"> </span>
<span class="s1">0.322668000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.161334000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.250000000000000 </span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">Mn3 </span><span class="apple-converted-space"> </span>
<span class="s1">0.838666000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.161334000000000 </span><span class="apple-converted-space"> </span>
<span class="s1">0.250000000000000</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">K_POINTS {automatic}</span><o:p></o:p></p>
<p class="p1"><span class="s1">10 10 10 0 0 0</span><o:p></o:p></p>
<p class="MsoNormal"><br>
<br>
<o:p></o:p></p>
<p class="MsoNormal">Let nmpi be the number of MPI processes.<br>
If I use nmpi> 8 the system gets trapped in some unphysical high energy state and doesn’t converge.<br>
If I use nmpi<= 8 the calculation converges, and everything agrees with the literature.
<br>
I would like to ask if what I am facing is a known issue, a bug, or caused by an error in my input file?<br>
I am including the job submission file for completeness.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="p1"><span class="s1">#SBATCH --job-name=QE_bulk_hybrid_srun </span><span class="apple-converted-space">
</span><span class="s1"># Job name</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --time=10:00:00</span><span class="apple-converted-space">
</span><span class="s1"># Request runtime (hh:mm:ss)</span><o:p></o:p></p>
<p class="p1"><span class="s1">##SBATCH --mem=128G </span><span class="apple-converted-space">
</span><span class="s1"># Request memory</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --nodes=1</span><span class="apple-converted-space">
</span><span class="s1"># Number of nodes</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --ntasks=8</span><span class="apple-converted-space">
</span><span class="s1"># Number of MPI tasks</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --cpus-per-task=6</span><span class="apple-converted-space">
</span><span class="s1"># Number of CPU cores per MPI task (OpenMP threads)</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --mem-per-cpu=2G</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --output=job_%j_output.log </span><span class="apple-converted-space">
</span><span class="s1"># Save stdout to job-specific log file</span><o:p></o:p></p>
<p class="p1"><span class="s1">#SBATCH --error=job_%j_error.log </span><span class="apple-converted-space">
</span><span class="s1"># Save stderr to job-specific log file</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">echo "Job started at $(date)"</span><o:p></o:p></p>
<p class="p1"><span class="s1">START_TIME=$SECONDS</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Load Spack environment</span><o:p></o:p></p>
<p class="p1"><span class="s1">source /users/nhxw353/spack/share/spack/setup-env.sh</span><o:p></o:p></p>
<p class="p1"><span class="s1">spack env activate qe_cpu</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Load specific OpenMPI and QE from qe_env</span><o:p></o:p></p>
<p class="p1"><span class="s1">source /users/nhxw353/spack/share/spack/setup-env.sh</span><o:p></o:p></p>
<p class="p1"><span class="s1">spack env activate qe_env1</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Optional: Show which binaries are being used</span><o:p></o:p></p>
<p class="p1"><span class="s1">echo "Using pw.x from: $(which pw.x)"</span><o:p></o:p></p>
<p class="p1"><span class="s1">echo "Using srun from: $(which srun)"</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Set OpenMP environment</span><o:p></o:p></p>
<p class="p1"><span class="s1">export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK</span><o:p></o:p></p>
<p class="p1"><span class="s1">export OMP_PLACES=cores</span><o:p></o:p></p>
<p class="p1"><span class="s1">export OMP_PROC_BIND=close</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Run Quantum ESPRESSO using srun (SLURM-native launcher)</span><o:p></o:p></p>
<p class="p1"><span class="s1">srun pw.x -in Mn3Ge_bulk_ncol.in > output.dat</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1"># Time tracking</span><o:p></o:p></p>
<p class="p1"><span class="s1">ELAPSED_TIME=$(( SECONDS - START_TIME ))</span><o:p></o:p></p>
<p class="p1"><span class="s1">HOURS=$(( ELAPSED_TIME / 3600 ))</span><o:p></o:p></p>
<p class="p1"><span class="s1">MINUTES=$(( (ELAPSED_TIME % 3600) / 60 ))</span><o:p></o:p></p>
<p class="p1"><span class="s1">SECONDS=$(( ELAPSED_TIME % 60 ))</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="s1">echo "Job finished at $(date)"</span><o:p></o:p></p>
<p class="p1"><span class="s1">echo "Total runtime: $HOURS hours, $MINUTES minutes, $SECONDS seconds"</span><o:p></o:p></p>
<p class="MsoNormal"><br>
Many Thanks,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Marios Georgiou<br>
School of Physics and Astronomy<br>
University of Leeds<o:p></o:p></p>
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