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<p>Dear Sir<br /><br />I am doing NEB calculation for Boron-nitride bilayer system (switching from one stacking AB1 to another AB2). I am using QE version 6.1. My output stops with the following message:<br /><br /></p>
<div><span>------------------------------ iteration 1 ------------------------------</span></div>
<div><span> </span></div>
<div><span> tcpu = 1.5 self-consistency for image 1</span></div>
<div><span> tcpu = 107.7 self-consistency for image 2</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> tcpu = 278.6 self-consistency for image 3</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> tcpu = 474.0 self-consistency for image 4</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> tcpu = 638.9 self-consistency for image 5</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> </span></div>
<div><span> Info: using nr1, nr2, nr3 values from input</span></div>
<div><span> </span></div>
<div><span>===================================================================================</span></div>
<div><span>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</span></div>
<div><span>= PID 22415 RUNNING AT cn2</span></div>
<div><span>= EXIT CODE: 9</span></div>
<div><span>= CLEANING UP REMAINING PROCESSES</span></div>
<div><span>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</span></div>
<div><span>===================================================================================</span></div>
<div><span> Intel(R) MPI Library troubleshooting guide:</span></div>
<div><span> https://software.intel.com/node/561764</span></div>
<div><span>===================================================================================</span></div>
<p>My input file is :<br />EGIN<br />BEGIN_PATH_INPUT<br />&PATH<br /> restart_mode = 'from_scratch'<br /> string_method = 'neb',<br /> nstep_path = 150,<br /> ds = 1.D0,<br /> opt_scheme = 'broyden',<br /> num_of_images = 10,<br /> CI_scheme = 'no-CI',<br /> path_thr = 0.05D0,<br />/<br />END_PATH_INPUT<br />BEGIN_ENGINE_INPUT<br />&CONTROL<br /> prefix = 'BN'<br /> pseudo_dir = '/hpc/phd/jkmodi22/pseudopot/',<br /> outdir='/scratch/jkmodi22/tempdir_neb_BN/'<br /> forc_conv_thr=1.0D-4<br /> etot_conv_thr=1.0D-5<br />/<br />&system<br /> ibrav=0<br /> celldm(1)=1.889725989<br /> nat= 4<br /> ntyp= 2<br /> ecutwfc= 80<br /> ecutrho= 800<br /> vdw_corr= 'dft-d'<br /> occupations='smearing'<br /> degauss=0.01<br /> smearing='gaussian'<br />/<br />&ELECTRONS<br /> mixing_beta = 0.5<br /> conv_thr = 1.0d-7<br /> diagonalization='cg'<br /> electron_maxstep=120<br />/<br />&IONS<br />/<br />ATOMIC_SPECIES<br />B 1.0 B.pbe-n-kjpaw_psl.1.0.0.UPF<br />N 1.0 N.pbe-n-kjpaw_psl.1.0.0.UPF<br />CELL_PARAMETERS (alat= 1.88972599)<br /> 2.5124282837 0.0000000000 0.0000000000<br /> -1.2562141418 2.1758267189 0.0000000000<br /> 0.0000000000 0.0000000000 16.0000000000<br />K_POINTS automatic<br />12 12 2 0 0 0<br />BEGIN_POSITIONS<br />FIRST_IMAGE<br />ATOMIC_POSITIONS (alat)<br />B 0.333333000 0.666667000 0.596284140<br />B 0.000000000 0.000000000 0.403685857<br />N 0.666667000 0.333333000 0.596527406<br />N 0.333333000 0.666667000 0.403502597<br />LAST_IMAGE<br />ATOMIC_POSITIONS (alat)<br />B 0.666667000 0.333333000 0.596314229<br />B 0.333333000 0.666667000 0.403715772<br />N 0.333333000 0.666667000 0.596497491<br />N 0.000000000 0.000000000 0.403472507<br />END_POSITIONS<br />END_ENGINE_INPUT<br />END<br /><br /></p>
<p>Kindly help me remove this error. <br /><br />Reference paper: <span style="color: #222222; font-size: 13px; font-family: Arial, sans-serif; background-color: #ffffff;">Li, L. and Wu, M., 2017. Binary compound bilayer and multilayer with vertical polarizations: two-dimensional ferroelectrics, multiferroics, and nanogenerators.<span> </span></span><em style="color: #222222; font-size: 13px; font-family: Arial, sans-serif; background-color: #ffffff;">ACS nano</em><span style="color: #222222; font-size: 13px; font-family: Arial, sans-serif; background-color: #ffffff;">,<span> </span></span><em style="color: #222222; font-size: 13px; font-family: Arial, sans-serif; background-color: #ffffff;">11</em><span style="color: #222222; font-size: 13px; font-family: Arial, sans-serif; background-color: #ffffff;">(6), pp.6382-6388.<br /><br /></span>Thanking you<br /><br />Yours sincerely<br /><br />Jainandan Modi<br />IIT Kanpur<br /><br /><br /></p>
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