<div dir="ltr"><div><b>Dear all,</b></div><div><b><br></b></div><div><b>I am trying to relax a structure by means of CPMD. So, in the first step, I ran the following input using cp.x in order to relax electrons to the ground state:</b></div><div><br></div><div>
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</div><div>&control<br> calculation = 'cp'<br> restart_mode = 'from_scratch'<br> pseudo_dir = '/home/moaddeli/pseudo/'<br> outdir = 'tmp'<br> prefix = 'pw'<br> tstress = .true.<br> tprnfor = .true.<br>! verbosity ='high'<br> nstep=10000, iprint=10, isave=100,<br> etot_conv_thr=1.d-7,<br> ekin_conv_thr=1.d-7,<br> dt=1.0,<br> ndr=50, ndw=50,<br>/<br>&system<br> ibrav = 0,<br> nat =96, ntyp =5,<br> nspin = 1,<br> ecutwfc = 40, ecutrho = 300,<br> nr1b=20, nr2b=20, nr3b=20,<br>/<br>&electrons<br> electron_dynamics='damp', electron_damping=0.05,<br> emass=300,<br> orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,<br> conv_thr = 1.0D-6,<br>/<br>&ions<br> ion_dynamics = 'none'<br>/<br>&cell<br> cell_dynamics = 'none'<br>/</div><div>ATOMIC_SPECIES</div><div>...</div><div>CELL_PARAMETERS angstrom</div><div>...</div><div>ATOMIC_POSITIONS angstrom</div><div>...</div><div><b>
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</b></div><div><b>Although convergence is achieved, some zero numbers are printed at the end:<br></b></div><div>
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</div><div><br> Program CP v.6.7MaX starts on 18Mar2021 at 13:10:53<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 16 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 16<br> Reading input from <a href="http://e_rel.in">e_rel.in</a></div><div>.</div><div>.</div><div>.</div><div>.</div><div>.<br></div><div> 1754 0.000000114243348 0.0 0.00 -1180.205323257364 -1180.205323257364 -1180.205323257364 -1180.205323143121 0.0000 0.0000 0.0000 0.0000<br> 1755 0.000000113087220 0.0 0.00 -1180.205323278941 -1180.205323278941 -1180.205323278941 -1180.205323165853 0.0000 0.0000 0.0000 0.0000<br> 1756 0.000000111943039 0.0 0.00 -1180.205323300299 -1180.205323300299 -1180.205323300299 -1180.205323188356 0.0000 0.0000 0.0000 0.0000<br> 1757 0.000000110810680 0.0 0.00 -1180.205323321442 -1180.205323321442 -1180.205323321442 -1180.205323210631 0.0000 0.0000 0.0000 0.0000<br> 1758 0.000000109690016 0.0 0.00 -1180.205323342372 -1180.205323342372 -1180.205323342372 -1180.205323232682 0.0000 0.0000 0.0000 0.0000<br> 1759 0.000000108580925 0.0 0.00 -1180.205323363090 -1180.205323363090 -1180.205323363090 -1180.205323254509 0.0000 0.0000 0.0000 0.0000<br> 1760 0.000000107483284 0.0 0.00 -1180.205323383596 -1180.205323383596 -1180.205323383596 -1180.205323276113 0.0000 0.0000 0.0000 0.0000<br> 1761 0.000000106396973 0.0 0.00 -1180.205323403897 -1180.205323403897 -1180.205323403897 -1180.205323297500 0.0000 0.0000 0.0000 0.0000<br> 1762 0.000000105321872 0.0 0.00 -1180.205323423995 -1180.205323423995 -1180.205323423995 -1180.205323318673 0.0000 0.0000 0.0000 0.0000<br> 1763 0.000000104257863 0.0 0.00 -1180.205323443889 -1180.205323443889 -1180.205323443889 -1180.205323339631 0.0000 0.0000 0.0000 0.0000<br> 1764 0.000000103204829 0.0 0.00 -1180.205323463582 -1180.205323463582 -1180.205323463582 -1180.205323360377 0.0000 0.0000 0.0000 0.0000<br> 1765 0.000000102162654 0.0 0.00 -1180.205323483076 -1180.205323483076 -1180.205323483076 -1180.205323380914 0.0000 0.0000 0.0000 0.0000<br> 1766 0.000000101131224 0.0 0.00 -1180.205323502373 -1180.205323502373 -1180.205323502373 -1180.205323401241 0.0000 0.0000 0.0000 0.0000<br> 1767 0.000000100110426 0.0 0.00 -1180.205323521477 -1180.205323521477 -1180.205323521477 -1180.205323421367 0.0000 0.0000 0.0000 0.0000<br> 1768 0.000000099100146 0.0 0.00 -1180.205323540389 -1180.205323540389 -1180.205323540389 -1180.205323441289 0.0000 0.0000 0.0000 0.0000<br><br> MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)<br> MAIN: 0.991001D-07 0.1D-06 0.189118D-07 0.1D-06 0.000000D+00 0.1D+11<br> MAIN: convergence achieved for system relaxation<br><br> * Physical Quantities at step: 1769<br> Pressure of Nuclei (GPa) 0.00000 1769<br> Pressure Total (GPa) -0.66053 1769<br><br><br> total energy = -1180.20532355911 Hartree a.u.<br> kinetic energy = 483.92857 Hartree a.u.<br> electrostatic energy = -1454.40605 Hartree a.u.<br> esr = 0.01025 Hartree a.u.<br> eself = 2642.59367 Hartree a.u.<br> pseudopotential energy = 196.69146 Hartree a.u.<br> n-l pseudopotential energy = -8.17806 Hartree a.u.<br> exchange-correlation energy = -398.24125 Hartree a.u.<br> average potential = 0.00000 Hartree a.u.</div><div>.</div><div>.</div><div>.</div><div>.</div><div>.<br></div><div> Partial temperatures (for each ionic specie)<br> Species Temp (K) Mean Square Displacement (a.u.)<br> 1 0.00E+00 0.0000E+00<br> 2 0.00E+00 0.0000E+00<br> 3 0.00E+00 0.0000E+00<br> 4 0.00E+00 0.0000E+00<br> 5 0.00E+00 0.0000E+00<br> 1769 0.000000098100276 0.0 0.00 -1180.205323559108 -1180.205323559108 -1180.205323559108 -1180.205323461008 0.0000 0.0000 0.0000 0.0000<br><br> MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)<br> MAIN: 0.981003D-07 0.1D-06 0.187190D-07 0.1D-06 0.000000D+00 0.1D+11<br> MAIN: convergence achieved for system relaxation<br><br> writing restart file (with schema): tmp/pw_50.save/<br> restart : 2.73s CPU 26.34s WALL ( 18 calls)<br><br><br> Averaged Physical Quantities<br> accumulated this run<br> ekinc : 2.98500 2.98500 (AU)<br> ekin : 484.76837 484.76837 (AU)<br> epot : -1644.09238 -1644.09238 (AU)<br> total energy : -1164.98358 -1164.98358 (AU)<br> temperature : 0.00000 0.00000 (K )<br> enthalpy : -1164.98358 -1164.98358 (AU)<br> econs : -1164.98358 -1164.98358 (AU)<br> pressure : 6.20683 6.20683 (Gpa)<br> volume : 14621.75256 14621.75256 (AU)</div><div>.</div><div>.</div><div>.</div><div>.</div><div>.<br></div><div> CP : 2h53m CPU 2h56m WALL<br><br><br> This run was terminated on: 16: 7:42 18Mar2021<br><br>=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0<br>0</div><div>
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Is this a signal error message from processors? <br></b></div><div><b>Any help will be appreciated.</b></div><div><b><br></b></div><div><b>Best,</b></div><div><b><br></b></div><div><b>Mohammad Moaddeli,</b></div><div><b>ShirazU<br></b></div></div>