<div dir="ltr"><p class="MsoNormal">Dear all,<br></p>
<p class="MsoNormal"><span lang="EN-US">When I do a DFT-MD simulation, there are
some problems,</span></p>
<p class="MsoNormal"><span lang="EN-US">1. In NVT ensemble, when I do MD, the simulation
stop after 40-90 steps. When I open the output file, the calculation stops at an
electronic step, </span></p>
<p class="MsoNormal"><span lang="EN-US">Such as:</span></p>
<p class="MsoNormal"><span lang="EN-US">SCF WAVEFUNCTION OPTIMIZATION</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">
Step Update method Time
Convergence Total energy Change</span></p>
<p class="MsoNormal"><span lang="EN-US">
------------------------------<wbr>------------------------------<wbr>------------------</span></p>
<p class="MsoNormal"><span lang="EN-US">
1 Broy./Diag. 0.40E+00 0.7 0.14977302 -2040.1579823603 -2.04E+03</span></p>
<p class="MsoNormal"><span lang="EN-US">
2 Broy./Diag. 0.40E+00 0.8 0.70593320 -2040.2840422664 -1.26E-01</span></p>
<p class="MsoNormal"><span lang="EN-US">
3 Broy./Diag. 0.40E+00 0.8 0.65580185 -2037.4293129009 2.85E+00</span></p>
<p class="MsoNormal"><span lang="EN-US">
4 Broy./Diag. 0.40E+00 0.8 0.37555503 -2040.5915369715 -3.16E+00</span></p>
<p class="MsoNormal"><span lang="EN-US">
5 Broy./Diag. 0.40E+00 0.8 0.47252064 -2040.4903662017 1.01E-01</span></p>
<p class="MsoNormal"><span lang="EN-US">
6 Broy./Diag. 0.40E+00 0.9 0.39094220 -2040.2208346612 2.70E-01</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">And then the calculation stop at this step.</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">2. The temperature in the MD simulation (NVT
ensemble) cannot be controlled. Such as, the wanted temperature is 2413 K, but
deceases in the MD simulation.</span></p><p style="text-align:center;clear:both"><a href="https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG" style="margin-left:1em;margin-right:1em" target="_blank"><img src="https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s320/27o2-cp2k-24cpucentos7.PNG" border="0" width="320" height="251"></a></p><p class="MsoNormal"><span lang="EN-US"><br></span></p>
<p class="MsoNormal"><span lang="EN-US">The input file:</span></p>
<p class="MsoNormal"><span lang="EN-US">&GLOBAL</span></p>
<p class="MsoNormal"><span lang="EN-US">
PROJECT 27o2</span></p>
<p class="MsoNormal"><span lang="EN-US">
RUN_TYPE MD</span></p>
<p class="MsoNormal"><span lang="EN-US">
PRINT_LEVEL LOW</span></p>
<p class="MsoNormal"><span lang="EN-US">&END GLOBAL</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">&MOTION</span></p>
<p class="MsoNormal"><span lang="EN-US">
&PRINT</span></p>
<p class="MsoNormal"><span lang="EN-US">
&VELOCITIES </span></p>
<p class="MsoNormal"><span lang="EN-US">
&EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
MD 1</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END VELOCITIES</span></p>
<p class="MsoNormal"><span lang="EN-US">
&STRESS</span></p>
<p class="MsoNormal"><span lang="EN-US">
&EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
MD 1</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END STRESS</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END PRINT</span></p>
<p class="MsoNormal"><span lang="EN-US">
&MD</span></p>
<p class="MsoNormal"><span lang="EN-US">
ENSEMBLE NVT</span></p>
<p class="MsoNormal"><span lang="EN-US">
STEPS 8000</span></p>
<p class="MsoNormal"><span lang="EN-US">
TIMESTEP 0.5</span></p>
<p class="MsoNormal"><span lang="EN-US">
TEMPERATURE 2413</span></p>
<p class="MsoNormal"><span lang="EN-US">
&THERMOSTAT</span></p>
<p class="MsoNormal"><span lang="EN-US">
REGION GLOBAL</span></p>
<p class="MsoNormal"><span lang="EN-US">
TYPE NOSE</span></p>
<p class="MsoNormal"><span lang="EN-US">
&NOSE</span></p>
<p class="MsoNormal"><span lang="EN-US">
LENGTH 3</span></p>
<p class="MsoNormal"><span lang="EN-US">
TIMECON 10.0</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END MD</span></p>
<p class="MsoNormal"><span lang="EN-US">&END MOTION</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">&FORCE_EVAL</span></p>
<p class="MsoNormal"><span lang="EN-US">
METHOD Quickstep</span></p>
<p class="MsoNormal"><span lang="EN-US">
STRESS_TENSOR ANALYTICAL </span></p>
<p class="MsoNormal"><span lang="EN-US">
&DFT</span></p>
<p class="MsoNormal"><span lang="EN-US">
BASIS_SET_FILE_NAME ../../cp2k-4.1/data/BASIS_SET</span></p>
<p class="MsoNormal"><span lang="EN-US">
POTENTIAL_FILE_NAME ../../cp2k-4.1/data/POTENTIAL</span></p>
<p class="MsoNormal"><span lang="EN-US">
MULTIPLICITY 1</span></p>
<p class="MsoNormal"><span lang="EN-US">
&MGRID</span></p>
<p class="MsoNormal"><span lang="EN-US">
CUTOFF 300 </span></p>
<p class="MsoNormal"><span lang="EN-US">
NGRIDS 4</span></p>
<p class="MsoNormal"><span lang="EN-US">
REL_CUTOFF 40</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END MGRID</span></p>
<p class="MsoNormal"><span lang="EN-US">
&PRINT</span></p>
<p class="MsoNormal"><span lang="EN-US">
&MO</span></p>
<p class="MsoNormal"><span lang="EN-US">
EIGENVALUES</span></p>
<p class="MsoNormal"><span lang="EN-US">
OCCUPATION_NUMBERS</span></p>
<p class="MsoNormal"><span lang="EN-US">
&EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
QS_SCF 0</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END EACH</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END MO</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END PRINT</span></p>
<p class="MsoNormal"><span lang="EN-US">
&QS</span></p>
<p class="MsoNormal"><span lang="EN-US">
EPS_DEFAULT 1.0E-10</span></p>
<p class="MsoNormal"><span lang="EN-US">
EPS_GVG 1.0E-5</span></p>
<p class="MsoNormal"><span lang="EN-US">
EPS_PGF_ORB 1.0E-5</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END QS</span></p>
<p class="MsoNormal"><span lang="EN-US">
&SCF</span></p>
<p class="MsoNormal"><span lang="EN-US">
#CHOLESKY INVERSE</span></p>
<p class="MsoNormal"><span lang="EN-US">
MAX_SCF 200</span></p>
<p class="MsoNormal"><span lang="EN-US">
ADDED_MOS 200</span></p>
<p class="MsoNormal"><span lang="EN-US">
SCF_GUESS atomic</span></p>
<p class="MsoNormal"><span lang="EN-US">
EPS_SCF 1.00E-05</span></p>
<p class="MsoNormal"><span lang="EN-US">
&SMEAR ON</span></p>
<p class="MsoNormal"><span lang="EN-US">
METHOD FERMI_DIRAC</span></p>
<p class="MsoNormal"><span lang="EN-US">
ELECTRONIC_TEMPERATURE 2413</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END SMEAR</span></p>
<p class="MsoNormal"><span lang="EN-US">#
&DIAGONALIZATION</span></p>
<p class="MsoNormal"><span lang="EN-US">#
ALGORITHM STANDARD</span></p>
<p class="MsoNormal"><span lang="EN-US">#
&END DIAGONALIZATION</span></p>
<p class="MsoNormal"><span lang="EN-US">
&MIXING</span></p>
<p class="MsoNormal"><span lang="EN-US">
METHOD BROYDEN_MIXING</span></p>
<p class="MsoNormal"><span lang="EN-US">
ALPHA 0.4</span></p>
<p class="MsoNormal"><span lang="EN-US">
BETA 0.5</span></p>
<p class="MsoNormal"><span lang="EN-US">
NBROYDEN 18</span></p>
<p class="MsoNormal"><span lang="EN-US">#
METHOD PULAY_MIXING</span></p>
<p class="MsoNormal"><span lang="EN-US">#
ALPHA 0.4</span></p>
<p class="MsoNormal"><span lang="EN-US">#
BETA 0.5</span></p>
<p class="MsoNormal"><span lang="EN-US">#
NPULAY 8</span></p>
<p class="MsoNormal"><span lang="EN-US">#
PULAY_ALPHA 0.0</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END MIXING</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END SCF</span></p>
<p class="MsoNormal"><span lang="EN-US">
&XC</span></p>
<p class="MsoNormal"><span lang="EN-US">
&XC_FUNCTIONAL PBE</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END XC_FUNCTIONAL</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END XC</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END DFT</span></p>
<p class="MsoNormal"><span lang="EN-US">
&SUBSYS</span></p>
<p class="MsoNormal"><span lang="EN-US">
&KIND O </span></p>
<p class="MsoNormal"><span lang="EN-US">
BASIS_SET DZVP-GTH-PBE <wbr> </span></p>
<p class="MsoNormal"><span lang="EN-US">
POTENTIAL GTH-PBE-q6 <wbr> <wbr>
</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END <wbr>
</span></p>
<p class="MsoNormal"><span lang="EN-US">
&CELL</span></p>
<p class="MsoNormal"><span lang="EN-US">
ABC 8.30995 8.30995 8.30995</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END CELL</span></p>
<p class="MsoNormal"><span lang="EN-US">
&COORD</span></p>
<p class="MsoNormal"><span lang="EN-US">
SCALED</span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.20905
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.20905
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.20905
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.54238
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.54238
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.54238
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.87571
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.87571
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.20905 0.87571
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.20905
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.20905
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.20905
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.54238
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.54238
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.54238
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.87571
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US"> O 0.54238
0.87571 0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.54238 0.87571
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.20905
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.20905
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.20905
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.54238
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.54238
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.54238
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.87571
0.20905 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.87571
0.54238 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.87571 0.87571
0.87571 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.12429
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.12429
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.12429
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.45762
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.45762
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.45762
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.79095
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.79095
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.12429 0.79095
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.12429
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.12429
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.12429
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.45762
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.45762
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.45762
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.79095
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.79095
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.45762 0.79095
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.12429
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US"> O 0.79095
0.12429 0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.12429
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.45762
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.45762
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.45762
0.79095 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.79095
0.12429 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.79095
0.45762 </span></p>
<p class="MsoNormal"><span lang="EN-US">
O 0.79095 0.79095
0.79095</span></p>
<p class="MsoNormal"><span lang="EN-US">
&END COORD <wbr> </span></p>
<p class="MsoNormal"><span lang="EN-US">
&END SUBSYS <wbr> </span></p>
<p class="MsoNormal"><span lang="EN-US">&END FORCE_EVAL </span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal">Could you give me some advice？</p><p class="MsoNormal">Best regards,</p><p class="MsoNormal">ZJ.</p><p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p></div>