<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              Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â </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   Â Â 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">  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â Â </span></p></div>