<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div>dear, <br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">doing born openheimer molecular dynamics, in the job i modify the temperature but everytime i have the same output with <br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div>================================<div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">kinetic energy (Ekin) = 0.00000000 Ry<br> temperature
= NaN K<br> Ekin + Etot (const) = -517.89584213 Ry<br> Ions kinetic stress = 0.00 (kbar)<br> 0.00 0.00 0.00<br> 0.00 0.00
0.00<br> 0.00 0.00 0.00</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">.....</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">......</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=<br></div><div
style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">=================================</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">this is part of my input file :</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">=================================</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;">&control<br> calculation= 'md',<br> prefix='*',<br> iprint = 10,<br> etot_conv_thr = 1d-5, forc_conv_thr = 1d-4,<br>
dt=5.0,<br> nstep=1000,<br> restart_mode = 'from_scratch',<br> tstress = .true., tprnfor = .true.,<br> pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR'<br>/<br>&system<br> ibrav =2, celldm(1)=5.631,<br> nat =4, ntyp =3, ecutwfc =60,<br>/<br>&electrons<br> mixing_mode = 'plain' , mixing_beta = 0.7,<br> diagonalization = 'david' , conv_thr = 1.0d-5,<br> electron_maxstep=1000,<br>/<br>&ions<br> ion_dynamics='verlet',<br>
ion_temperature='rescale-v', nraise=1.0,<br> tempw=350.D0, (300.D0 , 320.D0 ....) <br>ATOMIC_POSITIONS {alat}<br> atm1 0.00000000 0.00000000 0.00000000 0 0 0<br> atm2 0.50000000 0.50000000 0.50000000 0 0 0<br> atm3 0.25000000 0.25000000 0.25000000 0 0 0<br> atm4 0.75000000 0.75000000 0.75000000 0 0 0<br>K_POINTS {automatic}<br> 6 6 6 1 1 1<br>==========================================</div><pre>Anyone has the same problem?</pre><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color:
transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: garamond,new york,times,serif; background-color: transparent; font-style: normal;"><br></div></div></body></html>