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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi,
<div> We cannot control the temperature when I use the "nose" thermostat (fnosep has been decreased to 10) to simulate dehydrogenation in my system as the details below. The temperature in the simulation appears a very large fluctuation from 100K to 1200K
where actually what we set is only 373K.</div>
<div> <span style="font-size: 10pt;">We have performed these steps (following the Quantum Espresso tutorial: Car-Parrinello Molecular Dynamics) (see the input and output files attached).</span></div>
<div><a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_cp.html" target="_blank">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_cp.html</a></div>
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<div>1) optimized the geometry of Mg(BH4)2(NH3)2 using CASTEP</div>
<div>2) found the ground state (AMgB-wav4.evp)</div>
<div>3) randomized atoms positions: all atoms in the unit cell were displaced by 0.01 bohr, 50 steps (AMgB-random.evp)</div>
<div>4) MD: initialized both the electronic and ionic velocities to 0, 5000 steps (AMgB-md1.evp)</div>
<div>5) MD: removed the quench of electronic and ionic velocities, 5000 steps (AMgB-md2.evp)</div>
<div>6) MD: restarted the trajectory with a Nose-Hoover thermostat, 373K, 5000 steps (AMgB-md3.evp, <span style="font-size: 10pt;">AMgB-md3.in</span><span style="font-size: 10pt;">)</span></div>
<div><span style="font-size: 10pt;"><br>
</span></div>
<div><span style="font-size: 10pt;">So could you please help to give us some advises? Where is our problem?</span></div>
<div><span style="font-size: 10pt;">Thank you very much!</span></div>
<div><span style="font-size: 10pt;">Best wishes</span></div>
<div><span style="font-size: 10pt;">KUN</span></div>
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