<div dir="ltr">Hello Juerg,<div>Thank you for your reply. Actually constant volume calculation with coulomb cutoff is working good. I kept everything same and only changed in MD section where I introduced the BAROSTAT with NOSE-HOOVER thermostat and of course MD ensemble is constant pressure.</div><div><br></div><div>Is there any other sections which have direct influence in decrease in volume? SE part is working for NVT calculation, I believe it should work for NPT too. Please correct me if I am wrong.</div><div><br></div><div>Thank you.</div><div><br></div><div>Bharat<br><br>On Tuesday, October 14, 2014 3:13:47 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>Unfortunately, this is an untested feature (NPT with NDDO).
<br>Even simple periodic calculations need a lot of care and
<br>consideration when using NDDO methods. This is due to the
<br>form of the electronic term in the NDDO method (Coulomb long range
<br>and Exchange).
<br>
<br>regards
<br>
<br>Juerg 
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<br>From: bharat 
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<br>Date: 10/13/2014 07:45PM
<br>Subject: [CP2K:5738] Rapid decrease in volume during constant pressure calculation
<br>
<br>Hello, 
<br>I am trying to do semiempirical constant pressure molecular dynamics simulation of water. I started with the correct volume of the water but volume decreases with each MD steps. Any suggestions where I have to pay more attention? I play with different external pressure but nothing works.
<br>
<br>Thank you.
<br>
<br>Bharat  
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