<div dir="ltr">Hi,<div><br></div><div>Thanks for your comments.</div><div><br></div><div>Best,</div><div>Xiaoming<br><br>On Tuesday, January 23, 2018 at 7:10:09 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>there is not much to say without more details.
<br>In general, use more robust convergence methods.
<br>Especially for the first time when starting from an ATOMIC initial
<br>guess. This would be CG with linesearch in OT, or mixing methods 
<br>with diagonalization.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>From: Xiaoming Wang 
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<br>Date: 01/23/2018 12:35AM
<br>Subject: [CP2K:9897] failed to converge for system with one lattice vector very long
<br>
<br>Hello,
<br>
<br>I found the SCF hard to converge for systems with one lattice vector very long. For example, my system is 15*15*100 (a*b*c) Ang, but still fully periodic. I could manage to get SCF easily converged by reducing the c. However, is there any strategy to get this extreme case work?
<br>
<br>Best,
<br>Xiaoming  
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