[Pw_forum] Run using a relaxed structure as initial one NOT converge in fir st few ionic steps.
stefano de gironcoli
degironc at sissa.it
Tue Dec 20 10:34:17 CET 2016
dear Tsung-Lung Li,
Your expectations are correct.
If this is what you experience you probably are not doing what you think
you are doing but it is difficult to make any suggestion without further
On 20/12/2016 10:26, quantum wrote:
> Dear QE Friends:
> I did a "relax" calculation with PW (version 5.3.0)
> and obtained the relaxed atomic positions.
> Then, I took the atomic positions
> in the last "ATOMIC_POSITIONS (crystal)"
> section of the output file to replace the
> atomic positions in the original input file
> without changing any other things except new
> prefix and outdir.
> The atoms in the relaxed structure should
> all satisfy etot_conv_thr and forc_conv_thr
> thresholds. With this in mind, I started
> the new run.
> I expected the run to
> converge after the first or two ionic steps.
> But it did not stop, and continued running
> for many ionic steps without convergence.
> Is my expectation correct? or it is a problem
> of QE?
> Tsung-Lung Li
> Tsung-Lung Li, Ph. D.
> Department of Applied Physics
> National Chia-Yi University
> 300 Hsueh-Fu Road, Chiayi 60004, Taiwan
> Phone: 886-5-2717904. FAX: 886-5-2717909.
> E-mail:quantum at mail.ncyu.edu.tw
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