Greetings, I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the total number of steps to 2000 in the $control Namelist. However the calculation wont stop after reaching the nstep limit. Can anyone please provide a reason for that? any help is greatly appreciated. a copy of the input and the summary of steps are attached. I'm using PWSCF v.5.2.0.
P.S. I had to restart the run three times to continue from the interrupted previous runs. -- *Hooman Yaghoobnejad* *Ph.D. Department of Chemistry* *Missouri University of Science and Technology* *Rolla, MO 65401* *USA*
Entering Dynamics: iteration = 1
time = 0.0010 pico-seconds
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Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
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Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
--
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
--
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
--
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
--
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
--
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
--
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
--
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
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Entering Dynamics: iteration = 1985
time = 1.9206 pico-seconds
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Entering Dynamics: iteration = 1986
time = 1.9216 pico-seconds
--
Entering Dynamics: iteration = 1987
time = 1.9225 pico-seconds
--
Entering Dynamics: iteration = 1988
time = 1.9235 pico-seconds
--
Entering Dynamics: iteration = 1989
time = 1.9245 pico-seconds
--
Entering Dynamics: iteration = 1990
time = 1.9254 pico-seconds
--
Entering Dynamics: iteration = 1991
time = 1.9264 pico-seconds
--
Entering Dynamics: iteration = 1992
time = 1.9274 pico-seconds
--
Entering Dynamics: iteration = 1993
time = 1.9283 pico-seconds
--
Entering Dynamics: iteration = 1994
time = 1.9293 pico-seconds
--
Entering Dynamics: iteration = 1995
time = 1.9303 pico-seconds
--
Entering Dynamics: iteration = 1996
time = 1.9312 pico-seconds
--
Entering Dynamics: iteration = 1997
time = 1.9322 pico-seconds
--
Entering Dynamics: iteration = 1998
time = 1.9332 pico-seconds
--
Entering Dynamics: iteration = 1999
time = 1.9341 pico-seconds
--
Entering Dynamics: iteration = 2000
time = 1.9351 pico-seconds
--
Entering Dynamics: iteration = 2001
time = 1.9361 pico-seconds
--
Entering Dynamics: iteration = 2002
time = 1.9370 pico-seconds
--
Entering Dynamics: iteration = 2003
time = 1.9380 pico-seconds
--
Entering Dynamics: iteration = 2004
time = 1.9390 pico-seconds
--
Entering Dynamics: iteration = 2005
time = 1.9399 pico-seconds
--
Entering Dynamics: iteration = 2006
time = 1.9409 pico-seconds
--
Entering Dynamics: iteration = 2007
time = 1.9419 pico-seconds
--
Entering Dynamics: iteration = 2008
time = 1.9428 pico-seconds
--
Entering Dynamics: iteration = 2009
time = 1.9438 pico-seconds
--
Entering Dynamics: iteration = 2010
time = 1.9448 pico-seconds
--
Entering Dynamics: iteration = 2011
time = 1.9458 pico-seconds
--
Entering Dynamics: iteration = 2012
time = 1.9467 pico-seconds
--
Entering Dynamics: iteration = 2013
time = 1.9477 pico-seconds
--
Entering Dynamics: iteration = 2014
time = 1.9487 pico-seconds
--
Entering Dynamics: iteration = 2015
time = 1.9496 pico-seconds
--
Entering Dynamics: iteration = 2016
time = 1.9506 pico-seconds
--
Entering Dynamics: iteration = 2017
time = 1.9516 pico-seconds
--
Entering Dynamics: iteration = 2018
time = 1.9525 pico-seconds
--
Entering Dynamics: iteration = 2019
time = 1.9535 pico-seconds
--
Entering Dynamics: iteration = 2020
time = 1.9545 pico-seconds
--
Entering Dynamics: iteration = 2021
time = 1.9554 pico-seconds
--
Entering Dynamics: iteration = 2022
time = 1.9564 pico-seconds
--
Entering Dynamics: iteration = 2023
time = 1.9574 pico-seconds
--
Entering Dynamics: iteration = 2024
time = 1.9583 pico-seconds
--
Entering Dynamics: iteration = 2025
time = 1.9593 pico-seconds
Li5Fe2PO4F8.pw.in
Description: Binary data
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