RESTART

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lili wang

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Sep 15, 2020, 11:15:15 PM9/15/20
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Dear everyone
I ran AIMD 4000 steps, but I want to run 5000 steps. I added EXT_RESTART to DFT in .inp, but the error is unknown subsection EXT_RESTART of section DFT, can anyone help me?

Lucas Lodeiro

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Sep 16, 2020, 12:25:23 AM9/16/20
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The section for restart is not a subsection of DFT.
You have to put:
&EXT_RESTART
  EXTERNAL_FILE                ######-1.restart
&END EXT_RESTART

out of the force eval section (EXT_RESTART is at the same level of motion, force_eval and global ).

Regards - Lucas Lodeiro

El mié., 16 sept. 2020 a las 0:15, lili wang (<15465...@qq.com>) escribió:
Dear everyone
I ran AIMD 4000 steps, but I want to run 5000 steps. I added EXT_RESTART to DFT in .inp, but the error is unknown subsection EXT_RESTART of section DFT, can anyone help me?

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