[QE-users] Query reg. restart pw.x

[Pietro Delugas]

Dear Arkadeep Marik

If you just copied the configuration and started from scratch a new 
relaxation everything should work fine as it worked for the firts run. 
It is difficult to say what it went wrong without seeing the new input, 
might be some error in giving in input the new configuration or it just  
could  be that you left in the input some path ( like pseudo_dir for 
example ) that is still pointing to the directory of the old run, or one 
of many trifles like this.

kind regards - Pietro


On 19/08/2018 19:49, Arkadeep Marik wrote:
> I am very much new to Quantum Esspresso. I submitted a vc-relax job in 
> pw.x. Unfortunately It stopped after 50 steps ( which I should have 
> changed before submission). Now I wanted to restarted the job by 
> copying only the last available coordinates and cell parameters to a 
> new input file in  a new folder. All the wavefunction related commands 
> or flags are at default values. After submitting the job within a 
> minute it stops. Somehow I figured out that the problem may be related 
> to accessing the previous wavefunction files. So I copied all the 
> previous wavefunction and other available files to the new temporary 
> folder. but that also did not work. Can you tell how can I simply 
> restart this vc-relax?
> Tanhk you in advance.
>
> -- 
> Arkadeep Marik
>
>
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