Greetings QE developers and users.
During the past days I was trying to calculate the work function for a
LiNiO2(001) slab by following the steps provided in Al(001) PP Examples
directory. Post-processing Al to get V_bare + V_H potential (plot_num = 11)
follows as expected, but on getting the macroscopic average using
average.x, it fails, returning error:
*%%%%%%%%%%%%%%%%%%*
* Error in routine average (1):*
* nfile is wrong*
* %%%%%%%%%%%%%%%%%%*
Note that I've just changed the pseudo-potential to PAW and the working
directory.
On my own system, doing exactly the same thing wont even pass through the
post-processing step, returning the following error:
* Calling punch_plot, plot_num = 11*
* Writing data to file LNO001.pot*
* Reading data from file LNO001.pot*
* %%%%%%%%%%%%%%%%%%*
* Error in routine chdens (1):*
* nx,ny,nz, required*
* %%%%%%%%%%%%%%%%%%*
I have a few doubts on this:
1) Why does it need at all to generate a plotable file (i.e. filepp), even
though average.x is operating only on the intermediate potential file (i.e.
filplot); is there any reason for having NAMELIST &PLOT used?
2) Any ideas on why I'm getting the nx,ny,nz required on my case, but not
on Al example?
I tried to supply 20,20,240 as nx,ny,nz, but post processing never ends
even after 10 hours with 24 processor cores.
I'm using QE 6.1 on a HPCC, equipped with Xeon E5-2690 v3 compute nodes.
Thanks
Hooman
--
*Hooman Yaghoobnejad*
*PhD, Department of Chemistry*
*Missouri University of Science and Technology*
*Rolla, MO 65409*
*USA*
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