[Pw_forum] Honeycomb structure

[Tone Kokalj]

> On 04/06/05 18:41:08, Aritz Leonardo wrote:
>> I have ran my own input with pw.x and when I try to visualize the
>> output by typing: "xcrysden --pwo output" I get an error message in
>> all the displays of the coordinates. It comes from the script
>> pwo2xsf.sh .
>>
>>    child process exited abnormally
>>
>>
>> ************************************************************************
>>    ERROR: OPTIMIZED coordinates does not exists
>>
>>
>> ************************************************************************
>
> That happened to me too. Try select "initial coordinates" instead of
> "optimized coordinates".


Let me comment a bit on this:

there are four different types of extraction from the PWscf output:

- initial structure: the one reported from the input at the beginning of
the output file (for the SCF calculation one should select this option)

- latest structure: the latest structure in the output file; if the latest
structure is the optimized structure, then this one is extracted. For an
SCF calculation only initial structure is reported and the "latest
structure" extraction extracts noting in this case

- optimized structure: extracts the optimized structure, if it is not
present it extracts nothing

- all structures as animation (I guess this is self explanatory)

Regards, Tone