[Pw_forum] pwscf 5.1 IO open error

[Paolo Giannozzi]

It is actually a bug, during the check for the unlikely 
but not impossible case of a structural optimization 
where the magnetization is lost during the process, 
leading to a final nonmagnetic ground state, in a
system whose final configuration is instead magnetic.
 
Workaround: restart from the final configuration, allowing
an initial spin polarization. Removing the call to "wfcinit" 
in move_ions.f90 should also work, but I didn't test it.

Paolo

On Fri, 2014-06-27 at 13:49 +0800, Yi Wang wrote:
> (I sent this mail previously, but wrongly used an unsubscribed mail  
> address. Please ignore this if it is duplicated. Thank you for  
> understanding.)
> 
> Hi dear developers,
> 
> When I use the 5.1 version, I may found a possible bug during vc-relax. I  
> didn't see related threads in the listing, so I'm reporting it here.
> I'm using the pwscf version 5.1. For the attached input file  
> 'pwscfrxf.rx.in', pw.x will fail at the final scf checking during  
> vc-relax, error information is copied into 'errorinfo' file. The same  
> input works fine for version 5.0.3. It appears the version 5.1 pw.x trys  
> to open a file handler whose unit is already used/opened. Sorry I don't  
> have the ability to further debug which file it trys to open again, I  
> don't how to debug mpi codes with -g compile option.
> The error seems can be reproduced when there is no magnetization but  
> nspin=2, however for magnetic systems--e.g. ferromagnetic alpha-Fe, the  
> input runs fine. In my input the nspin is turned to 2 because it is  
> automatically generated as one of a series of inputs for exploration in  
> Fe-Cu alloys.
> 
> 
> --
> Yi Wang
> Ph.D candidate at Nanjing University of Science and Technology
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