[Pw_forum] pwscf 5.1 IO open error

[Yi Wang]

(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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