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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 -------------- next part -------------- A non-text attachment was scrubbed... Name: errorinfo Type: application/octet-stream Size: 632 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140627/1b3b9249/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pwscfrxf.rx.in Type: application/octet-stream Size: 1104 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140627/1b3b9249/attachment-0001.obj