[Pw_forum] pwscf 5.1 IO open error

[Yi Wang]

Dear Prof. Paolo Giannozzi,

Thank you for the quick reply. The workaround of setting initial spin  
polarization works.
It seems if we let the code self consistently to get the result that  
BCC-Cu is nonmagnetic with a non zero starting_magnetization at the very  
beginning, the final scf check will runs fine. Well, we set the starting  
value as zero just want to save some time, because at least for the  
potential(from GBRV, I forgot to tell last time) we are using now, in  
different configurations containing Fe and Cu atoms, different value of  
starting_magnetization for Cu always leads to the same energy and  
magnetization value as the ones when starting_magnetization=0 for Cu.  
Seems the current code favors more to find this by itself ;)


-- 
Yi Wang
Ph.D candidate at Nanjing University of Science and Technology


On Sun, 29 Jun 2014 17:03:07 +0800, Paolo Giannozzi  
<paolo.giannozzi at uniud.it> wrote:

> 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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>
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