[Pw_forum] DFT+U error

[Giuseppe Mattioli]

Dear Pallavi
Maybe it is a stupid question, but does the Co3O4 DFT+U calculation go on in the right way without the dipole stuff? And does the dipole calculation 
make the same without the +U? I've no suggestion, but the answers may be useful to track down possible errors...
HTH
Giuseppe

On Thursday, January 08, 2015 08:27:52 PM Pallavi Bothra wrote:
> Dear all,
>               I am trying to run DFT+U calculation on Co3O4 using 5.0.2
> version (Input and out files are attached).
> I tried with different machines, different processors (16, 32, 64, 128),
> but the error is quite consistent. One more thing which I did not mention
> in my last mail, the job ran for 44 iterations finely (so I guess there is
> no error in input file). Please see the output file.
> Even I tried with 4.3.2 version but no luck.
> I will be really grateful if someone tells me whether this is compilation
> error or anything else.
> 
> Thanks in advance
> 
> Regards
> Pallavi

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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