I couldn't reproduce your problem (nor could I converge the scf, even after 500 steps)
Paolo On Fri, 2015-01-09 at 09:44 +0530, Pallavi Bothra wrote: > Dear all, > > One more information is that the attached input file is > running fine in the same system with 5.0.2 version but as you can see > the calculation is very insufficient and if I try to modify little bit > (improving the calculation), I end up with very similar "collective > error". > > > > Thanking you > > > Regards > > Pallavi > > > > On Thu, Jan 8, 2015 at 11:01 PM, Pallavi Bothra > <[email protected]> wrote: > Dear all, > > The number of atoms is 28, not 24. > > On Thu, Jan 8, 2015 at 10:58 PM, Pallavi Bothra > <[email protected]> wrote: > Dear all, > > One more thing, I am even trying with 4 > layers slab (contains 24 atoms) instead of previous 8 > layered one (contains 56 atoms) and also have > considered all the available pseudopotentials but > nothing helps. > > Input file for 4 layers is attached. > > Please if someone has any clue, help. > > > Regards > > Pallavi > > > On Thu, Jan 8, 2015 at 10:40 PM, Pallavi Bothra > <[email protected]> wrote: > Dear all, > > I got the similar problem posted > in forum previously also > > (http://qe-forge.org/pipermail/pw_forum/2014-September/105267.html). > > But I did not find any clue from this. > > > Thanks a lot > > > Regards > > Pallavi > > > On Thu, Jan 8, 2015 at 8:27 PM, Pallavi Bothra > <[email protected]> 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 > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
