Dear Pietro. I have tried your input with QE 5.0, it works fine for me, try it. The problem could also arrise from diagonalization method though it is strange... Try to set diagonalization = 'cg'. good luck, Alexander
2014-04-29 17:18 GMT+02:00 Pietro Bonfa' <pietro.bonfa at fis.unipr.it>: > Dear Dr. Alexander Smogunov, > > the short digression on the non-linear core corrections was intended to > explain why I need DFT+U to correctly reproduce the insulating and > magnetic ground state of La2CuO4. > > I attached a modified version of example 11 (that I called example12). > I set all the parameters to zero just to check if everything is working > properly. I tried also with realistic values for U and J but I obtained > the same errors. > > Thanks, > kind regards, > Pietro Bonfa' > > > > On 04/29/2014 04:13 PM, Alex Smogunov wrote: > > Dear Pietro. > > It should work, in principle, at least for US PPs ... even though > > I do not understand what is the relation between non-linear core > > corrections and > > the need for DFT+U together with spin-orbit, moreover you set up all the > > parameters > > essentially to zero. Anyway the code should run even in this case. Could > > you provide the complete > > input file, please? > > regards, > > Alexander > > > > > > > > 2014-04-28 10:52 GMT+02:00 Pietro Bonfa' <pietro.bonfa at fis.unipr.it > > <mailto:pietro.bonfa at fis.unipr.it>>: > > > > Dear All, > > > > I would like to compare the total energies of various non-collinear > > magnetic configurations in La2CuO4 (LCO). > > > > I started working with pseudopotentials from the PSLibrary, the GBRV > > library and some home brewed norm conserving Cu pseudos. After a > short > > analysis I realized that the experimentally observed insulating and > > antiferromagnetic ground state is obtained only if I remove > non-linear > > core corrections. This holds true for both my NC pseudos and the Cu > > pseudo from PSL 1.0.0 (I didn't try GBRV). > > > > Nonetheless, since studying the magnetic ground state of LCO without > > using non-linear core corrections does not make much sense to me, I > > tried DFT+U with noncolin and lspinorb flags set to true. > > > > More precisely, I added the following lines to example 11 in the > > QE-5.1rc1 release > > > > lda_plus_u=.true. > > lda_plus_u_kind=1 > > Hubbard_U(1)=1.d-10 > > Hubbard_J(1,1)=1.d-10 > > Hubbard_J(2,1)=0.0 > > > > Depending on the pseudopotential type (PAW, US or NC) I get errors > like: > > > > from cdiaghg : error # 19 > > eigenvectors failed to converge > > or > > from cdiaghg : error # 109 > > S matrix not positive definite > > > > So my question is: is lda+u and non-collinear magnetism still not > > implemented, is this a bug or me doing something utterly wrong? > > > > Thanks, > > kind regards, > > Pietro Bonfa' > > > > -- > > Pietro Bonfa' - PhD student > > Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" > > Viale delle Scienze 7A > > 43124 Parma - Italy > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Pietro Bonfa' - PhD student > Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" > Viale delle Scienze 7A > 43124 Parma - Italy > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/0f030a06/attachment.html
