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 -------------- next part -------------- A non-text attachment was scrubbed... Name: example12.tar.gz Type: application/gzip Size: 1524 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140429/ed7949e3/attachment.bin
