On Wed, 2014-04-30 at 11:41 +0200, Pietro Bonfa' wrote: > So this looks like a bug in the 5.1rc1 version. I'll try to figure out > why this happens with the help of diffs files.
this is not going to be simple, because I made extensive changes to the implementation of DFT+U in order to speed it up. There is no test for the DFT+U case with noncolinear magnetization, so problems may go unnoticed for a long time (thank you for noticing it). If you are willing to dig into the code: the problem apparently arises after rev. 10181, http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=% 2F&view=rev&revision=10181 Paolo > Thanks for your help, > kind regards, > Pietro Bonfa' > > > On 04/30/2014 11:00 AM, Alex Smogunov wrote: > > 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 > > <mailto: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> > > > <mailto: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> > > <mailto: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 <mailto: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 <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 > > > > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
