Dear Prof. Giannozzi, thanks for this very precious information. I'll try and see if I succeed in a reasonable amount of time. I'll eventually report back on the results.
Kind regards, Pietro Bonfa' On 04/30/2014 05:01 PM, Paolo Giannozzi wrote: > 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 >>> >> >> > -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
