or you can take off the option lda_plus_u_kind since it is introduced in the later versions (starting from 5.0 I think). regards, Alex
2013/3/11 Abdeslam HOUARI <abdeslam.houari at gmail.com> > Dear Franco; > I took your input just for a little test (I'm using the 5.0.1 version), > and the only error that I got is about the lack of the ATOMIC_POSITIONS > card! > When I use it (with the same settings lda_plus_u and lda_plus_u_kind) for > a bulk TiO2 rutile structure, the calculation is running perfectly without > any problem !!! So it seems that indeed, there is problem with the 4.3.2 > version and the LDA+U... try to work with later version > > Best regards > > Abdeslam Houari > Dpt Physics > Univ-Bejaia > Algeria > > > 2013/3/11 Franco Bonaf? <francobonafe at gmail.com> > >> Hi >> >> I am trying to optimize a rutile surface using LDA+U. I keep getting the >> same error in the output file: >> >> *from read_namelists : error # 19* >> * reading namelist system * >> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* >> * >> * >> * stopping ...* >> >> I am using Quantum Espresso 4.3.2. If anyone can shed some light on this >> issue, it'd be appreciated. >> I include some of the input file here. >> Thank you all. >> >> Franco Bonaf? >> >> &CONTROL >> calculation = 'relax' , >> restart_mode = 'from_scratch' , >> outdir = '/home/eleiva/scratch/Franco/tmp' , >> pseudo_dir = >> '/home/eleiva/scratch/Franco/espresso/pseudo/' , >> / >> &SYSTEM >> ibrav = 0, >> celldm(1) = 17.336, >> nat = 48, >> ntyp = 2, >> ecutwfc = 28 , >> ecutrho = 130 , >> occupations = 'smearing' , >> degauss = 0.03 , >> lda_plus_u = .true. , >> lda_plus_u_kind = 0 , >> Hubbard_U(2) = 3.5, >> / >> &ELECTRONS >> electron_maxstep = 300, >> conv_thr = 1.0d-8 , >> mixing_mode = 'local-TF' , >> mixing_beta = 0.7 , >> diagonalization = 'david' , >> / >> &IONS >> ion_dynamics = 'bfgs' , >> / >> CELL_PARAMETERS alat >> 1.000000000 0.000000000 0.000000000 >> 0.000000000 1.000000000 0.000000000 >> 0.000000000 0.000000000 1.734030957 >> ATOMIC_SPECIES >> Ti 47.86700 Ti.pz-sp-van_ak.UPF >> O 15.99940 O.pz-van_ak.UPF >> >> -- >> Franco P. Bonaf? >> *BSc Chemistry Student/Scholar* >> *Department of Physical Chemistry* >> *National University of C?rdoba* >> *Argentina* >> * >> * >> *+57 9 0351 15 5472791* >> *fbonafe at fcq.unc.edu.ar* >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ============================================== > Abdesalem HOUARI > > ------------------------------------------------------------------------------------------- > Department of physics, Theoretical Physics Laboratory > University of Bejaia-06000. Algeria. > E-mail: abdeslam.houari at > univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari > at univ-bejaia.dz>& > habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam > at yahoo.fr> > https://sites.google.com/site/houariabdeslam/homepage > =============================================== > > _______________________________________________ > 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/20130311/069770c9/attachment.html
