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 =============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130311/4666820c/attachment.html
