Dear Franco The lda_plus_u_kind keyword was not used in the 4.3.2 version. Anyway, I suggest you to use the 5.0.2 version, which is quite stable. HTH
Giuseppe On Monday 11 March 2013 13:04:45 Franco Bonaf? wrote: > 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
