[Pw_forum] Problem with LDA+U in rutile optimization

[Abdeslam HOUARI]

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 Bonafé <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 Bonafé
>
>  &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. Bonafé
> *BSc Chemistry Student/Scholar*
> *Department of Physical Chemistry*
> *National University of Córdoba*
> *Argentina*
> *
> *
> *+57 9 0351 15 5472791*
> *fbonafe at fcq.unc.edu.ar*
>
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>



-- 
==============================================
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@univ-bejaia.dz>&
habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr>
https://sites.google.com/site/houariabdeslam/homepage
===============================================
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