[Pw_forum] Problem with LDA+U in rutile optimization

[Franco Bonafé]

Thank you all for your answers! I'm sure I just need an update to a more
recent version like the 5.0.2.
Best regards.
Franco.

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 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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>



-- 
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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