[Pw_forum] Problem with LDA+U in rutile optimization

[Giuseppe Mattioli]

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 Bonafé 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 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

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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