[Pw_forum] NEB Calculation with Ti and Graphene

[Ettore Baldini Neto]

Dear Eyvaz,

Thanks for the answer. Although, I could not find the similar topic in the forum archives. Maybe I'm not searching well.
The system relaxed very well. Reading the tutorial I thought it could be the pseudopotential but since the structure is fine I do not think so.

Cheers,

Ettore


***************************************************************************
Dr. Ettore Baldini-Neto
Researcher. Wernher von Braun Center for Advanced Research,
Campinas, Brazil
****************************************************************************


 
On Dec 17, 2010, at 8:50 PM, Eyvaz Isaev wrote:

> Dear Ettore,
> 
> 
> The best hints are 
> 
> 1) Searching the forum archive, as the same question was submitted just  few 
> days ago.
> 2) Read User's Guide, page 54 (for QE 4.2)
> 
> Hope this will help you to find the answer to fix your problem.
> 
> Bests,
> Eyvaz.
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev, 
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
> Sweden 
> 
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
> Russia, 
> 
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> 
> 
> 
> ----- Original Message ----
> From: Ettore Baldini Neto <neto.baldini at gmail.com>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Fri, December 17, 2010 11:15:58 PM
> Subject: [Pw_forum] NEB Calculation with Ti and Graphene
> 
> Dear users,
> 
> I'm playing with a NEB calculation involving one Ti atom in a graphene 
> monolayer.
> The calculation crashes due to diagonalization problems according to the message 
> below.
> *******************************************
>   task #         8
>     from cdiaghg : error #       434
>     diagonalization (ZHEGV*) failed
> ********************************************
> 
> In what follows I copied my input file (without the atomic positions in order to 
> make it small for the readers)
> Any hint? Am I doing something very wrong? 
> I'm not using for now polarization for Ti for now in order to make things 
> simpler. I'm planning to include it soon.
> Also, I'm using a large ecut but I figured out that for graphene and for this 
> pseudo 35-40Ry might work fine.
> 
> title = 'Graphene mono layer'
>   calculation =   "neb"   ,
>   restart_mode = 'from_scratch' ,
>   outdir='/home/usuarios/baldini/espresso-4.2.1/tmp/' ,
>   pseudo_dir = '/home/usuarios/baldini/espresso-4.2.1/pseudo' ,
>               etot_conv_thr = 1.0E-3  ,
>               forc_conv_thr = 1.0D-4 ,
>               nstep=10,
>               prefix='1MLG_Ti_NEB',
> /
> &SYSTEM
>                       ibrav = 0.,
>                       ntyp = 2 ,
>                       nat = 33 ,
>                       ecutwfc = 50.0 ,
>                       ecutrho = 400.0,
>                       occupations = 'smearing' ,
>                       degauss = 0.02,
>                       smearing = 'mv' ,
> /
> &ELECTRONS
>             conv_thr  =  1.0d-7  ,
>             mixing_beta = 0.4 ,
> /
> &IONS
>  num_of_images     = 4,
>  opt_scheme        = "broyden",
>  path_thr          = 0.03D0,
> /
> ATOMIC_SPECIES
> C   12.0107   C.pbe-van_ak.UPF
> Ti  47.8670   Ti.pbe-sp-van_ak.UPF
> CELL_PARAMETERS
> 16.12131954   9.383047808   0.0000000
> 0.00000000  18.658162370   0.0000000
> 0.0000000    0.000000000  56.6893424
> ATOMIC_POSITIONS  angstrom 
> first_image
> ...
> last image
> .......
> K_POINTS {automatic} 
> 6.0 6.0 1.0 1.0 1.0 1.0
> 
> 
> Thanks a lot and best regards
> 
> ************************************************************************
> Dr. Ettore Baldini-Neto,
> Researcher at Wernher von Braun Center of Advanced Research 
> Campinas, Brazil
> ***********************************************************************
> 
> 
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