[Pw_forum] Error: bfgs history already reset at previous step

[vega lew]

Dear friend,

It might be a bug for QE 4.0.3. I recalculated it in QE 4.1.2. The 
convergence is much better.
thank you for reading
best
vega
On 1/7/2010 13:26, mohnish pandey wrote:
> Dear Vega,
>                    Try reducing "trust_radius_min". I faced the same 
> problem once and I did the same thing and it worked.  Normally this 
> happens near the convergence...
> HAPPY COMPUTING,
> MOHNISH,
>
> On Wed, Jan 6, 2010 at 9:11 AM, vega lew <quantumdft at gmail.com 
> <mailto:quantumdft at gmail.com>> wrote:
>
>     Dear all,
>     I used to calculate the structure and the energy of  Pt dimers
>     (two Pt atoms) in a large supercell. I have tested various
>     structure in triplet, which is most stable state for single Pt atom.
>     But the code report errors after a few bfgs steps like this:
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>          task #         0
>          from bfgs : error #         1
>          bfgs history already reset at previous step
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     I wondering how to deal with this situation.
>     my input files is shown as follows,
>     &CONTROL
>                      calculation = 'relax' ,
>                     restart_mode = 'from_scratch' ,
>                           outdir = '/tmp/' ,
>                           wfcdir = '/tmp/' ,
>                       pseudo_dir = '/home/vega/espresso/pseudo/' ,
>                          disk_io = 'none' ,
>                            nstep = 1000 ,
>      /
>     &SYSTEM
>                            ibrav = 8,
>                        celldm(1) =24.8624,
>                        celldm(2) = 0.8520,
>                        celldm(3) = 1.6964,
>                              nat = 2,
>                             ntyp = 1,
>                            nosym = .true. ,
>                        ecutwfc   =   30,
>                        ecutrho   =  300,
>                      occupations = 'smearing',
>                          degauss = 0.007,
>                             nspin = 2,
>                        multiplicity = 3,
>      /
>     &ELECTRONS
>                      mixing_mode ='local-TF',
>                      mixing_beta = 0.4,
>
>      /
>     &IONS
>                     ion_dynamics = 'bfgs' ,
>      /
>     ATOMIC_SPECIES
>         Pt  195.08     Pt.pw91-n-van.UPF
>     ATOMIC_POSITIONS crystal
>     Pt       0.540794031   0.322983976   0.495002098
>     Pt       0.500777594   0.548429786   0.493029885
>     K_POINTS gamma
>     the input parameters might not very suitable for the calculation
>     of Pt dimers itself. But the parameters should be consistent with
>     the previous calculation, which is composed of two Pt atoms on
>     certain surface slab model.
>     So could any one give me some suggestions?
>     Thank you for reading
>     vega
>
>     -- 
>     ==================================================================================
>     Vega Lew ( weijia liu)
>     Graduate student
>     State Key Laboratory of Materials-oriented Chemical Engineering
>     College of Chemistry and Chemical Engineering
>     Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>     ******************************************************************************************************************
>     Email: vegalew at gmail.com <mailto:vegalew at gmail.com>
>     Office: Room A705, Technical Innovation Building, Xinmofan Road
>     5#, Nanjing, Jiangsu, China
>     ******************************************************************************************************************
>
>
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>
>
>
> -- 
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
>
>
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