[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

[Stefano de Gironcoli]

Are you close to solution ? 
Does that comment seams to apply to your case ? You are the only one that can tell this.

stefano 
(sent from my phone)

> On 14 Sep 2017, at 19:52, Madhurya Chandel <madhurya.svnit at gmail.com> wrote:
> 
> Respected user/admin, 
> 
> After running one input file for 8 days I have received on error
> Error in routine bfgs (1):
>      dE0s is positive which should never happen.
> Regarding this, on Forum someone has answered  that 
> 
> "This kind of errors invariably happens when you are very close to the minimum and you have some numerical noise on forces. It is useless in my opinion to insist: your system is sufficiently relaxed".
> Is there any solution or have to continue with the above mention statement only?
> I have tried twice with same input file but getting same error. 
> The input file is 
> &CONTROL
>                        title = CuF ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .false. ,
>                       outdir = '/home/f2013877/QE/Madhurya/' ,
>                       wfcdir = '/home/f2013877/QE/Madhurya/' ,
>                   pseudo_dir = '/home/f2013877/QE/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/' ,
>                       prefix = 'pwscf' ,
>                    verbosity = 'low' ,
>                        nstep = 500 ,
>  /
>  &SYSTEM
>                        ibrav = 2,
>                    celldm(1) = 15.8170076626d0,
>                          nat = 3,
>                         ntyp = 3,
>                      ecutwfc = 50 ,
>                      ecutrho = 500 ,
>                         nbnd = 100,
>                    input_dft = pbe ,
>                  occupations = 'smearing' ,
>                      degauss = 0.005d0 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 2 ,
>    starting_magnetization(1) = 0.1,
>    starting_magnetization(2) = 0.5,
>                     vdw_corr = 'grimme-d2' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 800,
>            scf_must_converge = .false. ,
>                     conv_thr = 1d-06 ,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.07d0 ,
>              diagonalization = 'cg' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>  /
>  &CELL
>                cell_dynamics = 'bfgs' ,
>                  cell_factor = 1.2D0 ,
>  /
> ATOMIC_SPECIES
>    Cu   63.54600  Cu.pbe-dn-rrkjus_psl.1.0.0.UPF 
>    Fe   55.84500  Fe.pbe-n-rrkjus_psl.1.0.0.UPF 
>     O   15.99940  O.pbe-nl-rrkjus_psl.1.0.0.UPF 
> ATOMIC_POSITIONS crystal 
>    Cu      0.000000000    0.000000000    0.000000000    
>    Fe      0.625000000    0.625000000    0.625000000    
>     O      0.387000000    0.387000000    0.387000000    
> K_POINTS automatic 
>   8 8 8   0 0 0 
> 
> waiting for the reply. 
> Thanking you
> 
> With regards 
> Madhurya Chandel
> Research Scholar 
> Department of Chemistry 
> BITS PILANI, GOA campus
> +91-7507546773
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