Dear Sir, Thank you so much for your reply. As per the output file the molecule is converged and other details are also there but how can I check whether that statement is correct or not in my case?
With regards Madhurya BITS Pilani Goa campsu On Thu, Sep 14, 2017 at 11:38 PM, Stefano de Gironcoli <degir...@sissa.it> wrote: > 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.sv...@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* > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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