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
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