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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