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

[Madhurya Chandel]

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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