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Hi,

I hope you can help me with this; I'm trying to relax fcc bulk copper and VASP exits without error messages long before EDIFFG is reached. In the same calculation, "num prob" appears in stdout (but not in OSZICAR).

My k-point mesh is fairly dense (24x24x24 Monkhorst-Pack grid), but since the cell is highly symmetric, I figured that should work...



Here is my INCAR:



SYSTEM = PBE_Cu_bulk_1x1x1

ENCUT = 500.0
ENAUG = 605.4

ISTART = 2
ICHARG = 2
NWRITE = 1

PREC = High
EDIFF = 1.0E-8
EDIFFG = 1.0E-8
LREAL = .FALSE.

POTIM = 0.10
IBRION = 2
ISIF = 3
NSW = 100
NELM = 999
KBLOCK = 10

GGA = PE
ALGO = Fast
ISMEAR = -1
SIGMA = 0.05
NBANDS = 24



And this is the last loop as printed in stdout:



N E dE d eps ncg rms rms(c)
DAV: 1 -.372290172339E+01 -.37229E+01 -.54930E-03 81128 .670E-01 .188E-01
RMM: 2 -.372250455026E+01 .39717E-03 -.32670E-04 62400 .127E-01 .684E-02
RMM: 3 -.372232066421E+01 .18389E-03 -.50173E-05 62400 .473E-02 .312E-02
RMM: 4 -.372229958252E+01 .21082E-04 -.29370E-06 62400 .132E-02 .114E-03
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 5 -.372229954866E+01 .33862E-07 -.38573E-08 62241 .149E-03 .131E-03
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 6 -.372229927032E+01 .27834E-06 -.42248E-09 62130 .518E-04 .101E-04
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 7 -.372229929326E+01 -.22937E-07 -.49351E-11 51597 .500E-05 .171E-05
num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob num prob RMM: 8 -.372229930196E+01 -.87080E-08 -.12222E-11 47660 .290E-05
13 F= -.37222993E+01 E0= -.37209793E+01 d E =-.336869E+01
curvature: -.88 expect dE= -.194E-10 dE for cont linesearch -.194E-10
trial: gam= -.00004 g(F)= .555E-63 g(S)= .220E-10 ort = .493E-06 (trialstep = .175E+02)
search vector abs. value= .100E-09
reached required accuracy - stopping structural energy minimisation
writing wavefunctions



It says here that the stopping criterion was reached, but in other calculations the dE value in the line

13 F= -.37222993E+01 E0= -.37209793E+01 d E =-.336869E+01

also went down to EDIFFG which seemed to make sense since it denotes the difference in energy between two steps. Or is that a misunderstanding on my part?



What could have gone wrong here?

<span class='smallblacktext'>[ Edited ]</span>

Hi,

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