UT theoretical chemistry code forum

Dear All,

I am trying to run an NEB calculation for a diffusion process, using the last version of the VTST code. The INCAR file I am using is :


#########################################################

ISTART = 0
ICHARG = 2
ENCUT = 550

SPRING=-5
IMAGES=3
ICHAIN=0
LCLIMB=.TRUE.


PREC = High
ISPIN = 1
ISIF = 2
ISYM = 0

EDIFF = 5e-7
NELM = 250
NELMIN = 5
IALGO = 48


EDIFFG = -0.025711
NSW = 200
POTIM = 0.0052918
IBRION = 1


ISMEAR = 0
SIGMA = 0.11


LCHARG = FALSE
LWAVE = FALSE
LREAL = Auto


LPLANE = TRUE

NPAR = 36

##########################################################



Unfortunately, the calculation stops at the second ionic step. Thus:



##################################################################

1 F= -.83730206E+03 E0= -.83730206E+03 d E =-.837302E+03
BRION: g(F)= 0.437E+09 g(S)= 0.000E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
internal ERROR SETYLM_AUG: 77 -124 958 9
76 88 -125
internal ERROR SETYLM_AUG: 79 -124 958 11
78 88 -125
internal ERROR SETYLM_AUG: 78 -124 958 10
77 88 -125
internal ERROR SETYLM_AUG: 80 -124 958 12
79 88 -125
internal ERROR SETYLM_AUG: 82 -124 1046 14
81 88 -125
internal ERROR SETYLM_AUG: 87 -124 1046 19
86 88 -125
internal ERROR SETYLM_AUG: 76 -124 1045 8
75 88 -125
internal ERROR SETYLM_AUG: 83 -124 1046 15
82 88 -125
internal ERROR SETYLM_AUG: 84 -124 1046 16
83 88 -125
internal ERROR SETYLM_AUG: 85 -124 1046 17
84 88 -125
internal ERROR SETYLM_AUG: 86 -124 1046 18
85 88 -125
internal ERROR SETYLM_AUG: 81 -124 1046 13
80 88 -125
RMM: 1 -0.837494324813E+03 -0.19227E+00 -0.35681E-01 3549 0.669E-01 0.111E-01
RMM: 2 -0.837493704989E+03 0.61982E-03 -0.13224E-02 4618 0.102E-01 0.799E-02
RMM: 3 -0.837493532268E+03 0.17272E-03 -0.10562E-03 5123 0.273E-02 0.564E-02
RMM: 4 -0.837493468868E+03 0.63401E-04 -0.12888E-03 4199 0.268E-02 0.185E-02
RMM: 5 -0.837493454284E+03 0.14584E-04 -0.13113E-04 5163 0.858E-03 0.109E-02
RMM: 6 -0.837493459659E+03 -0.53745E-05 -0.10483E-04 4742 0.751E-03 0.850E-03
RMM: 7 -0.837493457417E+03 0.22416E-05 -0.27281E-05 4480 0.385E-03 0.273E-03
RMM: 8 -0.837493458283E+03 -0.86633E-06 -0.10794E-05 3593 0.231E-03 0.172E-03
RMM: 9 -0.837493458442E+03 -0.15823E-06 -0.34404E-06 2493 0.129E-03

#######################################################################################


After the last line ( RMM: 9 ....... ) nothing happens. The calculation seems still to run but without any output. I have never encountered this error, and I do not get it when running without NEB.


Could you help me please to understand what is happening ?

With all the best wishes,
Eduard

Dear All,

Can anyone help me with an answer or a hint on what is going wrong in my calculations ? I would be really very indebted for any suggestion. I need to urgently calculate several energy barriers and I would be happy to do it with Climbing-NEB. But I got unfortunatelly stocked with this problem.

Wishing you a great start in the new week,

With all the best wishes,
Eduard

It doesn't sound like an NEB-specific problem. But if you attach the calculation files (without CHG* WAV*), we can take a look.

Hi,

I came across this similar VASP error during my CI-NEB calculation. I've searched for the answer to this issue both in VASP forum and here, but the solution to this problem is quite limited. I'm wondering if you have found the potential source of error?

Thank you very much.
Panithita