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Dear VASP Masters,

One of my VASP job stopped unexpectedly at the second ionic step. the following information appeared.

PZSTEIN parameter number 4 had an illegal value

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1 F= -.71164374E+03 E0= -.71165770E+03 d E =-.711644E+03 mag= 12.8386
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.818E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.818E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.486701700958E+03 0.22495E+03 -0.13920E+03 8427 0.415E+01 0.104E+02
RMM: 2 -0.778672396588E+02 0.40883E+03 -0.10346E+03 8455 0.188E+02 0.688E+01
RMM: 3 -0.537940911057E+03 -0.46007E+03 -0.21597E+03 11396 0.147E+02 0.925E+01
RMM: 4 -0.335215395739E+03 0.20273E+03 -0.12009E+03 12579 0.113E+02 0.535E+01
RMM: 5 -0.284566967160E+03 0.50648E+02 -0.72671E+02 11413 0.888E+01 0.438E+01
RMM: 6 -0.221626411279E+03 0.62941E+02 -0.43566E+02 12081 0.609E+01 0.533E+01
RMM: 7 -0.217387228914E+03 0.42392E+01 -0.15165E+02 10599 0.616E+01 0.189E+01
RMM: 8 -0.231198744414E+03 -0.13812E+02 -0.22209E+02 11487 0.346E+01 0.206E+01
RMM: 9 -0.231105662643E+03 0.93082E-01 -0.14064E+01 9907 0.468E+01 0.223E+01
RMM: 10 -0.239079603731E+03 -0.79739E+01 -0.56428E+01 11393 0.252E+01 0.228E+01
RMM: 11 -0.240082982612E+03 -0.10034E+01 0.14082E+01 10215 0.345E+01 0.175E+01
RMM: 12 -0.244040693620E+03 -0.39577E+01 -0.31261E+01 11314 0.120E+01 0.201E+01
RMM: 13 -0.245115060227E+03 -0.10744E+01 -0.77148E+00 10764 0.103E+01 0.186E+01
RMM: 14 -0.244383449630E+03 0.73161E+00 -0.24263E+00 11259 0.569E+00 0.166E+01
RMM: 15 -0.243279650807E+03 0.11038E+01 -0.31439E+00 10917 0.318E+00 0.150E+01
RMM: 16 -0.241390660067E+03 0.18890E+01 -0.42900E+00 10898 0.313E+00 0.115E+01
{ 0, 1}: On entry to
PZSTEIN parameter number 4 had an illegal value
{ 1, 5}: On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 0}: On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 2}: On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 3}: On entry to
PZSTEIN parameter number 4 had an illegal value
{ 0, 4}: On entry to

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Can you tell me why this happen and how I fix it?



Thanks.
Y

Hi,

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