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Hi,

I get the following errors while inside an optimalisation routine for an organic crystal (with cell optimisation ISIF=3)

N E dE d eps ncg rms rms(c)
RMM: 1 -0.220579364100E+03 -0.22058E+03 -0.16538E-01 136 0.148E+00 0.138E-01
RMM: 2 -0.220578957701E+03 0.40640E-03 -0.18992E-03 137 0.157E-01 0.812E-02
RMM: 3 -0.220578747607E+03 0.21009E-03 -0.94041E-04 133 0.879E-02 0.167E-02
RMM: 4 -0.220578736676E+03 0.10931E-04 -0.22347E-05 74 0.169E-02 0.820E-03
RMM: 5 -0.220578735868E+03 0.80817E-06 -0.13698E-05 68 0.114E-02 0.309E-03
RMM: 6 -0.220578735396E+03 0.47195E-06 -0.29811E-07 23 0.710E-04 0.117E-03
RMM: 7 -0.220578735336E+03 0.60400E-07 -0.50580E-08 19 0.189E-04 0.352E-04
RMM: 8 -0.220578735352E+03 -0.15903E-07 0.27247-114 17 -0.126-111
34 F= -.22057874E+03 E0= -.22058260E+03 d E =-.996013E-02
BRION: g(F)= 0.287E-01 g(S)= 0.943E-02 retain N= 3 mean eig= 3.36
eig: 0.344 4.866 4.866
bond charge predicted
internal ERROR RSPHER:running out of buffer 346887 350550
internal ERROR RSPHER:running out of buffer 346887 350550
internal ERROR RSPHER:running out of buffer 346887 350550
internal ERROR RSPHER:running out of buffer 346887 350550

I can't find any suggestions in the manual, and I do not know what it means. Any suggestions are welcome!

Lambert van Eijck


______________________
INCAR: (kpoints set to auto 1x1x1 and using PAW LDA pot)

ISYM = 1
NELMIN = 8
NSW = 1000
IBRION = 1
PREC= high
ISIF=3
LREAL = auto
IALGO = 48

The error occurs in subroutine nonlr.F,
there had been a bug fix in nonlr.F in vasp.4.6,
a rather long time ago (July 2002).
Please have a look whether you have the version containing the bug fix,
umless you do, please upgrade VASP from the ftp-server.