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Hi I am trying to relax a CoNi alloy to get the cohesive energy. But for some reason, the energy is not converging. As I am new in this field, I am having a hard time to debug the problem.

my INCAR file is
SYSTEM = Ni
ISTART = 0 ; ICHARG=2

ISMEAR = 1 ; SIGMA = 0.2
LORBIT=11
spin:
ISPIN=2

result .....

DAV: 1 0.560111231546E+03 0.56011E+03 -0.32058E+04687728 0.118E+03
DAV: 2 -0.580236130924E+02 -0.61813E+03 -0.58166E+03672096 0.281E+02
DAV: 3 -0.897762013471E+02 -0.31753E+02 -0.29799E+02772960 0.877E+01
DAV: 4 -0.900150438336E+02 -0.23884E+00 -0.23870E+00748112 0.867E+00
DAV: 5 -0.900160254683E+02 -0.98163E-03 -0.98159E-03791456 0.501E-01 0.283E+01
DAV: 6 -0.834157530888E+02 0.66003E+01 -0.11861E+02763200 0.944E+01 0.282E+01
DAV: 7 -0.101680371204E+03 -0.18265E+02 -0.46711E+01798816 0.114E+02 0.736E+01
DAV: 8 -0.800394506127E+02 0.21641E+02 -0.79095E+01846304 0.781E+01 0.194E+01
DAV: 9 -0.779617490757E+02 0.20777E+01 -0.53367E+00790928 0.232E+01 0.119E+01
DAV: 10 -0.780732626982E+02 -0.11151E+00 -0.11413E+00744672 0.676E+00 0.121E+01
DAV: 11 -0.780202582253E+02 0.53004E-01 -0.64311E-02791968 0.197E+00 0.115E+01
DAV: 12 -0.780193309530E+02 0.92727E-03 -0.51861E-02800288 0.157E+00 0.111E+01
DAV: 13 -0.780441926671E+02 -0.24862E-01 -0.11857E-01796512 0.273E+00 0.118E+01
DAV: 14 -0.782233254761E+02 -0.17913E+00 -0.48540E-01799744 0.461E+00 0.132E+01
DAV: 15 -0.782251912860E+02 -0.18658E-02 -0.12600E-02710832 0.670E-01 0.132E+01
DAV: 16 -0.780598443510E+02 0.16535E+00 -0.97458E-02778800 0.289E+00 0.121E+01
DAV: 17 -0.779486768903E+02 0.11117E+00 -0.21240E-01781136 0.377E+00 0.106E+01


If anyone can help me debugging that will be great.

Thanks

Tawhid

Hi,

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