My Community

i was trying to converge a system, when after the first iteration it shows the result:
summed vel is now 5.551115123125783E-017 0.000000000000000E+000
0.000000000000000E+000
quench: g(F)= 0.654E+01 g(S)= 0.486E+01 dE (1.order)=-0.228E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
my incar is ...
SYSTEM = Mn2
2
3 ISTART = 0
4 # INIWAV = 1
5 # ICHARG = 2
6
7 NBANDS = 25
8
9 EDIFF = 0.001
10 EDIFFG = -0.01
11
12 IBRION = 3
13 NSW = 60
14 POTIM = 0.8
15
16 PREC = medium
17 ISMEAR = 0
18 SIGMA = 0.001
19
20 ISPIN = 2
21 NUPDOWN = 1
22 VOSKOWN = 1
23
24
25 ALGO = F
26 LDIAG = .TRUE.
27 NELM = 40
28 NELMIN = 4
29 NELMDL = -5
30
31 IMIX = 4
32 AMIX = 0.2
33 BMIX = 0.0001
34 ISIF = 3
35 #--------------- save memory--------------
36
37 ISYM = 0
38 LCHARG = .FALSE.
39 LELF = .FALSE.
40 LWAVE = .TRUE.
can anybody tell whats went wrong?

at which ionic step did this error message show up? most probably, the ionic configuration of this step was unreasonable (please check XDATCAR and the distance between the ions)