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?
error
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