UT theoretical chemistry code forum

Dear everybody, I'm running NEB calculations aiming at obtaining the Minimum energy path and activation barrier. But never succeed because of an error. Can anybody help me?

My INCAR is as follow:

#Start parameters for this Run:
#NWRITE = 2
ISTART = 0
ICHARG = 2
ISPIN = 2
INIWAV = 1


#Electronic Relaxation:
PREC = Accurate
ENCUT = 400
EDIFF = 1.0E-05
ALGO = Fast
IALGO = 48
#LDIAG = .TURE.
LREAL = Auto
NELM = 100
NELMIN = 5
NELMD = -5
#NELMDL = 10
#GGA = 91
VOSKOWN = 1
#WEIMIN = 0.001
#IWAVPR = 12


# Ionic Relaxation:
EDIFFG = -0.05
IBRION = 3
NFREE = 2
NSW = 500
ISIF = 2
POTIM = 0

# TS flags:
ICHAIN = 0
IMAGES = 10
SPRING = -5.0
#LCLIMB = .TRUE.


# Force based optimizers(note that IBRION must=3 and POTIM must=0):
IOPT = 1 ! (LBFGS parameters)
MAXMOVE = 0.2
ILBFGSMEM = 20
LGLOBAL = .TRUE.
INVCURV = 0.01
LLINEOPT = .FALSE.
FDSTEP = 5E-3

# DOS related values:
ISMEAR = 0
SIGMA = 0.1


# Writing flags:
LWAVE = .False.
LCHARG = .False.
LVTOT = .False.
LELF = .False.
LORBIT = .False.
LPLANE = .True.
NPAR = 4
LSCALU = .False.


The error is:

32 F= -.59346936E+03 E0= -.59346936E+03 d E =-.945874E-10 mag= 2.0000
quench: g(F)= 0.000E+00 g(S)= 0.000E+00 dE (1.order)= 0.000E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.593469358095E+03 0.40745E-09 0.15917E-09 392 0.422E-08 0.222E-09
RMM: 2 -0.593469358095E+03 -0.48567E-09 0.00000E+00 2 0.351E-08 0.145E-09
RMM: 3 -0.593469358095E+03 0.74579E-10 0.00000E+00 2 0.380E-08 0.152E-09
RMM: 4 -0.593469358095E+03 -0.72760E-11 0.00000E+00 2 0.361E-08 0.168E-09
RMM: 5 -0.593469358095E+03 -0.58208E-10 0.00000E+00 2 0.382E-08
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpthread.so.0 0000003E5960C790 Unknown Unknown Unknown
libmpich.so.1.0 0000002A956264E7 Unknown Unknown Unknown
libmpich.so.1.0 0000002A95627FED Unknown Unknown Unknown
libmpich.so.1.0 0000002A9560090A Unknown Unknown Unknown
libmpich.so.1.0 0000002A955FFB66 Unknown Unknown Unknown
libmpich.so.1.0 0000002A955F289E Unknown Unknown Unknown
libmpich.so.1.0 0000002A955F26AE Unknown Unknown Unknown
vasp 00000000004466C1 Unknown Unknown Unknown
vasp 0000000000445FA6 Unknown Unknown Unknown
vasp 000000000044686E Unknown Unknown Unknown
vasp 00000000006BCE03 Unknown Unknown Unknown
vasp 0000000000427C1B Unknown Unknown Unknown
vasp 000000000040F4FC Unknown Unknown Unknown
libc.so.6 0000003E58D1C4CB Unknown Unknown Unknown
vasp 000000000040F3FA Unknown Unknown Unknown
Exit code -5 signaled from eric020
Killing remote processes...MPI process terminated unexpectedly
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libpthread.so.0 0000003E5960C790 Unknown Unknown Unknown
libpthread.so.0 0000003E596094D5 Unknown Unknown Unknown
libmthca-rdmav2.s 0000002A963D9CB1 Unknown Unknown Unknown
libmpich.so.1.0 0000002A9561DE26 Unknown Unknown Unknown
libmpich.so.1.0 0000002A9560056B Unknown Unknown Unknown
libmpich.so.1.0 0000002A95628BC4 Unknown Unknown Unknown


Thanks very much.

Anybody can help me? Thanks

There doesn't seem to be enough information here to see what is going wrong. Is there any evidence that this is related to the NEB method?

The parameters looks fine, although I don't understand why the electronic convergence is continuing with such small differences in the energy (well below your specified ediff).

If you believe this is really related to this being an NEB problem, you can post a tar.gz file of the run and we'll look at it.

Thanks graeme. You are right. Likely, the error is not from NEB. Somebody told me that this error usually comes from the compiling problem of VASP.

By the way, why can't I get converged results from my posted INCAR parameters? It seems that the procedure just run as many steps as that defined by NSW = 500 or 1000 or even more. What's the problem? How to check the force during the calcualtion?

Thanks very much.

Hi graeme, I checked the energy from the OSCAR of each image, and found a weird phenomenon that the energy doesn't change for each ionic step. For example, I grabbed out the total energies of one image, and paste here:

1 F= -.11561260E+04 E0= -.11561260E+04 d E =-.115613E+04 mag= 1.0005
2 F= -.11561260E+04 E0= -.11561260E+04 d E =-.895715E-05 mag= 1.0001
3 F= -.11561260E+04 E0= -.11561260E+04 d E =-.611366E-06 mag= 1.0000
4 F= -.11561260E+04 E0= -.11561260E+04 d E =-.376640E-07 mag= 1.0000
5 F= -.11561260E+04 E0= -.11561260E+04 d E =-.459841E-08 mag= 1.0000
6 F= -.11561260E+04 E0= -.11561260E+04 d E =-.133150E-08 mag= 1.0000
7 F= -.11561260E+04 E0= -.11561260E+04 d E =-.203727E-09 mag= 1.0000
8 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
9 F= -.11561260E+04 E0= -.11561260E+04 d E =-.462023E-09 mag= 1.0000
10 F= -.11561260E+04 E0= -.11561260E+04 d E =-.512955E-09 mag= 1.0000
11 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-09 mag= 1.0000
12 F= -.11561260E+04 E0= -.11561260E+04 d E =0.130967E-09 mag= 1.0000
13 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
14 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
15 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-10 mag= 1.0000
16 F= -.11561260E+04 E0= -.11561260E+04 d E =-.909495E-10 mag= 1.0000
17 F= -.11561260E+04 E0= -.11561260E+04 d E =-.109139E-10 mag= 1.0000
18 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-09 mag= 1.0000
19 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
20 F= -.11561260E+04 E0= -.11561260E+04 d E =-.945874E-10 mag= 1.0000
21 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
22 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
23 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
24 F= -.11561260E+04 E0= -.11561260E+04 d E =0.138243E-09 mag= 1.0000
25 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
26 F= -.11561260E+04 E0= -.11561260E+04 d E =-.272848E-09 mag= 1.0000
27 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
28 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
29 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
30 F= -.11561260E+04 E0= -.11561260E+04 d E =0.138243E-09 mag= 1.0000
31 F= -.11561260E+04 E0= -.11561260E+04 d E =-.203727E-09 mag= 1.0000
32 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
33 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
34 F= -.11561260E+04 E0= -.11561260E+04 d E =0.105501E-09 mag= 1.0000
35 F= -.11561260E+04 E0= -.11561260E+04 d E =0.691216E-10 mag= 1.0000
36 F= -.11561260E+04 E0= -.11561260E+04 d E =-.196451E-09 mag= 1.0000
37 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
38 F= -.11561260E+04 E0= -.11561260E+04 d E =0.873115E-10 mag= 1.0000
39 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
40 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
41 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
42 F= -.11561260E+04 E0= -.11561260E+04 d E =0.105501E-09 mag= 1.0000
43 F= -.11561260E+04 E0= -.11561260E+04 d E =-.149157E-09 mag= 1.0000
44 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
45 F= -.11561260E+04 E0= -.11561260E+04 d E =-.691216E-10 mag= 1.0000
46 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
47 F= -.11561260E+04 E0= -.11561260E+04 d E =-.400178E-10 mag= 1.0000
48 F= -.11561260E+04 E0= -.11561260E+04 d E =-.400178E-10 mag= 1.0000
49 F= -.11561260E+04 E0= -.11561260E+04 d E =0.545697E-10 mag= 1.0000
50 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
51 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
52 F= -.11561260E+04 E0= -.11561260E+04 d E =0.134605E-09 mag= 1.0000
53 F= -.11561260E+04 E0= -.11561260E+04 d E =0.582077E-10 mag= 1.0000
54 F= -.11561260E+04 E0= -.11561260E+04 d E =-.836735E-10 mag= 1.0000
55 F= -.11561260E+04 E0= -.11561260E+04 d E =-.101863E-09 mag= 1.0000
56 F= -.11561260E+04 E0= -.11561260E+04 d E =0.101863E-09 mag= 1.0000
57 F= -.11561260E+04 E0= -.11561260E+04 d E =-.254659E-10 mag= 1.0000
58 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
59 F= -.11561260E+04 E0= -.11561260E+04 d E =-.116415E-09 mag= 1.0000
60 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
61 F= -.11561260E+04 E0= -.11561260E+04 d E =0.134605E-09 mag= 1.0000
62 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
63 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-10 mag= 1.0000
64 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
65 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
66 F= -.11561260E+04 E0= -.11561260E+04 d E =0.105501E-09 mag= 1.0000
67 F= -.11561260E+04 E0= -.11561260E+04 d E =-.170985E-09 mag= 1.0000
68 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
69 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
70 F= -.11561260E+04 E0= -.11561260E+04 d E =-.120053E-09 mag= 1.0000
71 F= -.11561260E+04 E0= -.11561260E+04 d E =0.472937E-10 mag= 1.0000
72 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-11 mag= 1.0000
73 F= -.11561260E+04 E0= -.11561260E+04 d E =0.105501E-09 mag= 1.0000
74 F= -.11561260E+04 E0= -.11561260E+04 d E =-.181899E-10 mag= 1.0000
75 F= -.11561260E+04 E0= -.11561260E+04 d E =0.763976E-10 mag= 1.0000
76 F= -.11561260E+04 E0= -.11561260E+04 d E =-.327418E-10 mag= 1.0000
77 F= -.11561260E+04 E0= -.11561260E+04 d E =-.545697E-10 mag= 1.0000
78 F= -.11561260E+04 E0= -.11561260E+04 d E =0.400178E-10 mag= 1.0000
79 F= -.11561260E+04 E0= -.11561260E+04 d E =-.112777E-09 mag= 1.0000
80 F= -.11561260E+04 E0= -.11561260E+04 d E =0.189175E-09 mag= 1.0000
81 F= -.11561260E+04 E0= -.11561260E+04 d E =-.163709E-09 mag= 1.0000
82 F= -.11561260E+04 E0= -.11561260E+04 d E =0.327418E-10 mag= 1.0000
83 F= -.11561260E+04 E0= -.11561260E+04 d E =-.582077E-10 mag= 1.0000
84 F= -.11561260E+04 E0= -.11561260E+04 d E =0.116415E-09 mag= 1.0000
85 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
86 F= -.11561260E+04 E0= -.11561260E+04 d E =-.654836E-10 mag= 1.0000
87 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
88 F= -.11561260E+04 E0= -.11561260E+04 d E =-.836735E-10 mag= 1.0000
89 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-10 mag= 1.0000
90 F= -.11561260E+04 E0= -.11561260E+04 d E =-.181899E-10 mag= 1.0000
91 F= -.11561260E+04 E0= -.11561260E+04 d E =0.116415E-09 mag= 1.0000
92 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
93 F= -.11561260E+04 E0= -.11561260E+04 d E =-.123691E-09 mag= 1.0000
94 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
95 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
96 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
97 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-10 mag= 1.0000
98 F= -.11561260E+04 E0= -.11561260E+04 d E =-.472937E-10 mag= 1.0000
99 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
100 F= -.11561260E+04 E0= -.11561260E+04 d E =0.982254E-10 mag= 1.0000
101 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
102 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
103 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
104 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
105 F= -.11561260E+04 E0= -.11561260E+04 d E =0.203727E-09 mag= 1.0000
106 F= -.11561260E+04 E0= -.11561260E+04 d E =-.214641E-09 mag= 1.0000
107 F= -.11561260E+04 E0= -.11561260E+04 d E =-.181899E-10 mag= 1.0000
108 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
109 F= -.11561260E+04 E0= -.11561260E+04 d E =0.618456E-10 mag= 1.0000
110 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-10 mag= 1.0000
111 F= -.11561260E+04 E0= -.11561260E+04 d E =0.582077E-10 mag= 1.0000
112 F= -.11561260E+04 E0= -.11561260E+04 d E =-.101863E-09 mag= 1.0000
113 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
114 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
115 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
116 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-10 mag= 1.0000
117 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
118 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
119 F= -.11561260E+04 E0= -.11561260E+04 d E =0.152795E-09 mag= 1.0000
120 F= -.11561260E+04 E0= -.11561260E+04 d E =-.116415E-09 mag= 1.0000
121 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
122 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
123 F= -.11561260E+04 E0= -.11561260E+04 d E =-.909495E-10 mag= 1.0000
124 F= -.11561260E+04 E0= -.11561260E+04 d E =0.141881E-09 mag= 1.0000
125 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
126 F= -.11561260E+04 E0= -.11561260E+04 d E =-.156433E-09 mag= 1.0000
127 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
128 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-10 mag= 1.0000
129 F= -.11561260E+04 E0= -.11561260E+04 d E =-.101863E-09 mag= 1.0000
130 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-10 mag= 1.0000
131 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
132 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
133 F= -.11561260E+04 E0= -.11561260E+04 d E =-.116415E-09 mag= 1.0000
134 F= -.11561260E+04 E0= -.11561260E+04 d E =0.116415E-09 mag= 1.0000
135 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-10 mag= 1.0000
136 F= -.11561260E+04 E0= -.11561260E+04 d E =-.123691E-09 mag= 1.0000
137 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
138 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
139 F= -.11561260E+04 E0= -.11561260E+04 d E =-.582077E-10 mag= 1.0000
140 F= -.11561260E+04 E0= -.11561260E+04 d E =-.582077E-10 mag= 1.0000
141 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
142 F= -.11561260E+04 E0= -.11561260E+04 d E =0.400178E-10 mag= 1.0000
143 F= -.11561260E+04 E0= -.11561260E+04 d E =0.109139E-10 mag= 1.0000
144 F= -.11561260E+04 E0= -.11561260E+04 d E =0.836735E-10 mag= 1.0000
145 F= -.11561260E+04 E0= -.11561260E+04 d E =-.109139E-10 mag= 1.0000
146 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
147 F= -.11561260E+04 E0= -.11561260E+04 d E =0.141881E-09 mag= 1.0000
148 F= -.11561260E+04 E0= -.11561260E+04 d E =-.141881E-09 mag= 1.0000
149 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
150 F= -.11561260E+04 E0= -.11561260E+04 d E =-.130967E-09 mag= 1.0000
151 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
152 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
153 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
154 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
155 F= -.11561260E+04 E0= -.11561260E+04 d E =-.152795E-09 mag= 1.0000
156 F= -.11561260E+04 E0= -.11561260E+04 d E =-.254659E-10 mag= 1.0000
157 F= -.11561260E+04 E0= -.11561260E+04 d E =0.472937E-10 mag= 1.0000
158 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
159 F= -.11561260E+04 E0= -.11561260E+04 d E =0.181899E-09 mag= 1.0000
160 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
161 F= -.11561260E+04 E0= -.11561260E+04 d E =-.582077E-10 mag= 1.0000
162 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
163 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
164 F= -.11561260E+04 E0= -.11561260E+04 d E =-.545697E-10 mag= 1.0000
165 F= -.11561260E+04 E0= -.11561260E+04 d E =0.189175E-09 mag= 1.0000
166 F= -.11561260E+04 E0= -.11561260E+04 d E =-.207365E-09 mag= 1.0000
167 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
168 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
169 F= -.11561260E+04 E0= -.11561260E+04 d E =0.160071E-09 mag= 1.0000
170 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-09 mag= 1.0000
171 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
172 F= -.11561260E+04 E0= -.11561260E+04 d E =0.101863E-09 mag= 1.0000
173 F= -.11561260E+04 E0= -.11561260E+04 d E =0.691216E-10 mag= 1.0000
174 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
175 F= -.11561260E+04 E0= -.11561260E+04 d E =0.327418E-10 mag= 1.0000
176 F= -.11561260E+04 E0= -.11561260E+04 d E =0.545697E-10 mag= 1.0000
177 F= -.11561260E+04 E0= -.11561260E+04 d E =-.189175E-09 mag= 1.0000
178 F= -.11561260E+04 E0= -.11561260E+04 d E =-.400178E-10 mag= 1.0000
179 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
180 F= -.11561260E+04 E0= -.11561260E+04 d E =-.109139E-09 mag= 1.0000
181 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
182 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
183 F= -.11561260E+04 E0= -.11561260E+04 d E =-.130967E-09 mag= 1.0000
184 F= -.11561260E+04 E0= -.11561260E+04 d E =0.582077E-10 mag= 1.0000
185 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
186 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-09 mag= 1.0000
187 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-09 mag= 1.0000
188 F= -.11561260E+04 E0= -.11561260E+04 d E =-.181899E-10 mag= 1.0000
189 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
190 F= -.11561260E+04 E0= -.11561260E+04 d E =0.116415E-09 mag= 1.0000
191 F= -.11561260E+04 E0= -.11561260E+04 d E =0.836735E-10 mag= 1.0000
192 F= -.11561260E+04 E0= -.11561260E+04 d E =-.149157E-09 mag= 1.0000
193 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
194 F= -.11561260E+04 E0= -.11561260E+04 d E =0.836735E-10 mag= 1.0000
195 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
196 F= -.11561260E+04 E0= -.11561260E+04 d E =0.181899E-10 mag= 1.0000
197 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
198 F= -.11561260E+04 E0= -.11561260E+04 d E =-.112777E-09 mag= 1.0000
199 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
200 F= -.11561260E+04 E0= -.11561260E+04 d E =-.545697E-10 mag= 1.0000
201 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
202 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
203 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
204 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
205 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
206 F= -.11561260E+04 E0= -.11561260E+04 d E =0.181899E-10 mag= 1.0000
207 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
208 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
209 F= -.11561260E+04 E0= -.11561260E+04 d E =-.400178E-10 mag= 1.0000
210 F= -.11561260E+04 E0= -.11561260E+04 d E =0.167347E-09 mag= 1.0000
211 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-09 mag= 1.0000
212 F= -.11561260E+04 E0= -.11561260E+04 d E =-.254659E-10 mag= 1.0000
213 F= -.11561260E+04 E0= -.11561260E+04 d E =0.105501E-09 mag= 1.0000
214 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
215 F= -.11561260E+04 E0= -.11561260E+04 d E =0.472937E-10 mag= 1.0000
216 F= -.11561260E+04 E0= -.11561260E+04 d E =-.945874E-10 mag= 1.0000
217 F= -.11561260E+04 E0= -.11561260E+04 d E =0.109139E-09 mag= 1.0000
218 F= -.11561260E+04 E0= -.11561260E+04 d E =-.178261E-09 mag= 1.0000
219 F= -.11561260E+04 E0= -.11561260E+04 d E =0.101863E-09 mag= 1.0000
220 F= -.11561260E+04 E0= -.11561260E+04 d E =0.145519E-10 mag= 1.0000
221 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
222 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-11 mag= 1.0000
223 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
224 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-10 mag= 1.0000
225 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
226 F= -.11561260E+04 E0= -.11561260E+04 d E =0.909495E-10 mag= 1.0000
227 F= -.11561260E+04 E0= -.11561260E+04 d E =0.181899E-10 mag= 1.0000
228 F= -.11561260E+04 E0= -.11561260E+04 d E =0.254659E-10 mag= 1.0000
229 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
230 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
231 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
232 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
233 F= -.11561260E+04 E0= -.11561260E+04 d E =-.160071E-09 mag= 1.0000
234 F= -.11561260E+04 E0= -.11561260E+04 d E =0.101863E-09 mag= 1.0000
235 F= -.11561260E+04 E0= -.11561260E+04 d E =0.109139E-09 mag= 1.0000
236 F= -.11561260E+04 E0= -.11561260E+04 d E =-.145519E-09 mag= 1.0000
237 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
238 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
239 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
240 F= -.11561260E+04 E0= -.11561260E+04 d E =-.654836E-10 mag= 1.0000
241 F= -.11561260E+04 E0= -.11561260E+04 d E =0.545697E-10 mag= 1.0000
242 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-11 mag= 1.0000
243 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
244 F= -.11561260E+04 E0= -.11561260E+04 d E =-.654836E-10 mag= 1.0000
245 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
246 F= -.11561260E+04 E0= -.11561260E+04 d E =-.254659E-10 mag= 1.0000
247 F= -.11561260E+04 E0= -.11561260E+04 d E =-.400178E-10 mag= 1.0000
248 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-11 mag= 1.0000
249 F= -.11561260E+04 E0= -.11561260E+04 d E =-.101863E-09 mag= 1.0000
250 F= -.11561260E+04 E0= -.11561260E+04 d E =0.185537E-09 mag= 1.0000
251 F= -.11561260E+04 E0= -.11561260E+04 d E =-.618456E-10 mag= 1.0000
252 F= -.11561260E+04 E0= -.11561260E+04 d E =-.109139E-10 mag= 1.0000
253 F= -.11561260E+04 E0= -.11561260E+04 d E =-.116415E-09 mag= 1.0000
254 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-10 mag= 1.0000
255 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
256 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
257 F= -.11561260E+04 E0= -.11561260E+04 d E =-.156433E-09 mag= 1.0000
258 F= -.11561260E+04 E0= -.11561260E+04 d E =0.545697E-10 mag= 1.0000
259 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
260 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
261 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
262 F= -.11561260E+04 E0= -.11561260E+04 d E =0.836735E-10 mag= 1.0000
263 F= -.11561260E+04 E0= -.11561260E+04 d E =-.545697E-10 mag= 1.0000
264 F= -.11561260E+04 E0= -.11561260E+04 d E =0.181899E-10 mag= 1.0000
265 F= -.11561260E+04 E0= -.11561260E+04 d E =0.836735E-10 mag= 1.0000
266 F= -.11561260E+04 E0= -.11561260E+04 d E =-.691216E-10 mag= 1.0000
267 F= -.11561260E+04 E0= -.11561260E+04 d E =-.112777E-09 mag= 1.0000
268 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
269 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
270 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
271 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
272 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
273 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
274 F= -.11561260E+04 E0= -.11561260E+04 d E =-.105501E-09 mag= 1.0000
275 F= -.11561260E+04 E0= -.11561260E+04 d E =0.120053E-09 mag= 1.0000
276 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
277 F= -.11561260E+04 E0= -.11561260E+04 d E =-.120053E-09 mag= 1.0000
278 F= -.11561260E+04 E0= -.11561260E+04 d E =-.472937E-10 mag= 1.0000
279 F= -.11561260E+04 E0= -.11561260E+04 d E =0.221917E-09 mag= 1.0000
280 F= -.11561260E+04 E0= -.11561260E+04 d E =-.163709E-09 mag= 1.0000
281 F= -.11561260E+04 E0= -.11561260E+04 d E =0.582077E-10 mag= 1.0000
282 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
283 F= -.11561260E+04 E0= -.11561260E+04 d E =-.691216E-10 mag= 1.0000
284 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-11 mag= 1.0000
285 F= -.11561260E+04 E0= -.11561260E+04 d E =0.945874E-10 mag= 1.0000
286 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
287 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
288 F= -.11561260E+04 E0= -.11561260E+04 d E =-.218279E-10 mag= 1.0000
289 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
290 F= -.11561260E+04 E0= -.11561260E+04 d E =0.112777E-09 mag= 1.0000
291 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-11 mag= 1.0000
292 F= -.11561260E+04 E0= -.11561260E+04 d E =0.218279E-10 mag= 1.0000
293 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
294 F= -.11561260E+04 E0= -.11561260E+04 d E =-.134605E-09 mag= 1.0000
295 F= -.11561260E+04 E0= -.11561260E+04 d E =0.727596E-10 mag= 1.0000
296 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-11 mag= 1.0000
297 F= -.11561260E+04 E0= -.11561260E+04 d E =0.909495E-10 mag= 1.0000
298 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
299 F= -.11561260E+04 E0= -.11561260E+04 d E =-.174623E-09 mag= 1.0000
300 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
301 F= -.11561260E+04 E0= -.11561260E+04 d E =-.109139E-10 mag= 1.0000
302 F= -.11561260E+04 E0= -.11561260E+04 d E =0.280124E-09 mag= 1.0000
303 F= -.11561260E+04 E0= -.11561260E+04 d E =-.181899E-09 mag= 1.0000
304 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
305 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
306 F= -.11561260E+04 E0= -.11561260E+04 d E =-.363798E-10 mag= 1.0000
307 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000
308 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-11 mag= 1.0000
309 F= -.11561260E+04 E0= -.11561260E+04 d E =-.130967E-09 mag= 1.0000
310 F= -.11561260E+04 E0= -.11561260E+04 d E =0.174623E-09 mag= 1.0000
311 F= -.11561260E+04 E0= -.11561260E+04 d E =-.582077E-10 mag= 1.0000
312 F= -.11561260E+04 E0= -.11561260E+04 d E =-.654836E-10 mag= 1.0000
313 F= -.11561260E+04 E0= -.11561260E+04 d E =0.152795E-09 mag= 1.0000
314 F= -.11561260E+04 E0= -.11561260E+04 d E =-.254659E-10 mag= 1.0000
315 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
316 F= -.11561260E+04 E0= -.11561260E+04 d E =0.170985E-09 mag= 1.0000
317 F= -.11561260E+04 E0= -.11561260E+04 d E =-.189175E-09 mag= 1.0000
318 F= -.11561260E+04 E0= -.11561260E+04 d E =0.582077E-10 mag= 1.0000
319 F= -.11561260E+04 E0= -.11561260E+04 d E =-.189175E-09 mag= 1.0000
320 F= -.11561260E+04 E0= -.11561260E+04 d E =0.160071E-09 mag= 1.0000
321 F= -.11561260E+04 E0= -.11561260E+04 d E =-.800355E-10 mag= 1.0000
322 F= -.11561260E+04 E0= -.11561260E+04 d E =0.160071E-09 mag= 1.0000
323 F= -.11561260E+04 E0= -.11561260E+04 d E =-.123691E-09 mag= 1.0000
324 F= -.11561260E+04 E0= -.11561260E+04 d E =0.000000E+00 mag= 1.0000
325 F= -.11561260E+04 E0= -.11561260E+04 d E =0.800355E-10 mag= 1.0000
326 F= -.11561260E+04 E0= -.11561260E+04 d E =-.291038E-10 mag= 1.0000
327 F= -.11561260E+04 E0= -.11561260E+04 d E =-.727596E-10 mag= 1.0000
328 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
329 F= -.11561260E+04 E0= -.11561260E+04 d E =0.291038E-10 mag= 1.0000
330 F= -.11561260E+04 E0= -.11561260E+04 d E =-.436557E-10 mag= 1.0000
331 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-11 mag= 1.0000
332 F= -.11561260E+04 E0= -.11561260E+04 d E =-.472937E-10 mag= 1.0000
333 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
334 F= -.11561260E+04 E0= -.11561260E+04 d E =0.400178E-10 mag= 1.0000
335 F= -.11561260E+04 E0= -.11561260E+04 d E =-.127329E-09 mag= 1.0000
336 F= -.11561260E+04 E0= -.11561260E+04 d E =0.654836E-10 mag= 1.0000
337 F= -.11561260E+04 E0= -.11561260E+04 d E =0.363798E-10 mag= 1.0000
338 F= -.11561260E+04 E0= -.11561260E+04 d E =-.472937E-10 mag= 1.0000
339 F= -.11561260E+04 E0= -.11561260E+04 d E =-.545697E-10 mag= 1.0000
340 F= -.11561260E+04 E0= -.11561260E+04 d E =0.101863E-09 mag= 1.0000
341 F= -.11561260E+04 E0= -.11561260E+04 d E =0.509317E-10 mag= 1.0000
342 F= -.11561260E+04 E0= -.11561260E+04 d E =-.509317E-10 mag= 1.0000
343 F= -.11561260E+04 E0= -.11561260E+04 d E =-.101863E-09 mag= 1.0000
344 F= -.11561260E+04 E0= -.11561260E+04 d E =0.436557E-10 mag= 1.0000


All the total energies from E0 are the same. What's the problem? Is it from the setting of "POTIM = 0"?

Thanks very much. I really need a converged result.

Ah yes, perhaps you have not linked our vtst code into vasp. If you grep the OUTCAR for VTST and it is not present, you will be asking vasp to do nothing (POTIM=1). This would explain the problem.