[Pw_forum] NaN for atomic coordinates in NEB path (nudged elastic path calculation)
Maxim Skripnik
maxim.skripnik at uni-konstanz.de
Wed Oct 18 19:32:56 CEST 2017
Dear QE users and developers,
I'm trying to get a NEB calculation running. However, it fails after the
SCF for image 2 with the following error:
Error in routine coset (1):
nsym == 0
The problem seems to lie in the initial NEB path. The file neb.path
contains NaN values for x,y,z coordinates for images 2-6, where images 1
and 7 are predefined.
I found exactly the same issue here: http://qe-forge.org/pipermail/pw_forum/2012-January/097544.html
The solution there was to update to QE 4.3.2. I'm using QE 6.1. Can anybody tell me why the initial path contains NaN values for the atomic
coordinates?
I've attched the neb.in, neb.log and neb.path files.
Best regards,
Maxim Skripnik
Univ. Konstanz
-------------- next part --------------
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 20,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 7,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "auto",
path_thr = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "neb"
pseudo_dir = '../pp'
outdir='./tmp'
etot_conv_thr = 1.0D-5
forc_conv_thr = 1.0D-4
/
&SYSTEM
ibrav = 0, celldm(1) = 1.89035917
nat = 186, ntyp = 3
nosym = .true.
ecutwfc = 40.0, ecutrho = 400.0
occupations = 'smearing', smearing = 'gaussian', degauss = 0.01
vdw_corr = 'dft-d'
/
&ELECTRONS
conv_thr = 1.D-8,
/
&IONS
/
ATOMIC_SPECIES
H 1.00 H.pbe-rrkjus.UPF
C 12.00 C.pbe-rrkjus.UPF
N 14.00 N.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
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C 4.351530684 13.111212831 9.277042161
H 3.274134669 13.271167023 9.273409403
H 9.837425155 4.286438255 9.254671905
C 10.015341698 5.360510849 9.259825977
C -0.152973875 9.828636354 9.256561764
H 0.024900460 10.902737247 9.251037967
C 7.163942596 12.667514664 9.261416812
C 2.697680631 2.523185694 9.258498396
C -0.587398995 7.011670246 9.232502549
C 10.449624162 8.177462976 9.234072426
H 8.238104236 12.487467339 9.245116201
H -0.742004751 5.934097947 9.209188612
H 1.623597628 2.703581691 9.243065284
H 10.604157539 9.254983245 9.209674447
C 11.300377927 5.892033012 9.238817006
C -1.437969410 9.296877938 9.236177999
C 4.610231801 1.011371557 9.271601440
C 5.250962285 14.178914130 9.276524673
C -1.652777824 7.905962891 9.224220100
C 11.514865447 7.282952132 9.225267616
C 6.637521599 13.960227270 9.270553341
C 3.223718225 1.230356089 9.267358353
H 12.160001455 5.222619031 9.212295074
H -2.297587752 9.966246739 9.209290073
H 4.986790729 -0.011219091 9.264312528
H 4.874035940 15.201430928 9.270089911
H -2.673913407 7.527255914 9.191885251
H 12.535920427 7.661527432 9.191440723
H 2.550360998 0.373580675 9.255628620
H 7.310814428 14.817106356 9.257276503
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { alat }
19.694202156 -0.000002288 0.000000000
-9.847103060 17.055678724 0.000000000
0.000000000 0.000000000 16.000000000
END_ENGINE_INPUT
END
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RESTART INFORMATION
0
20
0
NUMBER OF IMAGES
7
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
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