I'm trying to run an NEB calculation using both NWChem and ASE, however the nwchem.out file consistently reveals the following error:
datum_fread: failed to read data 1702125940
hdbm_load: header present but key missing?
hdbm_open: failed to load file ./nwchem.db
rtdb_seq_open: hdbm failed to open file ./nwchem.db
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start: rtdb_open old failed 0
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current input line :
0: task dft gradient
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An error occured in the Runtime Database
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Furthermore, I also receive this error when just running the last nwchem.nw script provided by ASE. I have provided the nwchem.nw file below for reference:
1 geometry
2 C -1.14076145833 0.659815475 0.280662575
3 H -1.99452939167 1.12326216667 0.585796875
4 C -0.328343675 1.23222144167 0.068448975
5 H -0.438871058333 2.24585310833 0.208050825
6 C -0.958458283333 -0.5918512 0.102246758333
7 H -1.68842721667 -1.0044325 0.124160241667
8 C 0.138997158333 -1.22584948333 -0.0492446583333
9 H 0.246083141667 -2.23956369167 -0.118049233333
10 C 1.25236726667 -0.57064315 0.01522895
11 H 2.07248464167 -1.065586475 -0.481253225
12 H 1.2620121 -0.485900366667 0.880504975
13 C 0.739340825 0.506755483333 -0.377854916667
14 H 1.007978825 0.412437316667 -1.32977929167
15 H 1.3208686 0.956747566667 -0.120719025
16 end
17 basis
18 * library 6-31G*
19 end
20
21 dft
22 mult 1
23 xc B3LYP
24 iterations 120
25 convergence gradient 0.001
26 convergence energy 0.0001
27 convergence density 0.001
28 smear 0.001
29 end
30
31 task dft gradient
Thank you,
Anjan
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