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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Crest Error: Failed Initial geometry optimization #341

Open satyabratamaiti opened 2 months ago

satyabratamaiti commented 2 months ago

Initially I optimised the structure with xtb using xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1 then I took the optimised xtbopt.xyz to run crest using: crest --gfn2 --alpb water --chrg -1 --uhf 1 -T 4 but I am getting the error:Command line input: $ crest --gfn2 --alpb water --chrg -1 --uhf 1 -T 4

--gfn2 : Use of GFN2-xTB requested. --alpb water : implicit solvation --chrg -1 --uhf 1 -T 4 (CPUs/Threads selected)

Setting up backup calculator ... done.

Crest Version 3.0.2 Calculation info

User-defined calculation level: : xTB calculation via tblite lib : GFN2-xTB level : Molecular charge : -1 : UHF parameter : 1 : Solvation model : alpb : Solvent : water : Fermi temperature : 300.00000 : Accuracy : 1.00000 : max SCC cycles : 500

Initial Geometry Optimization

Initial geometry optimization failed! Please check your input and, if present, crestopt.log. ERROR STOP

Error termination. Backtrace:

0 0xcecf70 in ???

1 0xced219 in ???

2 0xcee327 in ???

3 0x97a09c in trialoptwarning

at /home/runner/work/crest/crest/src/algos/setuptest.f90:349

4 0x9a6fcd in trialoptcalculator

at /home/runner/work/crest/crest/src/algos/setuptest.f90:312

5 0x7d263c in trialopt_

at /home/runner/work/crest/crest/src/legacy_wrappers.f90:341

6 0x40e116 in crest

at /home/runner/work/crest/crest/src/crest_main.f90:227

7 0x408f7e in main

at /home/runner/work/crest/crest/src/crest_main.f90:26

I am also attaching zipped file files.zip containing

input xyz and optimized xyz file. Please give any solution.

pprcht commented 2 months ago

Running the system with uhf 1 and charge -1 in tblite (which is the tight-binding back-end used here) gives the following warning and run termination:

[Fatal] Singlepoint calculation failed
-> Total number of electrons (204) and number unpaired electrons (1) is not compatible
ERROR STOP

Are you certain uhf 1 is correct? UHF is the number of Nel,α-Nel,β, not the spin. xtb may have implemented some undocumented fallback for those cases as it shows 204 electrons and gives exactly the same energy for both -uhf 0 and -uhf 1 ( -121.437897962662 Eh for your xtbopt.xyz, without alpb)