Crest Error: Failed Initial geometry optimization

[satyabratamaiti]

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 trialopt_warning_
at /home/runner/work/crest/crest/src/algos/setuptest.f90:349
#4 0x9a6fcd in trialopt_calculator_
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]

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 N_el,α-N_el,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 E_h for your xtbopt.xyz, without alpb)