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Can't really give advice on this without knowing the actual input. One thing you might try is using |
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I have a system of one molecule of NMA in a cluster of 17 molecules of THF and am also trying to use the --gbsa THF implicit solvent and calculate the frequencies with --ohess. The problem is that the optimizations does not converge, the energy goes down and then up suddenly and the calculation crashes, I have changed the etemp to 500k and even to 1000k and still does not converge. the list of errors goes like this:
[ERROR] Program stopped due to fatal error
-7- Geometry optimization failed
-6- xtb_geoopt: Trying to recover from failed geometry optimization
-5- xtb_geoopt: Geometry optimization did not converge
-4- optimizer_ancopt: Could not relax structure
-3- optimizer_relax: SCF not converged, aborting...
-2- xtb_calculator_singlepoint: Electronic structure method terminated
-1- scf: Self consistent charge iterator did not converge
Is there a way I could make this calculation work?
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