Dear Siesta users, I'm trying to perform the optimization of an unit cell composed by four molecules of the a neurotransmitter (for reference, the type of system is similar to: J. Appl. Phys. 129, 234702 (2021); https://urldefense.com/v3/__https://doi.org/10.1063/5.0054383__;!!D9dNQwwGXtA!VFwPgy7nicqJ4IHnnPgVwKcU8-H_FqWGOqP4Sbhw1XjlP5vvlaNC3lgewdXOsPI0ygo0IQ2_Io4V3TxayhNCrw$ ). It's a monoclinic crystal with equal alpha and gamma angles. When I run the geometry optimization, the result is always the shortening of the a, b, c, alpha and gamma, and the increase of beta (from 96° to 98-99°). However, it is expected that the a, b, and c parameters to increase. I thought it could be something related with the pseudopotencial, and downloaded the PBE Pseudopotencial from different sources, but nothing change. Could someone help me to understand what's wrong? I'm including the parameters I used to control the simulation #MD.TypeOfRun CG MD.Steps 2000 MD.MaxDispl 0.001 Bohr MD.MaxForceTol 0.01 eV/Ang MD.VariableCell T MD.MaxStressTol 0.02 GPa MD.TargetPressure 0.0 GPa # WriteCoorStep TWriteForces TWriteMDHistory TWriteCoorInitial T # DM.UseSaveDM TMD.UseSaveXV TMD.UseSaveCG T Thank you for your help
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