Dear all siesta users, i am trying to relax cell parameters in rhombohedral unit cell.
But stress tensor components are not becoming less than 1.0 GPa. However pressure is ~zero. part of output is:- Stress-tensor-Voigt (kbar): -61.58 29.02 32.56 -23.03 -3.31 -13.80 siesta: Pressure (static): siesta: 0.00120848 -0.00280164 kBar I used these options:- MD.MaxStressTol 1.0 GPa MD.TargetPressure 0.0 GPa %block MD.TargetStress -1.0 -1.0 -1.0 0.0 0.0 0.0 %endblock MD.TargetStress What should i do to reduce it? Also, interesting thing is that off diagonal stress components are non-zero, but should be zero. Is this explainable? Thank you. regards, Sonu IITD
