Hi all , I haven't encountered this kind of a problem with QE before.I was performing an optimization on degauss value. Upon a relaxation ,I obtained the following data :
degauss = 0.02 Final energy = -4970.7298625102 Ry (kbar) P= 3.80 degauss = 0.04 Final energy = -4970.7331133155 Ry (kbar) P= 0.02 degauss = 0.05 Final energy = -4970.7357925053 Ry (kbar) P= -0.66 degauss = 0.06 Final energy = -4970.7395506085 Ry (kbar) P= -4.54 degauss = 0.07 Final energy = -4970.7451525972 Ry (kbar) P= -8.43. I have already optimized the lattice parameters , ecut , mixing beta , k-pts etc. following a vc-relax. The threshold parameters e.g., etot_conv_thr , forc_conv_thr & conv_thr in &electrons were set accordingly to satisfy scf corrections to forces. As you can see that the final energy and the pressure are changing in an inverse way as the degauss decreases. Is there any reason behind this kind of unstable behavior of P and total energy? Further which set should I choose to proceed ? Is it the one with P=0.02 with somewhat larger energy or the one with the minimum energy but with a larger negative pressure ? Is there any reason behind this kind of unstable behavior of P and total energy? QE version - 5.4.0 Thank you. -- Sudip Kumar Mondal DST-INSPIRE Junior Research Fellow High Pressure Temperature Laboratory Dept. Of Physics/Geological Sciences Jadavpur University
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