Dear all, In tests a normal DFT calculations with Si, I noticed that QE 6.0 and 6.1 gives exactly same total energy with 6.0 and 6.1 (-15.75190880 Ry), but with QE 6.2.1, the total energy is -15.75191309Ry. I tested this on two different machines with different compilers, the results are the same across all of them (at least to last digit). I did some tests on larger systems also and found even larger difference. This 1e-5 Ry order of difference is not negligible. Is there anything introduced in 6.2 leads to this difference? Thanks very much.
Best regards, Feng The input file is attached: ==================== &control calculation='scf' outdir='./tmp' prefix='si' wf_collect = .true., / &system ibrav=2, celldm(1) = 10.263, nat=2, ntyp= 1, ecutwfc = 40, / &electrons mixing_mode='plain' mixing_beta = 0.7, conv_thr = 1.0d-10, / ATOMIC_SPECIES Si 1.0 Si_ONCV_PBE-1.1.upf ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS (automatic) 4 4 4 0 0 0 ============== -------------------------------------------------- Dr. Feng Wu Postdoctoral researcher Department of Chemistry and Biochemistry University of California, Santa Cruz Phone: 831-459-2874
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