[Pw_forum] Convergence

[Максим Арсентьев]

Dear all,

I'm trying to calculate difference in total energy of two structures of TM
silicate, but every time get different result.
I used internal optimization "relax" and then "vc-relax", only "vc-relax"
etot_conv_thr 1.0d-4, 1.0d-5, 1.0d-3
force conv threshold 1.0d-3
Cell factor 1.5, 2.0, omit cell factor
I found two papers where these results differ from each other and from mine
results
Any help?

Thank you
Maxim
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