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<div>Hi
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<div>In the following steps I want to become sure about understanding your
answers.
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<div>For checking my calculations I did as below
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<div>1. Performed scf calculations for my material with arbitary cell
parameters(around experimental value), with fix but small
k-points(8x8x1 for 2D sample). Then try to use different ecutwfc & its
corresponding ecutrho to achieve convergency in energy
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<div>2. Then I used achievd ecutwfc & ecutrho in vc-rx to get optimized
cell parameters & atomic positions. Again with small k-points.
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<div>3. Finally did scf calculation again with these calculated
parameters & chech energy convergency vs k-points.
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<div>you said that you have choose high ecutwfc or ecutrho (depend on your
pps) in vc-rx .(?) if I do it would I have to use this high ecut wfc in
other steps such as phonon calculations?
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<div>By the way pbe pps are ultra soft but if you check C.pbe-van
_bm.UPF you will see that suggested ecutwfc & ecut rho is 25,100
respectively(?)
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<div>Best Regards
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<div>Mehrnaz
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<div>Iran University Of science & Technology
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