[Pw_forum] vc-relax not converge

[Mostafa Youssef]

Dear Nkosinathi,


What is exactly not converging , the electronic minimization, or the ionic?


Few things to note:

1- 90 H2O molecules +ion is 181 nat not 91.
2- It is a bit strange to use mp smearing typical for metals with liquid water. But it is unlikely that this is the cause of the problem. And also the smearing (in Ry units) is very large for an insulating system like water.  Try 0.004 Ry.
3- Why 2Dxy ? For this glassy system I would relax all degrees of freedom.
4- I think ecutrho = 4 ecutwfc is a bit small for PAW potentials. Also it seems 70 Ry is not enough for the Na PP you choose based on the criteria and plot detailed here:

http://materialscloud.org/sssp/results/Na_conv_patt.png




Regards,
Mostaaf
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