[CP2K-user] [CP2K:18524] PW cutoff determination for aqueous system

[Rajorshi Chattopadhyay]

Hello all,

I am trying to run AIMD simulations with a box containing water and La+3
ion (net charge +3). I have done an energy convergence test as mentioned in
a previous discussion. The results are as follows:

Cutoff

Rel cutoff

Energy

Charge

200

200

-1479.12144663111371

3.0001076208

300

300

-1479.04319059475324

3.0000001878

400

400

-1479.02723340271655

2.9999999983

500

500

-1479.02438781296655

2.9999999495

600

600

-1479.02417065297800

2.9999999885

700

700

-1479.02386062640312

2.9999999880

800

800

-1479.02394157188951

2.9999999934

900

900

-1479.02387722893354

2.9999999825

1000

1000

-1479.02390064546512

2.9999999922







Cutoff

Rel cutoff

Energy

Charge

1000

30

-1479.02482154760651

2.9999999769



40

-1479.02395654562406

2.9999999781



60

-1479.02384588278346

2.9999999882



80

-1479.02392425354356

2.9999999783



100

-1479.02388590916007

2.9999999797



500

-1479.02378029727311

2.9999999871



1000

-1479.023810336304450

 2.9999999969

>From the data, it seems that 700,60 should be a good choice for production
calculations.
However, I have two questions:
1. The difference between the charge of the system and the total charge on
the grids is more than 10**-8. Is this ok ?
2. I see energy convergence only till 3 decimal places. Is this tight
enough ?

I have attached the input script and initial coordinates with this email. I
thank you in advance for your suggestions/help.


-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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