[CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?
Jingyun Ye
jingyu... at gmail.com
Mon Mar 10 17:08:02 UTC 2014
Hi, Juerg
1. Yes, I use PAW with PBE and the calculations are converged (cutoff=400
eV)
2. There are only part of elements with TZVP-MOLOPT basis set in
BASIS_MOLOPT file, where can I find the basis set for other element, such
as Zr.
3. Yes, the default is around 10. What is the range of potential in the
manual? Looks like we can estimate the R_cutoff value by ourselves.
Range of potential. The cutoff will be 2 times this value [Edit]
This optional keyword cannot be repeated and it expects precisely
one real.
Default value: 1.05835442E+01
4. You mean the setting:
QS
EPS_DEFAULT 1.0E-12
SCF
EPS_SCF 1.0E-07
MAX_DR 1.0E-03
MAX_FORCE 1.0E-03
RMS_DR 1.0E-03
RMS_FORCE 1.0E-03
MAX_ITER 200
5. The 40 Ry for cutoff is the default and 50 Ry is very accurate which
suggested in the manual.
I will try these suggestion and report my result here after I tested.
Thanks very much for your help.
Best.
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