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1st row elements

Recommended choice is in bold face:

B_h 700 C_h 700 N_h 700 O_h 700 F_h 700    
B 318 C 400 N 400 O 400 F 400 Ne 343
B_s 250 C_s 273 N_s 250 O_s 250 F_s 250    
For the 1st row elements three PAW versions exist. For most purposes the standard versions should be used. They yield reliable results for cutoffs between 325 and 400 eV, where 370-400 eV are required to accurately predict vibrational properties, but binding geometries and energy differences are well reproduced at 325 eV. The typical bond length errors for first row dimers (N$ _2$, CO, O$ _2$) are about 1% (compared to more accurate DFT calculations, not experiment). The hard pseudopotentials _h give results that are essentially identical to the best DFT calculations presently available (FLAPW, or Gaussian with huge basis sets). The soft potentials are optimised to work around 250-280 eV. They yield very reliable description for most oxides, such as V$ _x$O$ _y$, TiO$ _2$, CeO$ _2$, but fail to describe some structural details in zeolites (i.e. cell parameters, and volume).

For HF and hybrid tpye calculations, we strictly recommend the use of the standard, standard GW, or of the hard potentials. For instance, the $ \tt O\_s$ potential can cause unacceptably large error even in transition metal oxides, even though the potential works reliable at the PBE level.


next up previous contents index
Next: Alkali and alkali-earth elements Up: The PAW potentials Previous: Recommended GW PAW potentials   Contents   Index
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