[CPMD-list] Pt slab calculation error

[Hong Won Keon]

Hello, CPMD users,

 

Thanks to J. Hutter. I could get Pt lattice constant using TM_PBE PPs
7.4776 bohr with k-points 8x8x8

This value is in the middle of experimental value and other DFT code's
value.

Do you think changing k-point makes a big difference in lattice
constant, for example, 4x4x4 or 12x12x12?

 

In addition, I'm trying to calculate Pt slab.

But while running, it met an error. 

 

****************************************

PARAMETER NHX TOO SMALL 176 100

 

PROGRAM STOPS AT SUBROUTINE SETSYS

 

P0_17753 p4_error 999

 

****************************************

What's wrong in my input file?

For reference, I'll attach my input and output file.

 

Thanks in advance, 

 

HONG won keon

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