Dear Mamta,
As suggested by the output, split_norm = 0.15000 could not
generate proper orbital for Zr, you should set PAO.SplitNorm to a
bigger value(bigger than 0.15389). You could also adjust other
parameters.
Don't worry, It's normal for Siesta's basis testing.
Best wishes,
Kuilin
On 5/23/12, mamta chauhan <[email protected]> wrote:
> Dear Sir
>
> When i run Siesta-3.1 for ZrC compound i am getting the following problem.
>
> VLOCAL1: 99.0% of the norm of Vloc inside 4.475 Ry
> VLOCAL1: 99.9% of the norm of Vloc inside 10.198 Ry
> atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.71027
> atom: Maximum radius for r*vlocal+2*Zval: 3.23362
> GHOST: No ghost state for L = 0
> GHOST: No ghost state for L = 1
> GHOST: No ghost state for L = 2
> GHOST: No ghost state for L = 3
>
> KBgen: Kleinman-Bylander projectors:
> l= 0 rc= 3.399411 el= -0.327847 Ekb= 2.269911 kbcos= 0.304958
> l= 1 rc= 3.442172 el= -0.116777 Ekb= 1.751692 kbcos= 0.229427
> l= 2 rc= 3.274292 el= -0.264926 Ekb= -3.766012 kbcos= -0.580786
> l= 3 rc= 3.485470 el= 0.003045 Ekb= -2.171103 kbcos= -0.035619
>
> KBgen: Total number of Kleinman-Bylander projectors: 16
> atom:
> -------------------------------------------------------------------------
>
> atom: SANKEY-TYPE ORBITALS:
> atom: Selected multiple-zeta basis: split
>
> SPLIT: Orbitals with angular momentum L= 0
>
> SPLIT: Basis orbitals for state 5s
>
> SPLIT: PAO cut-off radius determined from an
> SPLIT: energy shift= 0.020000 Ry
>
> izeta = 1
> lambda = 1.000000
> rc = 7.287146
> energy = -0.308606
> kinetic = 0.253640
> potential(screened) = -0.562246
> potential(ionic) = -2.291918
> WARNING: Minimum split_norm parameter: 0.15389. Will not be able to
> generate orbital with split_norm = 0.15000
> See manual for new split options
> See manual for new split options
> ERROR STOP from Node: 0
> ERROR STOP from Node: 0
>
> Kindly help me in resolving the problem.
>
> Thanks
> Mamta
>
