The ABINIT Users Mailing List ( CLOSED )

[Yu Chol Jun <yucj@ghi.rwth-aachen.de>]

Dear Prof. Xavier Gonze,

thank you very much for your valuable trick.

Xavier Gonze wrote:
> On 23 May 2007, at 16:04, Yu Chol Jun wrote:
> Same trick : declare the adequate number of electrons with "nband"  and 
> "occ" , complete the charge
> balance with "charge". Then, compute the electronic ground state. You  
> might get H+ , if the ground state does not put charge (or little) on your H nucleus.

I already tried to calculate the total energy of H+ by using 'charge = 
+1' in hydrgen atom, but the following error was occured

> inkpts : istwfk preprocessed, gives following first values (max. 6): 2
>  chkneu : initialized the occupation numbers for occopt=    4
>     spin-unpolarized case :
>   0.00
>
>  chkneu: nelect_occ=  0.00000000E+00, zval=  0.50000000E-05,
>          and input value of charge=  0.10000000000000E+01,
>    nelec_occ is computed from occ and wtk
>    zval is nominal charge of all nuclei, computed from zion (read in psp),
>    charge is an input variable (usually 0).
>
>  ERROR - These must obey zval-nelect_occ=charge to better than 0.10E-07
>  This is not the case.
>    Action : check input file for occ,wtk, and charge.
>    Note that wtk is NOT automatically normalized when occopt=2,
>    but IS automatically normalized otherwise.

Here is the input file.
>   ecut  30.0
>
>  toldfe  1.0d-7
>  prtgeo  1
>  occopt  4
>  diemac  1.0
>  diemix  1/3
>  isecur -2
>   nband  1
>     occ  0
>  charge +1
>
>     kpt  0 0 0
>     wtk  1.0
>   nstep  30
>     ixc  15
>
>   acell  3*14.0
>   rprim  1.0 0.0 0.0
>          0.0 1.0 0.0
>          0.0 0.0 1.0
>
>  ntypat  1
>   znucl  1
>   natom  1
>   typat  1
>   xcart  3*7.0

Looking forward to replying.

Best regards.

Yu.