[Wien] PBESol is not generating atomic configuration for Li

[Peter Blaha]

The problem comes from the fact that the spin-dn density further away 
from the nucleus goes to zero.

We will change a cutoff parameter to fix this in the next release. In 
the meantime, follow the suggestions from Fabien Tran.

On 5/18/19 10:12 AM, Dr. K. C. Bhamu wrote:
> Dear Wien2k users,
> 
> I am initializing a case containing Li and H.
> The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am 
> not getting any atomic configuration and it is empty on terminal.
> The error is
> Atomic configuration for atom: Li2   Z=   3.00
>               >>> nothing is written here!! while in case of other 
> approaches atomic configuration is written for 1s and 2s states
> 
> ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007
> You have to change your atomic configuration in pbe.inst
>   atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
>   atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
>  >   inputfiles prepared    (13:39:37)
>   inputfiles prepared
>   next is kgen
>    NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>   length of reciprocal lattice vectors:   0.827   0.827   0.827  10.000  
> 10.000  10.000
>    Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>            35  k-points generated, ndiv=          10          10          10
> KGEN ENDS
>   next is dstart
>  >   dstart  -p    (13:39:37) running dstart in single mode
> forrtl: severe (24): end-of-file during read, unit 81, file 
> /home/kcbhamu/pbe/pbe.rsp
> Image              PC                Routine            Line        Source
> dstart             00000000004232C7  Unknown               Unknown  Unknown
> dstart             0000000000444603  Unknown               Unknown  Unknown
> dstart             000000000040B1EB  init_                     158  init.F
> dstart             00000000004096CB  MAIN__                     19  dstart.F
> dstart             0000000000402FDE  Unknown               Unknown  Unknown
> libc.so.6          00001510F641CB97  Unknown               Unknown  Unknown
> dstart             0000000000402EEA  Unknown               Unknown  Unknown
> 0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w
> error: command   /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def   
> failed
>   n stop error n
> 
> 
> Any hint or help will be appreciated.
> 
> 
> regards
> Bhamu
> 
> 
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> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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