[Wien] U correction in Heusler alloys

[Hong Jiang]

Hi,

If you want to apply U only for the first atom, then indmc and inorb 
should be as follows

inorb:

   1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
   1 1 2                          iatom nlorb, lorb
   1                              nsic 0..AFM, 1..SIC, 2..HFM
    0.52 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J 
and J=0

indmc:

-9.                      Emin cutoff energy
  1                       number of atoms for which density matrix is 
calculated
  1  1  2      index of 1st atom, number of L's, L1
  0 0           r-index, (l,s)index

Good luck!
     Hong



? 2013/8/2 20:00, idris.09 idris ??:
> Dear users i am not able to construct the .indmc, .indm and .inorb 
> files for Heusler alloys.
> My system has four atoms and i want to apply U correction at first 
> atom, i tried to edit the template which is for two atoms accordingly 
> for four atoms but i failed to correctly construct these.
>
>
> i got the error like
>
>    cycle 1 	(Fri Aug  2 17:08:28 IST 2013) 	(40/99 to go)
>
> >   lapw0 	(17:08:28)  WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
>   WARNING: The EFG-MATRIX is a NULLMATRIX !
> 8.7u 0.1s 0:08.84 100.0% 0+0k 0+2008io 0pf+0w
> >   lapw1  -up    -c	(17:08:37) 140.9u 7.5s 2:29.17 99.5% 0+0k 0+297136io 0pf+0w
> >   lapw1  -dn    -c	(17:11:06) 141.7u 7.0s 2:29.25 99.7% 0+0k 0+295944io 0pf+0w
> >   lapwso -up -orb  -c	(17:13:35) 29.0u 1.9s 0:33.34 92.8% 0+0k 6968+912072io 37pf+0w
> >   lapw2 -up    -c -so	(17:14:09) 100.4u 1.8s 1:42.36 99.9% 0+0k 0+3472io 0pf+0w
> >   lapw2 -dn    -c -so	(17:15:51) 101.6u 1.7s 1:43.50 99.9% 0+0k 0+3400io 0pf+0w
> >   lapwdm -up  -c -so	(17:17:35) 13.5u 0.4s 0:14.13 99.1% 0+0k 4240+144io 22pf+0w
> >   lcore -up	(17:17:49) 0.0u 0.0s 0:00.04 125.0% 0+0k 0+456io 0pf+0w
> >   lcore -dn	(17:17:49) 0.0u 0.0s 0:00.04 125.0% 0+0k 0+456io 0pf+0w
> >   mixer  -orb	(17:17:49)  INFO: LM-LIST in CLMSUM changed in MIXER
>   INFO: LM-LIST in CLMSUM changed in MIXER
>   INFO: LM-LIST in CLMSUM changed in MIXER
>   INFO: LM-LIST in CLMSUM changed in MIXER
>   Note: k-list has changed
> 0.1u 0.1s 0:00.22 104.5% 0+0k 0+3544io 0pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0001 0
>      cycle 2 	(Fri Aug  2 17:17:49 IST 2013) 	(39/98 to go)
>
> >   lapw0 	(17:17:49) 8.9u 0.1s 0:09.04 100.0% 0+0k 0+2528io 0pf+0w
> >   orb -up 	(17:17:58) 0.0u 0.0s 0:00.06 16.6% 0+0k 2336+24io 13pf+0w
> error: command   /home/idris/Desktop/wien2k12/orb uporb.def   failed
>
> >   stop error
>
>
>
>
> i am attaching the required .indmc, .indm and .inorb files with this mail.
> Now i need your advice and help, what should i do to avoid the errors.
> please suggest me the solution.
> With regards
>
> Idris Hamid
>
>
>
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