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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