[Wien] Problem in LDA+U calculation

View previous topic View next topic Go down

[Wien] Problem in LDA+U calculation

Post by Algerien1970 on Mon 29 Jun - 13:35

Hena Das Mon, 25 Jun 2012 15:45:20 +0000
Dear All,

I am doing a scf calculation for a particular non-collinear spin configuration.
A am using LDA+U method. When I use the following case.inorb and case.indmc
files:
-----------case.inorb-------------


1 3 0           nmod, natorb, ipr
PRATT 1.0      BROYD/PRATT, mixing
1 1 3
2 1 3
3 1 2
1 nsic 0..AMF, 1..SIC, 2..HFM
0.65 0.07 U J (Ry)
0.65 0.07
0.45 0.07


-----------case.indmc--------


-9.           Emin cutoff energy
3            number of atoms for which density matrix is calculated
1 1 3       index of 1st atom, number of L's, L1
2 1 3      dtto for 2nd atom, repeat NATOM times
3 1 2     index of 1st atom, number of L's, L1
0 0         r-index, (l,s)index


the program executes properly without any error. However when I use the other
set of case.inorb and case.indmc files:


-----------case.inorb---------

    
1 3 0               nmod, natorb, ipr
PRATT 1.0          BROYD/PRATT, mixing
1 2 3 2
2 2 3 2
3 1 2
1                        nsic 0..AMF, 1..SIC, 2..HFM
0.65 0.07
0.45 0.07 U J (Ry)
0.65 0.07
0.45 0.07
0.45 0.07


----------case.indmc----------


-9.               Emin cutoff energy
3                 number of atoms for which density matrix is calculated
1 2 3 2        index of 1st atom, number of L's, L1
2 2 3 2        dtto for 2nd atom, repeat NATOM times
3 1 2           index of 1st atom, number of L's, L1
0 0             r-index, (l,s)index


the program stops by giving the error: error in Vorb. It is not writing
case.vorbup/dn files. In the next set I just use U at the d states as well as
at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve
this problem.

Waiting for suggestions.

Best,
Hena

To see the answear clik on the link below :



[You must be registered and logged in to see this link.]


avatar
Algerien1970
Forum Manager
Forum Manager

Messages : 485
Date d'inscription : 2015-05-14

http://wien2k.forumalgerie.net

Back to top Go down

View previous topic View next topic Back to top

- Similar topics

 
Permissions in this forum:
You cannot reply to topics in this forum