[Wien] [wien]lapw2 errors when performing LDA+U calculation
2002jiaxiaowen
2002jiaxiaowen at 163.com
Tue Apr 14 06:12:22 CEST 2009
dear wien2k users
when performing LDA+U calculations I encountered some errors.
To do the LDA+U calculation, I did as follows according the UG:
1 set up a new case ,with the exchange-correlation energy selected as LSDA and the separation energy -6 Ry.
2 In the initialization process, select to perform spin-polarized calculation
3 copy the case.indm and case.inorb from $WIEN2K/SRC_templates to the current case directory
4 edit the case.indm as follows:
-9.0 Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
(I want to add orbital dependent potential only on l=3 orbit of the first atom)
5 edit the case.inorb as follows:
1 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
0 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
After the above 5 steps being finished, I issued the command in the terminal:
runsp_lapw -orb -cc 0.0001 -NI
No errors occurred in the first 2 cycles of SCF
However, when the 3rd SCF, the following errors occurred:
cycle 3 (2009 04 14 11:11:46 CST) (38/97 to go)
> lapw0 (11:11:46) 6.4u 0.2s 0:07.03 95.7% 0+0k 0+2864io 0pf+0w
> orb -up (11:11:53) 0.0u 0.0s 0:00.03 100.0% 0+0k 0+32io 0pf+0w
> orb -dn (11:11:53) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> lapw1 -up -orb (11:11:53) 334.0u 3.7s 5:43.18 98.4% 0+0k 0+2728io 0pf+0w
> lapw1 -dn -orb (11:17:37) 333.5u 4.0s 5:41.38 98.8% 0+0k 0+2712io 0pf+0w
> lapw2 -up (11:23:18) 0.0u 0.0s 0:00.11 100.0% 0+0k 0+280io 0pf+0w
error: command /home/wings/wien2k/lapw2 uplapw2.def failed
> stop error
I do not know where is the wrong?
any help will be appreciated!
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