[交流] 在线答疑:Wien2k的问题

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!

check if there was strong oscilation of the 4f element charge, see NTO*** and
QTL***. For the 4f narrow band, you may need to use a small mixing parameter,
e.g 0.02 or even less, or Fermi broadening. In addition, the 4f orbital
symmetry may also be of a concern: sometimes the symmetry needs to be
lowered when working with LDA+U.

Originally posted by fansw1129 at 2008-12-2 20:42:
估计是编译器没有装好