Re:Re: [Wien] ［wien]lapw2 errors when performing LDA+U calculation

[2002jiaxiaowen]

I have known that the problem was related to my special calculation case.
I tested other cases and found no errors.
Your message helps me get clear about this.
I will look into where on earth the problem is.
Thank you very much. 




在2009-04-14，"Hua Wu" <wu at ph2.uni-koeln.de> 写道：
>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.  -- H. Wu
>
>On Tuesday 14 April 2009 06:12, 2002jiaxiaowen wrote:
>> 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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