Re:err in laguer...no convergence

Posted on : May 09, 2007 (Wed) 01:43:43

by BOUDA

>This error occur when calculating the system of Fe Mo Sr_2 O_6.I get the input file by using XtalEdit with No.139 space group.The latest version of AkaiKKR is used.Here is the input and part of the output files.Thank you for your help!
>
>#----------------------- input data ----------------------------#
># go/ngo/dos/dsp/spc file name
> go data/Mo100Nb0_mag
>
>#- primitive vector --------------------------------------#
># this aux option is only effective for newest versions of AkaiKKR
> aux
> -0.500000000000 0.500000000000 0.709478009654
> 0.500000000000 -0.500000000000 0.709478009654
> 0.500000000000 0.500000000000 -0.709478009654
> 10.531253961751
>
>#- edelt ewidth nrl/sra mjw/vbh/vwn mag/nmag/-mag/rvrs/kick ------#
> 0.0010 1.0000 sra vwn mag
>
>#- init/1st/2nd quit/update 0/1/2/../t/l/m/h/u iteration pmix -#
> init update 0 40 0.02000
>
>#- number of type -----------------------------------------------#
>4
># type components rtin field l_max Z concentration----------#
> Fe 1 0 0.00 3 26 100.00
> Mo 1 0 0.00 3 42 100.00
> Sr 1 0 0.00 3 38 100.00
> O 1 0 0.00 2 8 100.00
># number of atoms------------------------------------------------#
> 10
>#- position ---------------------------------------------- type -#
> 0.000000000000a 0.000000000000b 0.000000000000c Fe
> 0.500000000000a 0.500000000000b 0.000000000000c Mo
> 0.750000000000a 0.250000000000b 0.500000000000c Sr
> 1.250000000000a 0.750000000000b 0.500000000000c Sr
> 0.235000000000a 0.235000000000b 0.000000000000c O
> -0.235000000000a -0.235000000000b -0.000000000000c O
> 0.248000000000a 0.248000000000b 0.496000000000c O
> -0.248000000000a 0.248000000000b 0.000000000000c O
> 0.248000000000a -0.248000000000b 0.000000000000c O
> -0.248000000000a -0.248000000000b -0.496000000000c O
>
>
>
>
>output:
>
>
> ***** self-consistent iteration starts *****
> Fe Mo Sr_2 O_6
> ***msg in cstate...corelevel near ebtm found for nclr= 38
> ***msg in cstate...corelevel near ebtm found for nclr= 38
> itr= 1 neu= 3.9508 moment= 0.0015 te= -24199.0968763 err= 1.327
> itr= 2 neu= 9.9069 moment= 0.0109 te= -24211.8490371 err= 1.181
> itr= 3 neu= -0.0128 moment= 0.0019 te= -24225.1433037 err= 0.539
> itr= 4 neu= -0.1361 moment= -0.0023 te= -24225.4799627 err= 0.533
> itr= 5 neu= -0.0511 moment= -0.0001 te= -24228.4468500 err= 0.283
> itr= 6 neu= 0.0051 moment= -0.0016 te= -24228.9485671 err= 0.354
> itr= 7 neu= 1.9256 moment= -0.0752 te= -24227.5369258 err= 0.344
> itr= 8 neu= 0.0033 moment= -0.0025 te= -24229.6370909 err= 0.181
> itr= 9 neu= -0.0193 moment= -0.0020 te= -24229.6917229 err= 0.171
> itr= 10 neu= 0.0061 moment= -0.0019 te= -24229.7023622 err= 0.118
> itr= 11 neu= 1.8898 moment= -0.1684 te= -24229.8447255 err= -0.127
> itr= 12 neu= 1.9070 moment= -0.1863 te= -24229.4838936 err= -0.152
> itr= 13 neu= -0.0230 moment= -0.0129 te= -24229.8716861 err= -0.165
> itr= 14 neu= -0.0619 moment= -0.0103 te= -24229.8816824 err= -0.237
> itr= 15 neu= -0.0645 moment= -0.0103 te= -24229.8976220 err= -0.317
> itr= 16 neu= -0.0524 moment= -0.0107 te= -24229.8993330 err= -0.386
> itr= 17 neu= -0.0377 moment= -0.0093 te= -24229.9014597 err= -0.432
> itr= 18 neu= -0.0266 moment= -0.0067 te= -24229.9066314 err= -0.462
> ***err in laguer...no convergence


hallo try to use more iteration (e.g replace 40 with 400)
good kkring