Re:execution problem with spc calculation

Posted on : July 31, 2007 (Tue) 22:05:46

by akai

If you would like to calculate bloch-spectrum function, you have to specify "spc" instead of "dos".
In this case you need the data for k-points.
Or, if you would like to calculate density of states, then you have to specify "dos" and get rid off the
data that aooear below the line indicated by "k-vector for spc".


>Dear All:
> As a beginer with AKAIKKR,I've got some trouble with the scp calculation.
>when i want to excute my sample inpute file the programe stoped and give this problem in the commande line :
>
> /***********************************************/
>
> forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Re
>ad
>Image PC Routine Line Source
>spexc2.exe 0045EE19 Unknown Unknown Unknown
>spexc2.exe 0045EC31 Unknown Unknown Unknown
>spexc2.exe 0045DE04 Unknown Unknown Unknown
>spexc2.exe 0045E26D Unknown Unknown Unknown
>spexc2.exe 0044BC3F Unknown Unknown Unknown
>spexc2.exe 0044B008 Unknown Unknown Unknown
>spexc2.exe 0042E09F Unknown Unknown Unknown
>spexc2.exe 00433926 Unknown Unknown Unknown
>spexc2.exe 00484009 Unknown Unknown Unknown
>spexc2.exe 00477A04 Unknown Unknown Unknown
>kernel32.dll 77E614C7 Unknown Unknown Unknown
>
> /**************************************************/
>
>for my input file i have this structure :
>
> #*************************************#
>
>
>#----------------------- input data ----------------------------#
># go/ngo/dos/dsp/spc file name
>dos TiO23.inp
>
>#- primitive vector --------------------------------------#
># this aux option is only effective for newest versions of AkaiKKR
> aux
> 1.000000000000 0.000000000000 0.000000000000
> 0.000000000000 1.000000000000 0.000000000000
> 0.000000000000 0.000000000000 0.644100000000
> 8.680600000000
>
>#- edelt ewidth nrl/sra mjw/vbh/vwn mag/nmag/-mag/rvrs/kick ------#
> 0.0010 2.0000 nrl vwn mag
>
>#- init/1st/2nd quit/update 0/1/2/../t/l/m/h/u iteration pmix -#
> 2nd quit h 1 0.0200
>
>#- number of type -----------------------------------------------#
>2
># type components rtin field l_max Z concentration----------#
> O 1 0. 0. 2 8 100.00
> Ti 1 0. 0. 2 22 100.00
>
># number of atoms------------------------------------------------#
>6
>#- position ---------------------------------------------- type -#
> 0.000000000000 0.000000000000 0.000000000000 Ti
> 0.500000000000 0.500000000000 0.500000000000 Ti
> 0.304800000000 0.304800000000 0.000000000000 O
> 0.695200000000 0.695200000000 0.000000000000 O
> 0.195200000000 0.804800000000 0.500000000000 O
> 0.804800000000 0.195200000000 0.500000000000 O
>
>#- k-vectors for spc -----------------------------------------#
>#- ST Gamma -- Delta -- X -----------------------------------#
>0.00000000 0.00000000 0.00000000
>0.02500000 0.00000000 0.00000000
>0.07500000 0.00000000 0.00000000
>0.10000000 0.00000000 0.00000000
>0.12500000 0.00000000 0.00000000
>0.15000000 0.00000000 0.00000000
>0.17500000 0.00000000 0.00000000
>0.20000000 0.00000000 0.00000000
>0.22500000 0.00000000 0.00000000
>0.25000000 0.00000000 0.00000000
>0.27500000 0.00000000 0.00000000
>0.30000000 0.00000000 0.00000000
>0.32500000 0.00000000 0.00000000
>0.35000000 0.00000000 0.00000000
>0.37500000 0.00000000 0.00000000
>0.40000000 0.00000000 0.00000000
>0.42500000 0.00000000 0.00000000
>0.45000000 0.00000000 0.00000000
>0.47500000 0.00000000 0.00000000
>0.50000000 0.00000000 0.00000000
>
> #*******************************************#
>
>Thank you.