execution problem with spc calculation

Posted on : July 31, 2007 (Tue) 04:01:38

by bhihi

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.

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.