***err in fczero...root finding fails

Posted on : November 12, 2015 (Thu) 16:07:08

by Changhoon Lee

Dear Concerned

I have trouble in calcuationg something. I alwasy encountered following error message.
"***err in fczero...root finding fails"
Any comments and helpful comments truly thanks.

Here is my input and specx.f

c---------------------20------------------------------------
go ../data/Bi
aux
8.279245 0.000000 0.000000
-4.139623 7.170036 0.000000
0.000000 0.000000 57.471698
1.000000
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 100 0.023
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Bi 1 1 0.0 3
83 100
Te 1 1 0.0 3
52 100
c------------------------------------------------------------
c natm
15
c------------------------------------------------------------
c atmicx atmtyp
0.0000 0.0000 0.4005 Bi
0.0000 0.0000 0.5995 Bi
0.6667 0.3333 0.7338 Bi
0.3333 0.6667 0.0672 Bi
0.6667 0.3333 0.9328 Bi
0.3333 0.6667 0.2662 Bi
0.0000 0.0000 0.0000 Te
0.0000 0.0000 0.2097 Te
0.6667 0.3333 0.3333 Te
0.3333 0.6667 0.6667 Te
0.0000 0.0000 0.7903 Te
0.6667 0.3333 0.5430 Te
0.3333 0.6667 0.8764 Te
0.6667 0.3333 0.1236 Te
0.3333 0.6667 0.4570 Te


specx.f

implicit real*8 (a-h,o-z)
parameter
& (natmmx=20, ncmpmx=6, msizmx=320, mxlmx=4, nk1x=550, nk3x=25,
& msex=900, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)
c
c--- the following part is used for all cases.
parameter
& (lengx=msex, ndmx=natmmx*(natmmx-1)+1, mxlfac=5-mxlmx,
& lastmx=2900d0/3d0**mxlfac, ntypmx=ncmpmx, nkmx=nk1x+nk3x)
c