***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

[Re:01] ***err in fczero...root finding fails

Posted on : November 13, 2015 (Fri) 11:20:07

by Hitoshi GOMI

Hello Changhoon,

In your input file, atomic position is given by cartesian coordinate,
but I guess it should be fractional coordinate.

Also, there are two crystallographically independent Te site (Te1 and Te2).

Hitoshi

c-----------------------------------------------------------
go data/Bi6Te9
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 8.279245, 6.941659, , , , ,
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
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Bi 1 1 0.0 2
83 100
Te1 1 1 0.0 2
52 100
Te2 1 1 0.0 2
52 100
c------------------------------------------------------------
c natm
15
c------------------------------------------------------------
c atmicx atmtyp
0.0000a 0.0000b 0.4005c Bi
0.0000a 0.0000b 0.5995c Bi
0.6667a 0.3333b 0.7338c Bi
0.3333a 0.6667b 0.0672c Bi
0.6667a 0.3333b 0.9328c Bi
0.3333a 0.6667b 0.2662c Bi
0.0000a 0.0000b 0.0000c Te1
0.6667a 0.3333b 0.3333c Te1
0.3333a 0.6667b 0.6667c Te1
0.0000a 0.0000b 0.2097c Te2
0.0000a 0.0000b 0.7903c Te2
0.6667a 0.3333b 0.5430c Te2
0.3333a 0.6667b 0.8764c Te2
0.6667a 0.3333b 0.1236c Te2
0.3333a 0.6667b 0.4570c Te2
c------------------------------------------------------------