***err in cstate...no convergence***

Posted on : July 30, 2015 (Thu) 07:50:23

by Ismail

Might need some help for this compounds please HoZn i got ***err in cstate...no convergence*** here is my input.
c--------input data---------

go data/HoZn

c-----------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.532782742517,1,1,90,90,90,
c---------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.3 sra mjw mag 2nd
c--------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 2 450 0.024
c---------------------------------------------------------
c ntyp
2
c--------------------------------------------
c type ncmp rmt field l_max anclr conc
Ho 1 0 0 3 67 100
Zn 1 0 0 2 30 100
c-----------------------------------------------------
c natm
2
c---------------------------------------------------
c atmicx atmtyp
0.0 0.0 0.0 Ho
0.5 0.5 0.5 Zn

[Re:01] ***err in cstate...no convergence***

Posted on : July 30, 2015 (Thu) 07:52:06

by Ismail

and here is my specx.f just in case


implicit real*8 (a-h,o-z)
parameter
& (natmmx=2, ncmpmx=2, msizmx=25, mxlmx=4, nk1x=550, nk3x=25,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)