line 203 of file source/readin.f

Posted on : May 22, 2017 (Mon) 21:41:18

by sellam abdellah

Dear Professeur

I tried to run Akai kkr for CuO monoclinic but i have this error:

At line 203 of file source/readin.f
Fortran runtime error: Bad real number in item 1 of list input

there is my input file:

c----------------------CuO----------------------------------
go data/cuo
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sm 8.867 , 1.085,0.723 , 90 ,99.54 , 90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra pbe mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 100 0.035
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Cu 4 1 0.0 2 29 100
O 4 1 0.0 2 8 100

c------------------------------------------------------------
c natm
8
c------------------------------------------------------------
c atmicx atmtyp
O.25 0.25 0 Cu
0 0.0816 0.25 O

c------------------------------------------------------------

Thank you