[Wien] help for relaxtation

[morteza jamal]

Drar Marks
I am working the MnAs compound(it is spin-polarized).I
have made a surface of "MnAs" with 9 layers and 20
bohr vacuum then i relaxed it(Rmt*kmax=8 and kgen=333
my method=PORT)
now, i add 4 layers to the relaxed MnAs surface with 9
layers and make a surface with 13 layers.i use the
method as follow for relaxing.

Rm*kmax=8 and kgen=600
1-runsp_lapw -I -p -i 99 -cc 0.01
2-runsp_lapw -I -p -i 99 -cc 0.0001 -in1new 1
3-runsp_lapw -I -i 99 -p -cc 0.00001 -ec 0.000025
-in1new 1
4-runsp_lapw -I -fc 0.75 -i 99 -in1new 1 -p

i think with  -cc 0.00001 and -ec 0000.25 command the
convergency of my system is very good.

 5-min_lapw -i 90 -s 2 -p -sp    with PORT method

but my system dosn't relax.
there is a WARNING in MnAs.outputM( inconsistencies
energy and force).

Please help me to solve this problem.
your's
M.jamal



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