[Re:02] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 24, 2014 (Mon) 05:20:10

by bibicha

Hi Hitoshi

First of all thank you for your answer.

this is the first part of my specx.f:

--------------------------------------------------------------------

implicit real*8 (a-h,o-z)
parameter

& (natmmx=22, ncmpmx=12, msizmx=198, mxlmx=4, nk1x=550, nk3x=21,

& msex=201, 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)


and this is my input:

go fes

fcc 5.32, , , , , ,

0.001 2.5 nrl mjw mag
init
update 5 200 0.01

2

Fe 1 0 0 3 26 100

S 1 0 0 2 16 100

8

2.6600a 0.0000b 0.0000c S

0.0000a 2.6600b 0.0000c S

2.6600a 5.3200b 0.0000c S

5.3200a 2.6600b 0.0000c S

0.7849a 0.7849b 0.0000c Fe

1.8783a 3.4303b 0.0000c Fe

3.4490a 1.8751b 0.0000c Fe

4.5351a 4.5351b 0.0000c Fe


the structrure on which I work is Fe2S, the unit cell is a square with 8 atoms.

I manually calculated the positions I do not know if the code can relax, is that possible?

Bibicha