***err in specx...msizmx too small

Posted on : July 11, 2015 (Sat) 09:24:49

by Olidereus

Hello i got this error while trying to run my akai kkr code, my compound is GdSn2 and my xband out is :
go data/GdSn2 bso 8.367706677427,0.976287262873,3.704516711834,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update 5 1000 0.024
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Gd 1 0 0.0 3 64 100
Sn_1 1 0 0.0 2 50 100
Sn_2 1 0 0.0 2 50 100
6
0.00000000 1.48180668 0.24407182 Gd
0.00000000 2.22271003 0.73221545 Gd
0.00000000 0.22227100 0.24407182 Sn_1
0.00000000 3.48224571 0.73221545 Sn_1
0.00000000 2.77838753 0.24407182 Sn_2
0.00000000 0.92612918 0.73221545 Sn_2

I tried refering to the table 2 on the akai manual but it's not working. hope to get my problem solved and thank you for your time

[Re:01] ***err in specx...msizmx too small

Posted on : July 12, 2015 (Sun) 04:10:53

by Hitoshi

Hello Olidereus,

I cannot reproduce your result.
Please show me your parameters in the specx.f.

Hitoshi

[Re:02] ***err in specx...msizmx too small

Posted on : July 12, 2015 (Sun) 07:05:05

by Olidereus

thanks it was a specfx error forgot to update the file