Dear developers,

I want to do a noncollinear calculation about the Mn3Ge with Fe doping { (Mn1-xFex)3Ge } using the virtual crystal approximation (v26e version).

Here is my input-generator file with x = 0.6 in (Mn1-xFex)3Ge.
#######################################
(Mn1-xFex)3Ge

&input film=f cartesian=f cal_symm=t /

5.3379998207025503 0.0000000000000000 0.0000000000000000
-2.6689999103512752 4.6228434501251874 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.3147997856000000
1.889726125
1 1 1

8
25.01 0.8330000125000000 0.6660000250000000 0.2500000000000000
25.02 0.3339999750000000 0.1669999875000000 0.2500000000000000
25.03 0.8330000125000000 0.1669999875000000 0.2500000000000000
25.04 0.1669999875000000 0.3339999750000000 0.7500000000000000
25.05 0.6660000250000000 0.8330000125000000 0.7500000000000000
25.06 0.1669999875000000 0.8330000125000000 0.7500000000000000
32 0.3333333333333333 0.6666666666666666 0.2500000000000000
32 0.6666666666666667 0.3333333333333334 0.7500000000000000

&soc 0.0 0.0 /

&atom element="Mn" id=25.01 bmu=3.0 /
&atom element="Mn" id=25.02 bmu=3.0 /
&atom element="Mn" id=25.03 bmu=3.0 /
&atom element="Mn" id=25.04 bmu=3.0 /
&atom element="Mn" id=25.05 bmu=3.0 /
&atom element="Mn" id=25.06 bmu=3.0 /
&atom element="Ge" id=32 bmu=0.0 /

&kpt div1=12 div2=12 div3=12 /

&end /
##################################

Here is vca.in file.
##################################
1 0.6
2 0.6
3 0.6
4 0.6
5 0.6
6 0.6
##################################


After finishing a electronic step, an inwint error has occured.

now 861 instead of 861
now 862 instead of 862
now 863 instead of 863
now 864 instead of 864
inwint
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
fleur.x 0000000000AEEB55 Unknown Unknown Unknown
fleur.x 0000000000AEC777 Unknown Unknown Unknown
fleur.x 0000000000A88224 Unknown Unknown Unknown
fleur.x 0000000000A88036 Unknown Unknown Unknown
fleur.x 0000000000A0DE76 Unknown Unknown Unknown
fleur.x 0000000000A1474E Unknown Unknown Unknown
libpthread.so.0 00002ABCDCA01630 Unknown Unknown Unknown


What's wrong with my calculation ?
Should be noted that this error occurred for some doping [e.g. the above system with x = 0.6, or x = others], but not for x = 0, 0.1,0.2 and so on.
Thank you very much.

Best wishes
xdzhou

Dear developers，

Thank your very much for your valuable time and quick reply.
The first iteration is finished, but the charge density is too big and seems unreasonable.

l_ss=F,l_mperp=F,l_constr=F,l_disp=F,sso_opt=FFT
----> distance of charge densities for spin 1 it= 1: 115.425684 me/bohr**3
----> distance of charge densities for spin 2 it= 1: 95.852274 me/bohr**3
----> distance of charge densities for spin 3 it= 1: 0.828353 me/bohr**3
----> distance of charge densities for it= 1: 205.064444 me/bohr**3
----> distance of spin densities for it= 1: 54.498328 me/bohr**3

Then the error accurred at the second step.

Best wishes
xdzhou

It might depend a bit how the calculations are done. When you start directly with +0.6 electrons in vca.in in the 1st iteration, the perturbation can be too large. I would first converge for +0.1, then take the converged density, remove the mixing history, increase to 0.2, converge again etc. till you reach 0.6. I tried this for a simplified setting without SOC and it worked quite well.

This error was solved following your method, thank your very much for your kind answers.