Problems while running SCF or other basic tasks

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#1 | error message: inwint datum

Mon Mar 11, 2024 3:18 pm

bailing80

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Posts:	4
Registered since:	03.11.2024

Dear developers,

I am doing a scf calculation about metal Rb with SOC. Here is my input-generator file

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bcc Niobium
 
&input film=f  cartesian=f cal_symm=t/
 
&lattice latsys='cI' a0=1.8897269 a=3.324 /
 
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41 0.0 0.0 0.0
 
&soc 0.0 0.0 /
 
&atom element="Nb" rmt=2.3 jri=981 lmax=12 lnonsph=6 /
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 /
 
&end /
 

After I change itmax=29 in inp and run fleur.x, the output file shows the following message:

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  ordered stars:  T
inwint
 

it seems that there is something wrong with the first electronic step. What should I do to fix the mistake?
Hope for your help.

Best regards,
Ling Bai

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#2 | RE: error message: inwint datum

Tue Mar 12, 2024 6:59 pm (Last edited: Tue Mar 12, 2024 7:00 pm)

Dear Ling Bai,

Could you paste the actual FLEUR input file that you use, not the inpgen input file?

The inwint error message essentially hints at a messed-up the potential. This may, for example, be due to a ghost band. You are using an old FLEUR version where we had a rather aggressive parameter setup. In your case it may be that you need local orbitals for the 4p states and that you cannot really describe them as code electrons. I would like to have a look at the FLEUR input file to see whether this assumption about your setup is correct. You might also have a look at how many core electrons are extended to beyond the MT sphere boundary. Just "grep lost out" to get that data. Everything above 0.01 electrons may be problematic.

Best, Gregor.

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#3 | RE: error message: inwint datum

Wed Mar 13, 2024 2:39 am

bailing80

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Posts:	4
Registered since:	03.11.2024

Dear Gregor,

Yes, I use v26 version.
Here is my inp file.

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strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
bcc Niobium                                                                     
any any ,invs=T,zrfs=F,invs2=F,jspins=1,l_noco=F,l_J=F
    -3.14072611     3.14072611     3.14072611
     3.14072611    -3.14072611     3.14072611
     3.14072611     3.14072611    -3.14072611    -3.14072611     1.00000000
pbe    non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
    
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**********************************
Nb  41   12   12  981  2.300000  0.014000
    
 1,force =T,nlo= 0,llo=
  0.000000  0.000000  0.000000  4.000000
**********************************
 15.000000 12.500000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd=   0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=F
  6
  1  0
Window # 1
  -0.80000   1.00000   5.00000
   5.00000 =kmax
gauss=F   0.00050tria=F
  0.000000  0.000000,l_soc=T,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=29,maxiter= 99,imix= 7,alpha=0.0500,spinf=  2.00
swsp=F  0.00
lflip=F  1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0     0.00     0.00     0.00     0.00,nstm=0,tworkf=  0.000000
 
iplot=F,score=F,plpot=F,band=F
  0  0.000000  0.000000,nnne=  0,pallst=F
xa=   2.00000,thetad= 330.00000,epsdisp=   0.00001,epsforce=   0.00001
relax 111
emin_dos=  -0.50000,emax_dos=   0.50000,sig_dos=   0.01500
nkpt=  218,nx=25,ny=25,nz=25
 

After I "grep lost out", I get

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[lbai@a01 1-scf]$ grep lost out 
          0.34058072  electrons lost from core.
 

It is really above 0.01.
I add ' lo="4s 4p" ' in inp_Rh and rerun the task. It run successfully this time.
Many thanks for your help!

Best regards,
Ling Bai

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#4 | RE: error message: inwint datum

Wed Mar 13, 2024 9:03 am

Dear Gregor,

I'd like to add some information.
I use the version v26e, need to construct MLWFs with SOC and calculate the Pauli spin matrices for Wannier interpolation.
But as far as I know, v26e does not support local orbitals.
I am wondering if there is reasonable to add 'lo=' in my inpgen input file?

Best regards,
Ling Bai

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#5 | RE: error message: inwint datum

Thu Mar 14, 2024 2:24 pm

Gregor

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Posts:	175
Registered since:	04.07.2021

Dear bailing80,

Also version v0.26 supports the use of local orbitals, though it is slightly less user friendly than in the newer FLEUR versions.

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0.34058072  electrons lost from core.

That is a gigantic amount of core electrons reaching out of the MT sphere. You have to remove the highest core electron states from the core electron treatment and add them to the valence electron treatment.

If you want to avoid using local orbitals, it may also be an option to move the conventional LAPW energy parameter for the respective l-channel down to the states in question. At least, if you don't have other valence electrons with the same l-character. You can set the energy parameters in the 'enpara' file.

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#6 | RE: error message: inwint datum

Tue Mar 19, 2024 5:19 am

Dear Gregor,

Thanks for your reply.
I will try to calculate according to your suggestion.

Best regards,
Ling Bai

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Error in the calculation of spin spiral energy, really need your help, plz~ �