bailing80

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03.11.2024

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- bailing80 has written a new post "error message: inwint" 03.19.2024
  
  Dear Gregor,
  
  Thanks for your reply.
  I will try to calculate according to your suggestion.
  
  Best regards,
  Ling Bai

bailing80 has written a new post "error message: inwint" 03.13.2024

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

bailing80 has written a new post "error message: inwint" 03.13.2024

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
    
  1
**********************************
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

- bailing80 has created the topic "error message: inwint". 03.11.2024