[Wien] Problems of Error of charge leakage when calculating the effective U

[晨晨]

Dear WIEN2k experts and users,

I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to calculate the effective U of Fe in Fe3Al, following the note “Calculating the effective U in APW methods. NiO” by Georg K.H. Madsen and Pavel Novak. When runsp the constrained calculation, the following messages and error appeared:

LAPW0 END

LAPW1 END

LAPW1 END

LAPW2 END

LAPW2 END

CORE  END

CORE  END

ERROR: NEC01 charge leakage too large
Could you please help me to check which part of my modification went wrong. Thank you for your reply in advance.
The specific procedures and related files are as follows:

1. The supercell of Fe3Al has been modified the first Fe. Then run x sgroup and copy case.struct_sgroup to case.struct. 

2. Modify inst so that the part of the first Fe looks like:

  Fe

Ar 3

3, 2,2.0  P

3, 2,2.0  P

3,-3,2.5  P

3,-3,0.0  P

4,-1,1.0  N

4,-1,0.5  N

Then run the following commands:

  x lstart

  x dstart

  x dstart –up

  x dstart –dn

runsp 

It's working fine up here.

3. Set two calculations. One with 3.5 (up), 3 (dn). The other with 3.5 (up), 2 (dn). Make the bellowing 4 .inc files. And modified case.in1 and case.in2.

case.incup_+.50:

  7 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT

1,-1,2               ( N,KAPPA,OCCUP)

2,-1,2               ( N,KAPPA,OCCUP)

2, 1,2               ( N,KAPPA,OCCUP)

2,-2,4               ( N,KAPPA,OCCUP)

3,-1,2               ( N,KAPPA,OCCUP)

3, 2,4               ( N,KAPPA,OCCUP)

3,-3,3               ( N,KAPPA,OCCUP)

 

case.incdn_+.50:

7 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT

(The first 5 lines are the same as the file above)

3, 2,4               ( N,KAPPA,OCCUP)

3,-3,2               ( N,KAPPA,OCCUP)

 

case.incup_+.5-1:

7 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT

(The first 5 lines are the same as the file above)

3, 2,4               ( N,KAPPA,OCCUP)

3,-3,3               ( N,KAPPA,OCCUP)

 

case.incdn_+.5-1:

6 1.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT

(The first 5 lines are the same as the file above)

3, 2,4               ( N,KAPPA,OCCUP)

 

Corresponding part of case.in1:

  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)

 1    0.30     0.0000 CONT 1

 1   -3.97     0.0001 STOP 1

 2   20.30     0.0010 CONT 1

 0    0.30     0.0000 CONT 1

 

The Original Fe3Al supercell had 408 valence electrons. I put 6.5 and 5.5 electrons into the core.

Corresponding part of case.in2_+.50:

TOT             (TOT,FOR,QTL,EFG,FERMI)

   -12.0   401.5   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

 

Corresponding part of case.in2_+.5-1:

TOT             (TOT,FOR,QTL,EFG,FERMI)

   -12.0   402.5   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

 

Then Run the one constrained calulations.

 cp case.in2_+.50 case.in2

 cp case.incup_+.50 case.incup

cp case.incdn_+.50 case.incdn

runsp

Then the following messages and error appeared here:

LAPW0 END

LAPW1 END

LAPW1 END

LAPW2 END

LAPW2 END

CORE  END

CORE  END

ERROR: NEC01 charge leakage too large
 
Run the other constrained calulations.

 cp case.in2_+.5-1 case.in2

 cp case.incup_+.5-1 case.incup

cp case.incdn_+.5-1 case.incdn

runsp
For the _+.5-1, the same thing happens. I am looking forward your reply. Thank you in advance.
Best regards,

 

Yu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230205/fe276007/attachment.htm>