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

[Laurence Marks]

Essentially the same question was in fact answered about a week ago, see
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22219.html

This error message is a "feature" of the latest versions which was not
there when the early calculations for +U were performed. Do "touch .lcore",
assuming that you do have valid RMTs (au not Angstroms).

N.B., normally we talk of +U in insulators not metals.

On Sun, Feb 5, 2023 at 5:21 AM 晨晨 via Wien <wien at zeus.theochem.tuwien.ac.at>
wrote:

> 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
>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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