[Wien] WIEN2k: Charge leakage error for In2O3

[Peter Blaha]

The error comes, because  your symmetry is wrong.

How did you initialize the calculation ? Probably step by step (with the 
outdated parameters for RKmax and k-points - why would you use 1000 
k-points for such a big cell ??), but you must not neglect the 
corresponding warnings/errors.

UNLESS YOU ARE AN EXPERT, NEVER use the "OLD" step-by-step initialitation.

Instead, use the default   batch mode with your desired precision like

init_lapw -prec XX  (and maybe -ecut -6.6 to include the In-p as 
valence).   XX should be small at the beginning (0 or 1) for the relaxation.

This will automatically change your struct file to include the proper 
symmetry and set meaningful parameters for the calculation, which will 
make them 10 or 100 times faster.

In addition:    min_lapw ...  is NOT the recommended minimization 
anymore.   Use   run_lapw -min ...

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  Hello,
I am running wien version 24.1 on a cluster. The purpose of my 
calculations is to get DOS/PDOS. I am running this In2O3.struct using 
this input ( rkmax= 7, kpoint 1000, cutoff=-8) and these commands 
:min_lapw -NI -p -j "run_lapw -NI -p -fc 2.0 -i 400 -ec 1 -cc 1"  where 
I used rmt for In 2.152 and for O 1.848, still got charge leakage issue: 
:NEC01: NUCLEAR AND ELECTRONIC CHARGE   1903.00000000  1823.24509977 
Plane Wave
  :WARNING:   NEC01: average large charge leakage:   1.0095556991715962 
     e/atom
  :ERROR :   NEC01: average charge leakage too large: 
1.0095556991715962      e/atom
  Check FERMI method (use TEMP(S) for 2D), check symmetry (rounding 
errors in case.struct)              I also tried this command  but no 
update: init_lapw -prec 2 -vxc 13 -ecut -8.0 -rkmax 7 -numk 5000 
                   The charge leakage issue is coming around 1.004 to 
1.1 e/atom ( that I found by changing rmt, cut off, rkmax etc). Can you 
please give some guidance how to resolve this charge leakage issue? I am 
sharing  my structure and case.in1 file.   Structure file:In2O3
P   LATTICE,NONEQUIV.ATOMS: 79 1_P1
MODE OF CALC=RELA unit=bohr
  19.127052 19.127052 19.127052 90.000000 90.000000 90.000000
ATOM  -1: X=0.25000000 Y=0.25000000 Z=0.25000000
           MULT= 1          ISPLIT= 8
In         NPT=  781  R0=0.00001000 RMT=    2.1520   Z: 49.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000