[Wien] NEC01 charge leakage too large + adding info

[Peter Blaha]

Your struct file is ok.

I guess you made an error during inittialization. I'd guess you put the 
semicore states into the core. The default ecut=-6.0 should be kept.

Please use just the default  -prec 1  and no other options for init_lapw.

Regards

Am 20.09.2023 um 19:44 schrieb Changhoon Lee via Wien:
> Hi, this is Changhoon Lee.
>
> I am simulating the TiC in the tutorial, but an error occurs in the 
> scf calculation.
>
> I sent my structure to a professor in another lab and simulated it, 
> and he said it worked normally. (k-point = 500)
> So I think this problem is due to external factors such as 
> installation/computer.
>
> I am also attaching the file to show that there is no problem with my 
> rescue file.
> I can't proceed further with the simulation because I'm stuck in the 
> basics.
> Is it right to reinstall?
>
> Best regards
> Changhoon Lee
>
>
> >   stop error
>
> ERROR: NEC01 charge leakage too large
>   CORE  END
>   LAPW2 END
>   LAPW1 END
>   LAPW0 END
> TiC
> F   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>    8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 2
> Ti         NPT=  781  R0=0.00005000 RMT=    2.1900   Z: 22.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
>            MULT= 1          ISPLIT= 2
> C          NPT=  781  R0=0.00010000 RMT=    1.7900   Z:  6.000
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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