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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