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
TiC.in0
Description: Binary data
TiC.struct
Description: Binary data
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