[Wien] NEC01 charge leakage too large + adding info

2023-09-20 Thread 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

[Wien] [ERROR: NEC01 charge leakage too large]

2023-09-19 Thread Changhoon Lee via Wien
Hi, this is Changhoon Lee I am a beginner of Wien2K. I searched for this problem on the mailing list, but it did not help me. I made the TiC file like a tutorial. but 'run SCF' section shows an error. > stop error ERROR: NEC01 charge leakage too large CORE END LAPW2 END LAPW1 END LAPW0