Describe the bug
abacuslite will grep only the table in which there are "E_KS(sigma->0)" in it, so ideally for an ABACUS run with n ion step, there will be n tables, the list of tables will have the consistent length with the other properties, such as the atomic positions.
However, if the SCF fails to converge, ABACUS will output the table with "E_KS(sigma->0)" for twice, this cause the assertion failure
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
Describe the bug
abacuslite will grep only the table in which there are "E_KS(sigma->0)" in it, so ideally for an ABACUS run with n ion step, there will be n tables, the list of tables will have the consistent length with the other properties, such as the atomic positions.
However, if the SCF fails to converge, ABACUS will output the table with "E_KS(sigma->0)" for twice, this cause the assertion failure
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)