Show Posts
1
General Questions and Answers / ATKError: inverse(DZMatrix const &) : Could not LU factorize!
« on: May 24, 2011, 05:07 »
Dear all:
After Electrodes and Equivalent Bulk Calculation, ATK 2008.10 give two errors:
1]# Pulay mixing inversion failed. Using only last step.
2]ATKError: inverse(DZMatrix const &) : Could not LU factorize!
I already look up previous posts which talk about this error and try almost all the methods to solve this problem but failed. There are two attatchments about the two-probe structure and scf calculation input file.
After Electrodes and Equivalent Bulk Calculation, ATK 2008.10 give two errors:
1]# Pulay mixing inversion failed. Using only last step.
2]ATKError: inverse(DZMatrix const &) : Could not LU factorize!
I already look up previous posts which talk about this error and try almost all the methods to solve this problem but failed. There are two attatchments about the two-probe structure and scf calculation input file.