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General Questions and Answers / Re: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
« on: June 1, 2011, 07:25 »
Thank you very much! But I only have ATK-2008.10
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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.
Pages: [1]