Hi all, I am using siesta-trunk-527. I did a test run on FeO to check the installation. But I have encountered an error. Though FeO is an antiferromagnetic material, I gave the calculation for ferromagnetic case. The net magnetic moment of the unit cell is expected to be 8 Bohr magneton but I have got it as 0.5 Bohr magneton.
The local magnetic moments of Fe are coming around 0.001 Bohr magneton (expected are 4 Bohr magneton). Has anyone faced a similar problem? Is it a bug in the code? If not, then what can lead to such an erroneous result? Even FeO is coming out to be metallic till U = 14 eV. Though it should become an insulator for U to be around 6 eV. Can anyone please help me to understand the error? I tried a lot to solve it but I am now clueless. Any help in the direction will be appreciated. I am curiously looking forward for suggestions. Thanks in advance. Regards -- Anju Saroha Research scholar IIT Madras Chennai-600036 India.
