Sir we are calculating antiferro orthorhmbic face centered (CaMnO3 attached
with the mail), but at the biggning of the output it says:
WARNING ...not compatable with FFT or something and shows some matrix. Does
this affect the converged result which we found ~2hr later.Style Definitions */
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font-family:"Times New Roman";
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mso-fareast-language:AR-SA;}
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div.Section1
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--
The other question is about the
'relax' calculation for FCC (CaMnO3) it starts well by showing some six atomic
position relaxations at the output but finnally it says "charge is wrong" and
stops. I am starting working with the mixing beta = 0.5. What else can I try?
Sir Is it possible to create simpler G-type antiferro, so that I can reduce the
time spent in hours?
Thank you for your response!
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