Hi, everybody! I have a problem about ICOHP. I have calculate the bcc-Fe with 54 atoms considering spin-polarization, and the results illustrtate that it is stable with spin-polarization. spin: FreeEng = -30679.235965 eV Ebs = -4376.517824 eV
no spin: FreeEng = -30585.048936 eV Ebs = -4182.084151 eV I calculate the ICOHP both with the following cohp.mpr fe54 COOP Fe-Fe Fe 1.0 4.0 Fe Then, I use mprop program to obtain the COHP curve data: mprop -n 10000 -s 0.1 -M -7.2926 cohp The fermi level is used different in the two case. Then, I sum up the COHP data to the Fermi level. I found the sum data with nospin is the same as the Ebs=4182eV, and the spin sum data is about 3900eV, larger than Ebs=4376eV even -4182 eV. This is error!!!!!!! In file ../siesta-3.2/Util/COOP/Docs/UnitsAndMeaningOfCurves.txt, there is a description about the ICOHP: "When there are two spin components, two curves are ouput in the .cohp file, and the sum of the integrals for both would be E_bs." When I calculate the first nearest neighbor Fe-Fe bond energy of ICOHP, the spin is larger (-1.52eV) than no spin (-1.72 eV)-- it's wrong!!!!!!! I do not know what wrong it is. I do not believe that I have no mistake in somewhere. Best wishes to all of you! Bill
