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Mr. Date: 2014/01/22 06:25 Name: Yu Xie   <yxe@ornl.gov> Dear Dr. T. Ozaki, I'm interesting in using ESM with openMX. I tried to run the ESM example of Al-Si(111) but the total energy was not converge after 400 steps. It also didn't converge even if I turn off the ESM. I've also tried to run the C60.dat example and it worked. I've attached the Uele of last dozen of scf iterations from the simulation with or without ESM. Without ESM: <DFT> Uele = -28.894298621530 dUele = 0.193780894276 <DFT> Uele = -29.017826790089 dUele = 0.123528168559 <DFT> Uele = -29.074457414454 dUele = 0.056630624365 <DFT> Uele = -29.135554074758 dUele = 0.061096660304 <DFT> Uele = -29.132905447794 dUele = 0.002648626964 <DFT> Uele = -29.150162947180 dUele = 0.017257499387 <DFT> Uele = -29.104166883966 dUele = 0.045996063214 <DFT> Uele = -29.181887184824 dUele = 0.077720300858 <DFT> Uele = -29.204572489569 dUele = 0.022685304745 <DFT> Uele = -29.271127426791 dUele = 0.066554937222 <DFT> Uele = -29.269387479073 dUele = 0.001739947718 <DFT> Uele = -29.228212872039 dUele = 0.041174607034 <DFT> Uele = -29.038515148154 dUele = 0.189697723885 <DFT> Uele = -28.946106296380 dUele = 0.092408851774 <DFT> Uele = -28.921442309993 dUele = 0.024663986387 <DFT> Uele = -28.921916265826 dUele = 0.000473955833 <DFT> Uele = -28.915161543294 dUele = 0.006754722532 ============== With ESM: <DFT> Uele =-133014.683435234299 dUele =22482.642305336049 <DFT> Uele =-202031.980066305085 dUele =69017.296631070785 <DFT> Uele =-85574.991036736494 dUele =116456.989029568591 <DFT> Uele =-81570.060546522931 dUele =4004.930490213563 <DFT> Uele = 0.000000000000 dUele =81570.060546522931 <DFT> Uele = 0.000000000000 dUele = 0.000000000000 <DFT> Uele = 0.000000000000 dUele = 0.000000000000 <DFT> Uele =-2329.947545728794 dUele =2329.947545728794 <DFT> Uele =-145692.820977761556 dUele =143362.873432032764 <DFT> Uele =-5469.795441877855 dUele =140223.025535883702 <DFT> Uele =-133530.036474897905 dUele =128060.241033020051 <DFT> Uele =-139420.993782238249 dUele =5890.957307340344 <DFT> Uele =-112404.882521451218 dUele =27016.111260787031 <DFT> Uele =-295281.711278866685 dUele =182876.828757415467 <DFT> Uele =-308118.074364710483 dUele =12836.363085843797 <DFT> Uele =-225408.882769774238 dUele =82709.191594936245 <DFT> Uele =-257004.206840330735 dUele =31595.324070556497 Do you have any idea why this happened and how to correct it? Thanks in advance, Yu

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Re: Mr. ( No.1 ) Date: 2014/01/24 02:25 Name: Yu Xie  <yxe@ornl.gov> Problem solved. It's related to the compilation.

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