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<div>Hello!</div><div><br></div><div>I'm doing some calculation on relaxation of HCHO adsorbed on (TiO2)10 cluster. When I calculated them with pwscf, I found the energy of one structure is 1eV lower than the other one. It seems this result didn't agree with earlier report in crystal <span style="line-height: 22.4px;">TiO2. I calculated them with different pseudopotential and I got the same results. So I think maybe it necessary to calculate DOS and difference of charge density to find out what happen. But when I optimize it with VASP, I got the totally opposite results, the first structure is about 0.5eV higher than the other which seems normal. I don't know why.</span><span style="line-height: 22.4px;"> </span></div><div><span style="line-height: 22.4px;">I use </span><span style="line-height: 22.4px;">qe-6.3. you can find the two input files in the attachment. </span><span style="line-height: 22.4px;">Could anybody help me about this question? Thank you! </span></div><div><br></div>
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