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[交流]
【求助】请教siesta计算电荷密度的问题
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在siesta里面计算电荷密度的时候为什么老出错呢？ Choose the problem to solve: ============== DOS options ======================= ============== DENSITY options =================== D. total or partial electron density SD. spin density M. manipulation with charge densities ============== ELECTR. potential options ========= CP. Coulomb potential (point,line,plane) Q. Quit ------------> D Reading in the density from vacancy Al111.RHO ... Trying vacancy Al111.RHO as FORMATTED ... Opened vacancy Al111.RHO as FORMATTED Trying vacancy Al111.RHO as UNFORMATTED ... Opened vacancy Al111.RHO as UNFORMATTED Reading lattice vectors done 8.590303795857734 -2.863451265293275 1.1849626432287299E-015 0.000000000000000 4.959643076485343 2.0524155031432727E-015 0.000000000000000 0.000000000000000 19.35190855116344 ERROR! Mismatch of lattice vectors! FATAL! File vacancy Al111.RHO not found or bad! FATAL! Error while opening job.RHO file! |
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2楼2010-01-07 11:20:37
fanchen021
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3楼2010-01-08 15:40:00
dalongmao
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4楼2010-01-08 15:56:55
5楼2010-01-08 16:33:59
dalongmao
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6楼2010-02-27 15:37:23