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【求助】这个错误怎么解决？
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我用的discover 模块，加入电场后，出现了这样的错误提示 Error: Column "Fractional2Cartesian" not found in Table "Cell". Defined Column identifiers are: System*Cell Periodicity AtomTable BondTable while executing "$hh get f2c Cell.Fractional2Cartesian" (procedure "sysCellVol" line 4) invoked from within "sysCellVol" invoked from within "set v [sysCellVol]..." (procedure "polarization" line 12) invoked from within "polarization" invoked from within "set p [polarization]..." invoked from within "dynamics time = $duration timestep = 1.0 -boltzmann ensemble = nvt temperature_control_method = andersen integration_method = Velocity_verlet coll ..." (procedure "dynamicsStageEF" line 18) invoked from within "dynamicsStageEF $duration $temp $np_samples $ave_intvl " invoked from within "set ave_pol [dynamicsStageEF $duration $temp $np_samples $ave_intvl ]..." ("for" body line 15) invoked from within "for {set stage_num 1} {$stage_num <= $nstage} {incr stage_num} { set xx [expr $xdir * $strength] set yy [expr $ydir * $strength] set zz [ ..." (procedure "Electric_Field" line 112) invoked from within "Electric_Field 298 0 0 1 1e+007 1e+009 3 1000 50 100 1 0" 请高手解释一下 |
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