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mxl10000木蟲(chóng) (正式寫(xiě)手)
強(qiáng)力邊鋒
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[求助]
晶胞優(yōu)化問(wèn)題��！急
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有哪位大神知道這是怎么錯(cuò)誤的��？下面我付張圖 是我建立好的真空層晶胞。幫忙看看是不是晶胞的問(wèn)題。。謝謝啊 ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 768.6 MB 198.6 MB | | Electronic energy minimisation requirements 687.6 MB 571.4 MB | | ----------------------------- | | Approx. total storage required per node 1456.2 MB 770.1 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 330.000eV. ************************************************************************ The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. Suggestions: Check the run setup is reasonable; in particular cell dimensions, number of atoms, plane wave cutoff all affect memory consumption. Investigate the parameters "opt_strategy"/"opt_strategy_bias" and "page_wvfns" which may be used to reduce memory requirements. If the calculation is being run on a distributed memory computer consider increasing the number of processors. It may be necessary to run this calculation on another computer with more RAM or upgrade the physical RAM on the current system. ************************************************************************ Information for developers: ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv" Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep |
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mxl10000
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