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[求助]
求助关于计算用MS计算半导体能带的问题已有2人参与
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本人是刚解除MS的菜鸟，问题如下，我直接导入了MS里的GaP.xsd文件，然后通过build→crystals→rebuild crystals→lattice parameter 把晶格参数从原来的5.4505埃调到5.843埃，但是调整后我试过很多计算条件，但是总是计算失败，提示的错误是：Downlold any results generated so far？ （PS：我试过导入文件后不对晶格参数进行修改，直接算。也试过很多计算条件，都是可以算。）有没有哪位大侠知道这是怎么回事啊？知道的话麻烦告知一声，小弟感激不尽 |
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mhslee
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jinxiazh
12楼2014-09-07 09:38:40
2楼2014-09-03 11:00:30
3楼2014-09-03 14:40:05
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计算失败后，给出的错误信息是2014/09/03@15:07:31 [MFPWA] - GaP CASTEP GeomOpt ERROR CASTEP terminated with unknown error status. 2014/09/03@15:07:33 [MFPWA] - GaP CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\pc\Documents\Materials Studio Projects\2014090301 Files\Documents\GaP CASTEP GeomOpt\GaP.xsd. - binary file with castep results not present. 2014/09/03@15:07:33 [MFPWA] - GaP CASTEP GeomOpt ERROR Files not removed from server due to previous errors. 2014/09/03@15:07:33 [MFPWA] - GaP CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived. 然后我再去看那个castep文件，得到的是这样的信息： +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 22.7 MB 4.9 MB | | Electronic energy minimisation requirements 2.2 MB 0.6 MB | | ----------------------------- | | Approx. total storage required per node 24.8 MB 5.5 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 220.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 1.80855332E+004 6.52918405E+001 1.51 <-- SCF wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. Current trace stack: wave_orthonormalise_over_slice wave_Sorthonormalise_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep wave_orthonormalise_overlap_slice: zpotrf failed (overlap is not positive definite); check your USPs. Current trace stack: wave_orthonormalise_over_slice wave_Sorthonormalise_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state 这些信息我现在基本不懂，也去查过一点，有人说这是内存或者硬盘不够等，可是我前阵子算3×3×3的超晶胞都没问题。所以我现在一头雾水了 |
4楼2014-09-03 15:12:47