刚开始学习siesta的时候曾有过这样的疑问： siesta的计算流程也必须和VASP的“三步走”对应? 即 1 optimize structure 2 obtain charge density 3 calculate band and dos 后来发现，实际上siesta并不需要这样计算，只要要一步计算即可完成所有的计算。但是，在实际计算中，我们还是需要分成两步，之 ...
# You have to change MKL ,NetCDF and MPI path according to your Linux OS # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # ...
program main !------------------------------------------------------------------------------------------- ! This program can be used to convert myfile.cell file (obtained from Material ! Studio software by runing CASTEP modules ) to myfile.fdf ! To run this program ,you have to compile a ...
首先是安装netCDF #--------------------------------------------------------------------------------------------------------------- 出现警告 /share/apps/intel/composerxe-2011.5.220/compiler/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail NetCDF ...
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