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atat 软件安装后运行runstruct_vasp str.out提示找不到势函数
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安装完ATAT之后，在目标目录下执行命令：runstruct_vasp -nr，提示找不到势函数文件： gzip: /usr/local/lib/pot_lda/0.000000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.125000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.250000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.375000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.500000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,1.000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/1.000000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/end/POTCAR.Z: No such file or directory 然后修改~/bin/ezvasp的势函数路径： 原 #!/bin/csh #enter name of vasp executable here set VASPCMD="vasp" #enter the directories containing the pseudopotentials here set POTLDA="/usr/local/lib/paw_lda" set POTPBE="/usr/local/lib/paw_pbe" set POTPAWGGA="/usr/local/lib/paw_pbe" set POTPAWLDA="/usr/local/lib/paw_lda" set POTPAWPBE="/usr/local/lib/paw_pbe" 把势函数paw_lda、paw_pbe拷贝到/HOME/psupotential/目录下，然后修改ezvasp中的势函数路径为： #!/bin/csh #enter name of vasp executable here set VASPCMD="vasp" #enter the directories containing the pseudopotentials here set POTLDA="/HOME/psupotential/paw_lda" set POTPBE="/HOME/psupotential/paw_pbe" set POTPAWGGA="/HOME/psupotential/paw_pbe" set POTPAWLDA="/HOME/psupotential/paw_lda" set POTPAWPBE="/HOME/psupotential/paw_pbe" %%%%保存并执行命令：runstruct_vasp -nr 但还是提示找不到势函数文件: gzip: /usr/local/lib/pot_lda/0.000000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.125000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.250000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.375000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,0.500000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/0.000000,1.000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/1.000000000/POTCAR.Z: No such file or directory gzip: /usr/local/lib/pot_lda/end/POTCAR.Z: No such file or directory |
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24楼2017-07-21 00:23:32
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jufayin5楼
2017-06-07 12:17
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wdxmu10楼
2017-06-07 19:17
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080908010(金币+1): 谢谢参与
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yuyuewen14楼
2017-06-09 23:49
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