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Amay6276

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[交流] 【求助】Abinit 设置

对与金红石结构的TiO2，如何得到它的rprim参数？有没有固定的公式？帮助里的例子多是单元素物质，怎么换了TiO2结构之后，老是返回势函数出错的信息。哪位高手帮帮忙，多谢了。
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../../Psps_for_tests/8o.pspnc
  read the values zionpsp=  6.0 , pspcod= 1 , lmax= 1

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../../Psps_for_tests/22ti.pspnc
  read the values zionpsp=  4.0 , pspcod= 1 , lmax= 2

iofn2 : deduce mpsang  = 3, n1xccc  =2501.

invars1m : enter jdtset=    1

metric : ERROR -
  Current rprimd gives negative (R1xR2).R3 .
  Rprimd = 0.000000E+00 4.594000E+00 0.000000E+00
            4.594000E+00 0.000000E+00 0.000000E+00
            2.959000E+00 -2.959000E+00 2.959000E+00
  Action : if the cell size and shape are fixed (optcell==0),
exchange two of the input rprim vectors;
if you are optimizing the cell size and shape (optcell/=0),
maybe the move was too large, and you might try to decrease strprecon.

leave_new : decision taken to exit ...

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