首页资讯 vasp结构优化报错LAPACK: Routine ZPOTRF failed! ，求助

vasp结构优化报错LAPACK: Routine ZPOTRF failed! ，求助

来源：泰然健康网时间：2024年11月28日 14:22

vasp对AU5SN体系优化，将Au5Sn转换成primitive cell ，在MS中做完结构优化后，又将.cell文件转换成POSCAR在vasp中优化，总是报错！求助
out内容为，求各位高手指点，该怎么办
running on 2 nodes
distr:  one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Sn Au
POSCAR found :  2 types and 6 ions

-----------------------------------------------------------------------------
|                                                                            |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                            |
|    You have a (more or less) 'small supercell' and for smaller cells    |
|    it is recommended  to use the reciprocal-space projection scheme!    |
|    The real space optimization is not  efficient for small cells and it |
|    is also less accurate ...                                           |
|    Therefore set LREAL=.FALSE. in the  INCAR file                      |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          2 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.573567728085E+03 0.57357E+03 -0.28235E+04  2880 0.161E+03
DAV: 2    0.987126903896E+01 -0.56370E+03 -0.53945E+03  2888 0.453E+02
DAV: 3 -0.211744823002E+02 -0.31046E+02 -0.29969E+02  3372 0.104E+02
DAV: 4 -0.219693963726E+02 -0.79491E+00 -0.78992E+00  3168 0.171E+01
DAV: 5 -0.219826735341E+02 -0.13277E-01 -0.13271E-01  3108 0.201E+00 0.435E+01
RMM: 6 -0.687778105182E+02 -0.46795E+02 -0.11075E+01  2880 0.314E+01 0.118E+01
RMM: 7 -0.587742487910E+02 0.10004E+02 -0.33826E+01  2880 0.446E+01 0.795E+00
RMM: 8 -0.606718553601E+02 -0.18976E+01 -0.44104E+00  2880 0.175E+01 0.124E+00
RMM: 9 -0.573702486842E+02 0.33016E+01 -0.35966E-01  2880 0.396E+00 0.793E-01
RMM:  10 -0.561213109873E+02 0.12489E+01 -0.12794E-02  2880 0.542E-01 0.365E-01
RMM:  11 -0.561706005248E+02 -0.49290E-01 -0.18836E-02  2880 0.104E+00 0.892E-02
RMM:  12 -0.564050414672E+02 -0.23444E+00 -0.48562E-04  2882 0.834E-02 0.703E-02
RMM:  13 -0.564212964001E+02 -0.16255E-01 -0.64321E-04  2880 0.179E-01 0.122E-02
RMM:  14 -0.563864654725E+02 0.34831E-01 -0.66279E-06  1637 0.124E-02 0.265E-03
RMM:  15 -0.563782937573E+02 0.81717E-02 -0.53340E-06  1596 0.168E-02 0.442E-03
RMM:  16 -0.563749642986E+02 0.33295E-02 -0.17601E-06  1571 0.124E-02 0.101E-03
RMM:  17 -0.563769836716E+02 -0.20194E-02 -0.98807E-09 355 0.224E-03 0.421E-04
RMM:  18 -0.563777838804E+02 -0.80021E-03 -0.67072E-08 449 0.370E-03 0.170E-04
RMM:  19 -0.563780625905E+02 -0.27871E-03 -0.37922E-10 267 0.323E-03 0.328E-05
RMM:  20 -0.563781075683E+02 -0.44978E-04 0.35186E-68 227 0.324E-03 0.287E-05
RMM:  21 -0.563780972557E+02 0.10313E-04 -0.50376E-10 209 0.317E-03 0.705E-06
RMM:  22 -0.563780853469E+02 0.11909E-04 0.22508E-88 186 0.315E-03 0.637E-06
RMM:  23 -0.563780812320E+02 0.41149E-05 0.18066-158 170 0.314E-03
1 F= -.56378081E+02 E0= -.56376963E+02  d E =-.563781E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.556E-02 g(S)=  0.735E+03 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.735E+03
bond charge predicted
LAPACK: Routine ZPOTRF failed!          1
LAPACK: Routine ZPOTRF failed!          1 返回小木虫查看更多

vasp结构优化报错LAPACK: Routine ZPOTRF failed! ，求助

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vasp结构优化报错LAPACK: Routine ZPOTRF failed! ，求助

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