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minmin_0082003

金虫 (正式写手)

[交流] 【求助】CG style diagonalization ERROR，输入，输出文件，及错误如下

输入文件如下，优化到18步的时候出现错误
&SYSTEM
  ibrav                = 0,
  celldm(1)             = 1.D0,
  nat                   = 13,
  ntyp                = 1,
  ecutwfc             = 40.0D0,
  ecutrho             = 160.0D0,
  nspin                = 2,
  occupations          ='smearing',
  smearing             ='marzari-vanderbilt',
  degauss             =0.05 ,
  starting_magnetization (1) = 0.0,
/
&ELECTRONS
  conv_thr = 1.0D-7,
  mixing_beta = 0.1D0,
  electron_maxstep  = 800,
  diagonalization = "cg"
/
&IONS
  ds = 1.D-8,
  ion_dynamics = "bfgs",
  bfgs_ndim    = 3,
/
ATOMIC_SPECIES
Au  196.96655 Au.UPF
ATOMIC_POSITIONS { angstrom }
  Au 0.39451550 0.29101807 -0.01848388
  Au 0.36978342 -2.46363059 0.01426611
  Au -3.81426759 -3.77141705 5.81951444
  Au -1.02666807 -1.03984004 1.94923625
  Au -0.98003083 1.73499813 1.88476660
  Au -0.99550379 -3.88019265 1.90581739
  Au -1.12764716 4.43678528 2.09149280
  Au -2.48256690 3.07636719 3.96306526
  Au -2.42354338 0.31415766 3.88278451
  Au -2.40279984 -2.42709678 3.85688771
  Au -3.85230093 -1.04948331 5.86498215
  Au -3.85402222 1.71997907 5.86080078
  Au -2.41748862 -5.18993258 3.87674930
K_POINTS {Gamma}
CELL_PARAMETERS { cubic }
  25.00000  0.00000  0.00000
0.00000  25.00000  0.00000
0.00000  0.00000  25.00000
输出错误
”forrtl: severe (67): input statement requires too much data, unit 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2
Image             PC             Routine          Line       Source
pw.x             00000000009AA73D  Unknown             Unknown  Unknown
pw.x             00000000009A9245  Unknown             Unknown  Unknown
pw.x             0000000000941C09  Unknown             Unknown  Unknown
pw.x             00000000008DA91D  Unknown             Unknown  Unknown
pw.x             00000000008DA16A  Unknown             Unknown  Unknown
pw.x             0000000000900107  Unknown             Unknown  Unknown
pw.x             00000000008FDDEA  Unknown             Unknown  Unknown
pw.x             0000000000536B61  c_bands_                91  c_bands.f90
pw.x             0000000000444EEA  electrons_             272  electrons.f90
pw.x             0000000000406121  MAIN__                   92  pwscf.f90
pw.x             0000000000405F7C  Unknown forrtl: severe (67): input statement requires too much data, unit 16, file /home/gaomin/PWscf/outdir/iso0-free.igk4
Image             PC             Routine          Line       Source
pw.x             00000000009AA73D  Unknown             Unknown  Unknown
pw.x             00000000009A9245  Unknown             Unknown  Unknown
pw.x             0000000000941C09  Unknown             Unknown  Unknown
pw.x             00000000008DA91D  Unknown             Unknown  Unknown
pw.x             00000000008DA16A  Unknown             Unknown  Unknown
pw.x             0000000000900107  Unknown             Unknown  Unknown
pw.x             00000000008FDDEA  Unknown             Unknown  Unknown
pw.x             0000000000536B61  c_bands_                91  c_bands.f90
pw.x             0000000000444EEA  electrons_             272  electrons.f90
pw.x             0000000000406121  MAIN__                   92  pwscf.f90
pw.x             0000000000405F7C  Unknown             Unknown  Unknown
libc.so.6       000000336601D8B4  Unknown             Unknown  Unknown
pw.x             0000000000405E89  Unknown             Unknown  Unknown
         Unknown  Unknown
libc.so.6       000000336601D8B4  Unknown             Unknown  Unknown
pw.x             0000000000405E89  Unknown             Unknown  Unknown
“

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