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zuocuiping

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[求助] SOC设置

我在计算SOC计算，INCRA如下
ENCUT=400
ISTART = 0                         # job : 0-new 1-cont 2-samecut
ICHARG = 2                            # charge: 1-file 2-atom 10-const
EDIFF = 1E-04                      # stopping-criterion for ELM(for large system setting 0.1E-03)
EDIFFG=-0.03
LORBIT=12
NEDOS=2000
RWIGS=0.82  1.588  1.588 1.455
ISMEAR=0
SIGMA=0.05
#ISPIN=2
LREAL=Auto
ISYM=0
#NUPDOWN=1
LMAXMIX = 6
LSCALAPACK = .FALSE.
PREC = Accurate                      # medium, high low
LSORBIT=.TRUE.
#NBANDS=1056
GGA_COMPAT = .FALSE.
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = All
TIME = 0.4
PRECFOCK=Fast
计算过程中，我看能量变化都是正值
free energy TOTEN  =    15838.97250669 eV
  free energy TOTEN  =    5968.20672648 eV
  free energy TOTEN  =    1836.22339459 eV
  free energy TOTEN  =    482.82159951 eV
  free energy TOTEN  =    179.83850481 eV
  free energy TOTEN  =    39121.47509061 eV
  free energy TOTEN  =    37218.20635583 eV
  free energy TOTEN  =    34946.85184823 eV
  free energy TOTEN  =    33132.01471102 eV
  free energy TOTEN  =    30569.70352112 eV
  free energy TOTEN  =    36268.00065958 eV
  free energy TOTEN  =    27193.33981058 eV
  free energy TOTEN  =    25101.24257598 eV
  free energy TOTEN  =    22927.92315821 eV
  free energy TOTEN  =    21244.01523333 eV
  free energy TOTEN  =    20576.61015737 eV
  free energy TOTEN  =    20259.63661377 eV
  free energy TOTEN  =    19965.08746942 eV
  free energy TOTEN  =    61651.92715346 eV
  free energy TOTEN  =    19680.07923572 eV
  free energy TOTEN  =    19400.24749301 eV
  free energy TOTEN  =    19124.65420832 eV
  free energy TOTEN  =    18851.67853085 eV
  free energy TOTEN  =    18580.89469527 eV
  free energy TOTEN  =    18313.05197028 eV
  free energy TOTEN  =    71517.18950449 eV
  free energy TOTEN  =    18049.28746112 eV
  free energy TOTEN  =    17790.07909652 eV
  free energy TOTEN  =    66532.14054871 eV
  free energy TOTEN  =    57624.05937921 eV
  free  energy TOTEN  =    17790.07909652 eV
  free energy TOTEN  =    68970.69977802 eV
  free energy TOTEN  =    84227.88513245 eV
  free energy TOTEN  =    76754.58314793 eV
  free energy TOTEN  =    87264.86548055 eV
  free energy TOTEN  =    88446.92001143 eV
  free energy TOTEN  =    87596.79847514 eV
  free energy TOTEN  =    89786.05179937 eV
  free energy TOTEN  =    43146.13987982 eV
  free energy TOTEN  =    43362.96765318 eV
  free energy TOTEN  =    40291.42672048 eV
  free energy TOTEN  =    36609.70099440 eV
  free energy TOTEN  =    32836.07285205 eV
  free energy TOTEN  =    29324.76983250 eV
  free energy TOTEN  =    26546.08375076 eV
  free energy TOTEN  =    25130.52402576 eV
  free energy TOTEN  =    22371.66378517 eV
  free energy TOTEN  =    21004.51736475 eV
  free energy TOTEN  =    20080.45990378 eV
  free energy TOTEN  =    19562.28049024 eV
  free energy TOTEN  =    19101.57994656 eV
  free energy TOTEN  =    18649.34491653 eV
  free energy TOTEN  =    18202.67961200 eV
  free energy TOTEN  =    17764.94519542 eV
  free energy TOTEN  =    17337.31388023 eV
  free energy TOTEN  =    16921.25175431 eV
  free energy TOTEN  =    16519.15592519 eV
  free energy TOTEN  =    16130.88546711 eV
请问哪里设置不对呢？
谢谢指导
我没有读入PBE的静态波函数和电荷密度

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