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[交流] hybrid 雜化泛函能量不收斂

我在用HSE06雜化泛函計算8個原子的si，其中一個被Fe替代時，結(jié)構(gòu)優(yōu)化不收斂，而且能量為正值，請求算過的高手指點(diǎn)迷津，謝謝。
INCAR:

general:
System = Si and Fe
GGA=PS
LHFCALC= .TRUE. ; HFSCREEN=0.2
TIME=0.4
PRECFOCK=A
ENCUT=320
ALGO=Damped
# IALGO=48
ISTART=1 ; ICHARG=2
EDIFF=1E-5 ; EDIFFG= -0.001
IBRION=2
ISMEAR=0  ; SIGMA=0.1
LWAVE= .F.
# LCHARG=.F.
NSW=60
AEXX=0.25
ISIF=3
MAGMOM=7*1  1*4
ISPIN=2

POSCAR:

Si and Fe
1.00000000000000
   5.4299999999999997 0.0000000000000000 0.0000000000000000
   0.0000000000000000 5.4299999999999997 0.0000000000000000
   0.0000000000000000 0.0000000000000000 5.4299999999999997
7 1
Selective dynamics
Direct
  0.0091817096424798  0.0091817096424798  0.0091817096424798 T T T
  0.0091817096424798  0.4908182903575202  0.4908182903575202 T T T
  0.4908182903575202  0.0091817096424798  0.4908182903575202 T T T
  0.4908182903575202  0.4908182903575202  0.0091817096424798 T T T
  0.7500000000000000  0.2500000000000000  0.7500000000000000 T T T
  0.2500000000000000  0.7500000000000000  0.7500000000000000 T T T
  0.7500000000000000  0.7500000000000000  0.2500000000000000 T T T
  0.2500000000000000  0.2500000000000000  0.2500000000000000 T T T

KPOINTS:

K-Points
0
Monkhorst Pack
  5  5  5
  0  0  0
輸出點(diǎn)子步能量：

free energy TOTEN  =    -50.17243544 eV
  free energy TOTEN  =    103.21275248 eV
  free energy TOTEN  =    182.01042277 eV
  free energy TOTEN  =    362.01174714 eV
  free energy TOTEN  =    275.36280069 eV
  free energy TOTEN  =       58.40916499 eV
  free energy TOTEN  =    233.99644103 eV
  free energy TOTEN  =    171.05094863 eV
  free energy TOTEN  =    323.28251829 eV
  free energy TOTEN  =    268.82301938 eV
  free energy TOTEN  =       79.10786303 eV
  free energy TOTEN  =    209.15048655 eV
  free energy TOTEN  =    171.23408273 eV
  free energy TOTEN  =    280.17039047 eV
  free energy TOTEN  =    169.99714955 eV
  free energy TOTEN  =    211.99923143 eV
  free energy TOTEN  =    138.28970481 eV
  free energy TOTEN  =    204.38295824 eV
  free energy TOTEN  =    168.47022463 eV
  free energy TOTEN  =    259.48589798 eV
  free energy TOTEN  =       -2.16399520 eV
  free energy TOTEN  =    224.62691572 eV
  free energy TOTEN  =    255.72806543 eV
  free energy TOTEN  =    249.94290905 eV
  free energy TOTEN  =       -6.60880192 eV
  free energy TOTEN  =    219.21579666 eV
  free energy TOTEN  =    209.62226102 eV
  free energy TOTEN  =    268.47228623 eV
  free energy TOTEN  =       -7.55242431 eV
  free energy TOTEN  =    223.53900264 eV

當(dāng)一個離子步結(jié)束后出現(xiàn)報錯如下：

LAPACK: Routine ZPOTRF failed!       32
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
并終止計算，不知是什么原因，望高手指教，謝謝！

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1樓 2012-07-16 10:59:45

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guoshukuan(金幣+2): 謝謝參與
sunyang1988: 金幣+1, 謝謝交流 2012-07-17 09:29:27

你的能量真的很奇怪，你真心確定用的勢函數(shù)POTCAR沒問題嗎，計算參數(shù)無論總么設(shè)置應(yīng)該沒那么糟糕吧

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3樓2012-07-16 17:47:04

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花無刺

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guoshukuan(金幣+2): 謝謝參與
sunyang1988: 金幣+1, 謝謝交流 2012-07-17 09:29:18

ISTART=1?
莫非在優(yōu)化之前還做了一次DFT計算？

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2樓2012-07-16 17:25:27

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orbital

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guoshukuan(金幣+2): 謝謝參與
sunyang1988: 金幣+1, 謝謝交流 2012-07-17 09:29:40

建議你先check一下VASP程序本身是否已經(jīng)被正確編譯和安裝

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9樓2012-07-16 21:17:49

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guoshukuan

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2樓: Originally posted by 花無刺 at 2012-07-16 17:25:27
ISTART=1?
莫非在優(yōu)化之前還做了一次DFT計算？

是的，優(yōu)化前是做了DFT計算。

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10樓2012-07-17 09:09:35

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