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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(jì)算8個(gè)原子的si，其中一個(gè)被Fe替代時(shí)，結(jié)構(gòu)優(yōu)化不收斂，而且能量為正值，請(qǐng)求算過(guò)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(gè)離子步結(jié)束后出現(xiàn)報(bào)錯(cuò)如下：

LAPACK: Routine ZPOTRF failed!       32
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
并終止計(jì)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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引用回帖:

10樓: Originally posted by guoshukuan at 2012-07-17 09:09:35
是的，優(yōu)化前是做了DFT計(jì)算。...

1、確認(rèn)VASP是否編譯好了？以前有沒(méi)有正確計(jì)算過(guò)不是雜化泛函的算例？
2、確認(rèn)自己安裝的是5.2，而不是4.6？4.6沒(méi)有HSE06功能；
3、確認(rèn)贗勢(shì)選對(duì)了？是不是按順序的？
4、確認(rèn)我是不是為了那2個(gè)金幣來(lái)灌水的？

下次求助帖，手動(dòng)發(fā)放好一點(diǎn)。遇到事情自己先琢磨。

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11樓2012-07-17 10:08:39

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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(jì)算？

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2樓2012-07-16 17:25:27

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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(shì)函數(shù)POTCAR沒(méi)問(wèn)題嗎，計(jì)算參數(shù)無(wú)論總么設(shè)置應(yīng)該沒(méi)那么糟糕吧

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3樓2012-07-16 17:47:04

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同求

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8樓2012-07-16 20:33:21

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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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引用回帖:

2樓: Originally posted by 花無(wú)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(jì)算？

是的，優(yōu)化前是做了DFT計(jì)算。

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10樓2012-07-17 09:09:35

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引用回帖:

11樓: Originally posted by 花無(wú)刺 at 2012-07-17 10:08:39
1、確認(rèn)VASP是否編譯好了？以前有沒(méi)有正確計(jì)算過(guò)不是雜化泛函的算例？
2、確認(rèn)自己安裝的是5.2，而不是4.6？4.6沒(méi)有HSE06功能；
3、確認(rèn)贗勢(shì)選對(duì)了？是不是按順序的？
4、確認(rèn)我是不是為了那2個(gè)金幣來(lái)灌水的？: ...

是5.2，用4.6優(yōu)化沒(méi)問(wèn)題,不久前我用hse06對(duì)兩個(gè)si原子做靜態(tài)計(jì)算是能收斂的。
running on 8 nodes
distr:  one band on 1 nodes, 8 groups
vasp.5.2.8 07Jul10 complex
POSCAR found type information on POSCAR  Si Fe
POSCAR found :  2 types and 8 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
      N    E                   dE          rms(c)
ROT:  1  -0.520492347429E+02 -0.52049E+02 0.223E+00
ROT:  2  -0.522764669883E+02 -0.22723E+00 0.524E+00
ROT:  3  -0.535653217365E+02 -0.12889E+01 0.139E+01
ROT:  4  -0.616009944147E+02 -0.80357E+01 0.287E+01
ROT:  5  -0.911217047083E+02 -0.29521E+02 0.309E+01
ROT:  6  -0.639091953210E+02 0.27213E+02 0.341E+01
ROT:  7  -0.103119750658E+03 -0.39211E+02 0.316E+01
ROT:  8  -0.582304158297E+02 0.44889E+02 0.275E+01
ROT:  9  -0.826550530995E+02 -0.24425E+02 0.314E+01
ROT: 10  -0.682823196955E+02 0.14373E+02 0.382E+01
ROT: 11  -0.114399871832E+03 -0.46118E+02 0.321E+01
ROT: 12  -0.547537479216E+02 0.59646E+02 0.208E+01
ROT: 13  -0.676524532127E+02 -0.12899E+02 0.283E+01
ROT: 14  -0.766306432898E+02 -0.89782E+01 0.423E+01
ROT: 15  -0.123707173703E+03 -0.47077E+02 0.325E+01
ROT: 16  -0.530060740563E+02 0.70701E+02 0.153E+01
ROT: 17  -0.584422172426E+02 -0.54361E+01 0.226E+01
ROT: 18  -0.747480133078E+02 -0.16306E+02 0.411E+01
ROT: 19  -0.121844734915E+03 -0.47097E+02 0.322E+01
ROT: 20  -0.532879466757E+02 0.68557E+02 0.161E+01
ROT: 21  -0.602191601345E+02 -0.69312E+01 0.241E+01
ROT: 22  -0.763888962357E+02 -0.16170E+02 0.419E+01
ROT: 23  -0.123164191537E+03 -0.46775E+02 0.324E+01
ROT: 24  -0.530779743716E+02 0.70086E+02 0.154E+01
ROT: 25  -0.590204994699E+02 -0.59425E+01 0.230E+01
ROT: 26  -0.754079936688E+02 -0.16387E+02 0.414E+01
ROT: 27  -0.122415712661E+03 -0.47008E+02 0.323E+01
ROT: 28  -0.531914987874E+02 0.69224E+02 0.157E+01
ROT: 29  -0.596928250582E+02 -0.65013E+01 0.236E+01
ROT: 30  -0.760119298663E+02 -0.16319E+02 0.417E+01
ROT: 31  -0.122889689506E+03 -0.46878E+02 0.323E+01
ROT: 32  -0.531180701816E+02 0.69772E+02 0.155E+01
ROT: 33  -0.592643158480E+02 -0.61462E+01 0.233E+01
ROT: 34  -0.756439895122E+02 -0.16380E+02 0.415E+01
ROT: 35  -0.122606187201E+03 -0.46962E+02 0.323E+01
ROT: 36  -0.531615026360E+02 0.69445E+02 0.156E+01
ROT: 37  -0.595195974668E+02 -0.63581E+01 0.235E+01
ROT: 38  -0.758700722666E+02 -0.16350E+02 0.416E+01
ROT: 39  -0.122782193858E+03 -0.46912E+02 0.323E+01
ROT: 40  -0.531343858187E+02 0.69648E+02 0.156E+01
ROT: 41  -0.593607960729E+02 -0.62264E+01 0.233E+01
ROT: 42  -0.757318811755E+02 -0.16371E+02 0.416E+01
ROT: 43  -0.122675302445E+03 -0.46943E+02 0.323E+01
ROT: 44  -0.531507993045E+02 0.69525E+02 0.156E+01
ROT: 45  -0.594571229214E+02 -0.63063E+01 0.234E+01
ROT: 46  -0.758166538664E+02 -0.16360E+02 0.416E+01
ROT: 47  -0.122741128712E+03 -0.46924E+02 0.323E+01
ROT: 48  -0.531406723165E+02 0.69600E+02 0.156E+01
ROT: 49  -0.593977631008E+02 -0.62571E+01 0.234E+01
ROT: 50  -0.757647632270E+02 -0.16367E+02 0.416E+01
ROT: 51  -0.122700931229E+03 -0.46936E+02 0.323E+01
ROT: 52  -0.531468491265E+02 0.69554E+02 0.156E+01
ROT: 53  -0.594339955842E+02 -0.62871E+01 0.234E+01
ROT: 54  -0.757965680086E+02 -0.16363E+02 0.416E+01
ROT: 55  -0.122725604306E+03 -0.46929E+02 0.323E+01
ROT: 56  -0.531430550198E+02 0.69583E+02 0.156E+01
ROT: 57  -0.594117504002E+02 -0.62687E+01 0.234E+01
ROT: 58  -0.757770901394E+02 -0.16365E+02 0.416E+01
ROT: 59  -0.122710508159E+03 -0.46933E+02 0.323E+01
ROT: 60  -0.531453754337E+02 0.69565E+02 0.156E+01
gam= 0.000 g(H,U,f)=  0.219E+00-0.409E+00 0.718E-01 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.500593126312E+02 -0.50059E+02 0.47275E-01  1120  -0.118E+00 0.000E+00
      N    E                   dE          rms(c)
ROT:  1  -0.113939744621E+03 0.87708E+01 0.321E+01
ROT:  2  -0.547716141733E+02 0.59168E+02 0.230E+01
ROT:  3  -0.694259773083E+02 -0.14654E+02 0.287E+01
ROT:  4  -0.742541892833E+02 -0.48282E+01 0.411E+01
ROT:  5  -0.118940626275E+03 -0.44686E+02 0.321E+01
ROT:  6  -0.532325713238E+02 0.65708E+02 0.183E+01
ROT:  7  -0.613160096888E+02 -0.80834E+01 0.261E+01
ROT:  8  -0.749921615326E+02 -0.13676E+02 0.412E+01
ROT:  9  -0.119468566635E+03 -0.44476E+02 0.321E+01
ROT: 10  -0.531506399261E+02 0.66318E+02 0.179E+01
ROT: 11  -0.608933628285E+02 -0.77427E+01 0.258E+01
ROT: 12  -0.748382311212E+02 -0.13945E+02 0.411E+01
ROT: 13  -0.119331831569E+03 -0.44494E+02 0.321E+01
ROT: 14  -0.531768151095E+02 0.66155E+02 0.180E+01
ROT: 15  -0.610262973574E+02 -0.78495E+01 0.259E+01
ROT: 16  -0.748971908096E+02 -0.13871E+02 0.411E+01
ROT: 17  -0.119397342308E+03 -0.44500E+02 0.321E+01
ROT: 18  -0.531645551690E+02 0.66233E+02 0.179E+01
ROT: 19  -0.609676065847E+02 -0.78031E+01 0.259E+01
ROT: 20  -0.748730070477E+02 -0.13905E+02 0.411E+01
ROT: 21  -0.119372699396E+03 -0.44500E+02 0.321E+01
ROT: 22  -0.531691798363E+02 0.66204E+02 0.180E+01
ROT: 23  -0.609901897300E+02 -0.78210E+01 0.259E+01
ROT: 24  -0.748825633831E+02 -0.13892E+02 0.411E+01
ROT: 25  -0.119382794116E+03 -0.44500E+02 0.321E+01
ROT: 26  -0.531672833909E+02 0.66216E+02 0.179E+01
ROT: 27  -0.609809993531E+02 -0.78137E+01 0.259E+01
ROT: 28  -0.748787100478E+02 -0.13898E+02 0.411E+01
ROT: 29  -0.119378785947E+03 -0.44500E+02 0.321E+01
ROT: 30  -0.531680354171E+02 0.66211E+02 0.179E+01
ROT: 31  -0.609846536743E+02 -0.78166E+01 0.259E+01
ROT: 32  -0.748802470413E+02 -0.13896E+02 0.411E+01
ROT: 33  -0.119380395702E+03 -0.44500E+02 0.321E+01
ROT: 34  -0.531677331265E+02 0.66213E+02 0.179E+01
ROT: 35  -0.609831862314E+02 -0.78155E+01 0.259E+01
ROT: 36  -0.748796306013E+02 -0.13896E+02 0.411E+01
ROT: 37  -0.119379752003E+03 -0.44500E+02 0.321E+01
ROT: 38  -0.531678539488E+02 0.66212E+02 0.179E+01
ROT: 39  -0.609837729446E+02 -0.78159E+01 0.259E+01
ROT: 40  -0.748798771690E+02 -0.13896E+02 0.411E+01
ROT: 41  -0.119380009838E+03 -0.44500E+02 0.321E+01
ROT: 42  -0.531678055420E+02 0.66212E+02 0.179E+01
ROT: 43  -0.609835379071E+02 -0.78157E+01 0.259E+01
ROT: 44  -0.748797784067E+02 -0.13896E+02 0.411E+01
ROT: 45  -0.119379906613E+03 -0.44500E+02 0.321E+01
ROT: 46  -0.531678249200E+02 0.66212E+02 0.179E+01
ROT: 47  -0.609836319976E+02 -0.78158E+01 0.259E+01
ROT: 48  -0.748798179457E+02 -0.13896E+02 0.411E+01
ROT: 49  -0.119379947944E+03 -0.44500E+02 0.321E+01
ROT: 50  -0.531678171606E+02 0.66212E+02 0.179E+01
ROT: 51  -0.609835943193E+02 -0.78158E+01 0.259E+01
ROT: 52  -0.748798021121E+02 -0.13896E+02 0.411E+01
ROT: 53  -0.119379931390E+03 -0.44500E+02 0.321E+01
ROT: 54  -0.531678202660E+02 0.66212E+02 0.179E+01
ROT: 55  -0.609836094073E+02 -0.78158E+01 0.259E+01
ROT: 56  -0.748798084541E+02 -0.13896E+02 0.411E+01
ROT: 57  -0.119379938028E+03 -0.44500E+02 0.321E+01
ROT: 58  -0.531678190234E+02 0.66212E+02 0.179E+01
ROT: 59  -0.609836033639E+02 -0.78158E+01 0.259E+01
ROT: 60  -0.748798059163E+02 -0.13896E+02 0.411E+01
gam= 0.382 g(H,U,f)=  0.282E+02-0.136E+03-0.729E+01 ort(H,U,f) = 0.100E+00-0.291E+02-0.711E+00
DMP: 2 -0.427248128479E+02 0.73345E+01 0.50556E+02  1120  -0.115E+03-0.297E+02
      N    E                   dE          rms(c)
ROT:  1  -0.688793044691E+03 -0.62781E+03 0.724E+01
ROT:  2  -0.200127153286E+03 0.48867E+03 0.465E+01
ROT:  3  -0.606858525195E+02 0.13944E+03 0.379E+01

下面是以前計(jì)算兩個(gè)si原子的report：

running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.8 07Jul10 complex
POSCAR found :  1 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
      N    E                   dE          rms(c)
ROT:  1  -0.126568623374E+02 -0.12657E+02 0.116E-01
ROT:  2  -0.126563016415E+02 0.56070E-03 0.707E-02
ROT:  3  -0.126560898684E+02 0.21177E-03 0.431E-02
ROT:  4  -0.126560098599E+02 0.80009E-04 0.264E-02
ROT:  5  -0.126559794782E+02 0.30382E-04 0.162E-02
ROT:  6  -0.126559679418E+02 0.11536E-04 0.993E-03
ROT:  7  -0.126559635181E+02 0.44237E-05 0.613E-03
gam= 0.000 g(H,U,f)=  0.341E-01 0.498E-01 0.200E-02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.125962090994E+02 -0.12596E+02 -0.34368E-01 448 0.859E-01 0.000E+00
      N    E                   dE          rms(c)
ROT:  1  -0.126685432283E+02 -0.12575E-01 0.592E-02
ROT:  2  -0.126684365691E+02 0.10666E-03 0.372E-02
ROT:  3  -0.126683943994E+02 0.42170E-04 0.234E-02
ROT:  4  -0.126683768985E+02 0.17501E-04 0.147E-02
ROT:  5  -0.126683702982E+02 0.66002E-05 0.924E-03
gam= 0.382 g(H,U,f)=  0.146E-01 0.582E-02 0.704E-05 ort(H,U,f) = 0.221E-01 0.144E-01 0.193E-04
DMP: 2 -0.126197995748E+02 -0.23590E-01 -0.13766E-01 448 0.204E-01 0.366E-01
      N    E                   dE          rms(c)
ROT:  1  -0.126750809073E+02 -0.67040E-02 0.594E-02
ROT:  2  -0.126749720914E+02 0.10882E-03 0.373E-02
ROT:  3  -0.126749296379E+02 0.42454E-04 0.234E-02
ROT:  4  -0.126749129754E+02 0.16662E-04 0.147E-02
ROT:  5  -0.126749061001E+02 0.68753E-05 0.926E-03
gam= 0.382 g(H,U,f)=  0.331E-02 0.176E-03 0.129E-07 ort(H,U,f) = 0.105E-01-0.125E-02-0.904E-07
DMP: 3 -0.126283610821E+02 -0.85615E-02 -0.28070E-02 448 0.348E-02 0.926E-02
      N    E                   dE          rms(c)
ROT:  1  -0.126765454995E+02 -0.16325E-02 0.369E-02
ROT:  2  -0.126765081558E+02 0.37344E-04 0.231E-02
ROT:  3  -0.126764932948E+02 0.14861E-04 0.144E-02
ROT:  4  -0.126764877129E+02 0.55819E-05 0.905E-03
gam= 0.382 g(H,U,f)=  0.767E-03 0.104E-02 0.185E-07 ort(H,U,f) = 0.230E-02-0.123E-02-0.157E-07
DMP: 4 -0.126299803883E+02 -0.16193E-02 -0.88766E-03 448 0.181E-02 0.108E-02
      N    E                   dE          rms(c)
ROT:  1  -0.126767832731E+02 -0.28998E-03 0.172E-02
ROT:  2  -0.126767779750E+02 0.52981E-05 0.107E-02
gam= 0.382 g(H,U,f)=  0.346E-03 0.427E-03 0.120E-07 ort(H,U,f) = 0.377E-03 0.353E-03 0.156E-07
DMP: 5 -0.126305728799E+02 -0.59249E-03 -0.42077E-03 448 0.773E-03 0.730E-03
      N    E                   dE          rms(c)
ROT:  1  -0.126768988318E+02 -0.11556E-03 0.747E-03
ROT:  2  -0.126768983728E+02 0.45897E-06 0.453E-03
gam= 0.382 g(H,U,f)=  0.187E-03 0.190E-04 0.664E-11 ort(H,U,f) = 0.170E-03 0.923E-04 0.143E-08
DMP: 6 -0.126308385498E+02 -0.26567E-03 -0.12240E-03 448 0.206E-03 0.262E-03
      N    E                   dE          rms(c)
ROT:  1  -0.126769916161E+02 -0.92784E-04 0.488E-03
ROT:  2  -0.126769912816E+02 0.33452E-06 0.296E-03
gam= 0.382 g(H,U,f)=  0.878E-04 0.303E-04 0.499E-08 ort(H,U,f) = 0.121E-03-0.637E-04-0.818E-08
DMP: 7 -0.126309120714E+02 -0.73522E-04 -0.55946E-04 448 0.118E-03 0.569E-04
1 F= -.12630912E+02 E0= -.12630912E+02  d E =-.463874E-06
writing wavefunctions

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12樓2012-07-17 13:43:49

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樓主解決這個(gè)問(wèn)題沒(méi)　我用HSE也遇到這個(gè)問(wèn)題了

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遇到同樣的問(wèn)題了

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22樓: Originally posted by skyzhangy at 2013-01-04 11:11:33
遇到同樣的問(wèn)題了

試試加入混合參數(shù)。

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franch: 金幣+2, 謝謝回帖交流。。。。 2015-08-11 11:36:28

優(yōu)化沒(méi)必要用HSE06吧，普通DFT算lattice parameter沒(méi)問(wèn)題。
后面算能帶再用HSE吧，論壇上有很多這方面的帖子。

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22樓: Originally posted by skyzhangy at 2013-01-04 11:11:33
遇到同樣的問(wèn)題了

你好，請(qǐng)問(wèn)你用雜化算能量不收斂的問(wèn)題解決了嗎？如何解決的啊?我遇到一樣的問(wèn)題了
，被困住了。

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挖坑，的確跑著跑著跑到了越來(lái)越高的能量了。。。。也是神奇。。。

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