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jackwangee

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] hybrid XC not allowed in non-scf calculations ÇóÖú

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hybrid XC not allowed in non-scf calculations

input file
&CONTROL
    calculation = "nscf"
    max_seconds =  8.64000e+04
    outdir      = "./"
    prefix      = "espresso"
    pseudo_dir  = "./pseudopot"
    title       = "h(SCF)"
    wf_collect  = .TRUE.
    wfcdir      = "./"
/

&SYSTEM
    a                     =  3.11000e+00
    c                     =  4.98000e+00
    degauss               =  1.00000e-02
    ecutrho               =  5.00000e+02
    ecutwfc               =  2.50000e+01
    exxdiv_treatment      = "gygi-baldereschi"
    ibrav                 = 4
    input_dft             = "hse"
    nat                   = 4
    nbnd                  = 12
    nqx1                  = 1
    nqx2                  = 1
    nqx3                  = 1
    ntyp                  = 2
    occupations           = "smearing"
    smearing              = "gaussian"
    x_gamma_extrapolation = .TRUE.
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&DOS
    degauss =  1.00000e-02
    deltae  =  1.00000e-02
    emax    =  5.00000e+01
    emin    = -5.00000e+01
    ngauss  = 0
/

&PROJWFC
    degauss =  1.00000e-02
    deltae  =  1.00000e-02
    emax    =  5.00000e+01
    emin    = -5.00000e+01
    ngauss  = 0
/

K_POINTS {automatic}
5  5  5  0 0 0

ATOMIC_SPECIES
Al     26.98154  Al.pbe-rrkj.UPF
N      14.00674  N.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Al      1.555016   0.897771   0.000000
Al      0.000000   1.795541   2.490000
N       1.555016   0.897771   1.902360
N       0.000000   1.795541   4.392360

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jackwangee

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ÒýÓûØÌû:
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jackwangee

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Ab Initio Amateur

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