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ABINIT(HSE06, PBE0, B3LYP)

 ここではABINITを用いたHSE06, PBE0, B3LYP計算での入力ファイルとその結果を掲載していく。
Please, see /test/s/libxc/Input/t42.in and /test/s/libxc/Input/t41.in
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Ubuntu 12.04 (precise) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.7 GiB
Abinit 7.6.4
コンパイラ: gfortran
VESTA v.2.1.6
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PAW: http://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html 
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■ GW calculation type: gwcalctyp

0-9: 1-shot
10-19: self-consistent (energy only)
20-29: self-consistent (energy and wavefunction)

0: standard Plasmon-Pole model GW calculation  (1-shot)
2: GW calculation using numerical integration (contour deformation method) (1-shot)

10: standard Plasmon-Pole model GW calculation (self-consistent (energy only))
12: GW calculation using numerical integration (contour deformation method) (self-consistent (energy only))

20: standard Plasmon-Pole model GW calculation (self-consistent)
22: GW calculation using numerical integration (contour deformation method) (self-consistent)

HSE06: 105 (1-shot), 125 ( self-consistent)
PBE0: 205 (1-shot), 225 ( self-consistent )
B3LYP: 305 (1-shot), 325 ( self-consistent )
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■ SCF (HSE06, spin)

□ case.files
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case.in
case.out
casei
caseo
casetmp
Fe.GGA_PBE-JTH.xml
V.GGA_PBE-JTH.xml
Al.GGA_PBE-JTH.xml
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□ case.in
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# Hybrid functional calculation
# in a self-consistent approach
# Dataset 1: ground state calculation with WFK output
# Dataset 2: calculation of the HSE06 first iteration
#
ndtset   2
gwpara   2
enunit   1
gw_qprange -14  # Compute correction for all the bands

# Dataset1: usual self-consistent ground-state calculation
#Definition of the k-point grid
#occopt 1           # Semiconductor
occopt 3
tsmear 0.002

# Definition of the k-point grid
kptopt 1           # Option for the automatic generation of k points, taking
                   # into account the symmetry
ngkpt   4 4 4
nshiftk  1
shiftk  0.0 0.0 0.0   # The mesh contains the Gamma point
                      # so that we can evaluate the QP correction for this point.
istwfk     *1           # Option needed for Gamma

# Common to all hybrid calculations
getkss      1        # Obtain KSS file from previous dataset
ecutwfn     11.5     # Planewaves to be used to represent the wavefunctions
ecutsigx    11.5     # Planewaves to be used to represent the exchange operator
#nkptgw      1           
#bdgw        1  8  
#kptgw       0.0 0.0 0.0
#symsigma    1
getqps     -1

# Dataset2: Calculation of the 1st HSE06 iteration
optdriver2  4
gwcalctyp   125
#gwcalctyp2  115
 icutcoul2  5          # short-range exchange only
     rcut2  9.090909   # corresponds to omega = 1/rc = 0.11 bohr^1

# Dataset2: Calculation of the PBE0  band gap
#optdriver2  4
#gwcalctyp2  215
# icutcoul2  6          # full range exchange

# Dataset2: Calculation of the B3LYP band gap
#optdriver2  4
#gwcalctyp2  315
# icutcoul2  6          # full range exchange

# Definition of the planewave basis set      
# energy cutoff [Ha]:
ecut         24 # Maximal kinetic energy cut-off, in Hartree
#pawecutdg    24

nsppol 2

# Definition of the SCF procedure
nstep   250        # Maximal number of SCF cycles
diemac  12.0      # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

tolvrs   1.0d-15

# cif2cell start

# cif2cell end
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