[CP2K-user] confusion of pdos calculated results
兰晶岗
ljg19... at gmail.com
Tue Aug 6 14:12:09 UTC 2019
I will use F-D smearing for the metallic system.
For the PDOS, the valence electron expand according to the basis set. DZVP.
As metioned in the reference "In this work, basis sets for the elements H,
C, N, O, F, Si, P, S, and Cl are presented. The library contains basis sets denoted
m-SZV
(1s1p∕1s)*(1s1p∕1s)**, m-DZVP **(2s2p1d∕2s1p)*(2s2p1d∕2s1p), m-TZVP (3s3p1d∕
3s1p)(3s3p1d∕3s1p), m-TZV2P (3s3p2d∕s2p)(3s3p2d∕s2p), and m-TZV2PX (3s3p2d1f
∕3s2p1d)
(3s3p2d1f∕3s2p1d) for each of the above elements and is available as
supplementary material or can be downloaded from the CP2K website."
Gaussian basis sets for accurate calculations on molecular systems in gas
and condensed phases
J. Chem. Phys. *127*, 114105 (2007); https://doi.org/10.1063/1.2770708
On Monday, 5 August 2019 05:15:34 UTC+2, Fan Tian wrote:
>
> Dear CP2K Users/Experts,
>
> I have got the pdos file from cp2k run for a metallic orangic molecular (a
> metallic nanocluster). There are C, H, P, S, Ag and Cu atoms in the
> molecular, and therefore produced s, p, d and f states for the atoms. The
> pdos for Ag and Cu seems reasonable. however, the presence of states for C,
> S, P and H are very confusing for me. For C, S and P atoms there are s, p
> and d states present. it is reasonable for those atoms generated d states
> or there are something wrong in my input file?
>
> The following is my input file
>
> ###############################################################################################################################################################
> &GLOBAL
> PROJECT Ag12Cu2_sp
> RUN_TYPE energy
> PRINT_LEVEL medium
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &SUBSYS
> &CELL
> A 35 0 0
> B 0 35 0
> C 0 0 35
> PERIODIC NONE
> &END CELL
> &TOPOLOGY
> COORD_FILE_NAME Ag12Cu2_opted.xyz
> COORDINATE xyz
> &CENTER_COORDINATES
> &END CENTER_COORDINATES
> &END TOPOLOGY
> &KIND Ag
> BASIS_SET DZVP-MOLOPT-SR-GTH-q11
> POTENTIAL GTH-PBE-q11
> &END KIND
> &KIND Cu
> BASIS_SET DZVP-MOLOPT-SR-GTH-q11
> POTENTIAL GTH-PBE-q11
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-GTH-q5
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-GTH-q6
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND S
> BASIS_SET DZVP-MOLOPT-GTH-q6
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND P
> BASIS_SET DZVP-MOLOPT-SR-GTH-q5
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH-q4
> POTENTIAL GTH-PBE-q4
> &END KIND
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH-q1
> POTENTIAL GTH-PBE-q1
> &END KIND
> &END SUBSYS
> &DFT
> BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
> POTENTIAL_FILE_NAME ./POTENTIAL
> CHARGE 0
> &POISSON
> PERIODIC none
> POISSON_SOLVER wavelet
> &END POISSON
> &QS
> METHOD GPW
> &END QS
> &MGRID
> CUTOFF 250
> NGRIDS 4
> REL_CUTOFF 30
> &END MGRID
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-05
> MAX_SCF 200
> &OT
> PRECONDITIONER FULL_SINGLE_INVERSE
> MINIMIZER DIIS
> &END OT
> &OUTER_SCF ! repeat the inner SCF cycle 10 times
> MAX_SCF 10
> EPS_SCF 1.0E-5 ! must match the above
> &END
> &MIXING T
> ALPHA 0.5
> METHOD PULAY_MIXING
> NPULAY 5
> &END MIXING
> &PRINT
> &RESTART
> &END RESTART
> &END PRINT
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &XC_GRID
> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd
> derivatives of the XC functional
> &END XC_GRID
> &END XC
> &PRINT
> &E_DENSITY_CUBE
> STRIDE 1 1 1
> &END
> &TOT_DENSITY_CUBE
> STRIDE 1
> &END
> &MO_CUBES
> NHOMO 10
> NLUMO 10
> &END
> &PDOS
> NLUMO -1
> COMPONENTS
> &END PDOS
> &END PRINT
> &END DFT
> &END FORCE_EVAL
>
> #######################################################################################################################################################
>
> this is my generated C pdos file
>
>
> #######################################################################################################################################################
> # Projected DOS for atomic kind C at iteration step i = 0, E(Fermi) =
> -0.130250 a.u.
> # MO Eigenvalue [a.u.] Occupation
> s py pz px
> d-2 d-1 d0 d+1 d+2
> 1 -0.788556 2.000000 0.60114238
> 0.04517697 0.02757000 0.05953101 0.00147479
> 0.00535724 0.02837344 0.01460750 0.01379350
> 2 -0.788551 2.000000 0.60119983
> 0.04571463 0.02713235 0.05967614 0.00145228
> 0.00539216 0.02854598 0.01474029 0.01343909
> 3 -0.787669 2.000000 0.60164941
> 0.06335227 0.04568403 0.02397954 0.00205072
> 0.00087165 0.02526124 0.00395660 0.03159312
> 4 -0.787639 2.000000 0.60169428
> 0.06332581 0.04548456 0.02416818 0.00204703
> 0.00087299 0.02537493 0.00396994 0.03147265
> 5 -0.785662 2.000000 0.60090428
> 0.03848360 0.04548544 0.04381844 0.00265392
> 0.02150218 0.00537264 0.01413766 0.02113812
> 6 -0.785620 2.000000 0.60087843
> 0.03896225 0.04521549 0.04330063 0.00267091
> 0.02100816 0.00553442 0.01457253 0.02105923
> 7 -0.781051 2.000000 0.59601551
> 0.07682683 0.03676764 0.05401189 0.00102739
> 0.00060880 0.03832022 0.00485420 0.01450966
> 8 -0.781040 2.000000 0.59575007
> 0.07993935 0.03509379 0.05264171 0.00099089
> 0.00053817 0.03970504 0.00484215 0.01322257
> ...
>
> ########################################################################################################################################################
>
> Best regard!
>
>
> Fan Tian
>
> Wuhan Institute of Technology
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190806/2d996ea0/attachment.htm>
More information about the CP2K-user
mailing list