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exercises:2017_ethz_mmm:hfx_h2ion [2017/02/22 10:01] (current)
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 +====== Hartree-Fock exchange for the dihydrogen cation ======
  
 +The goal of this exercise is to calculate the dissociate enery profile of the [[wp>​Dihydrogen_cation|dihydrogen cation]] $H_2^+$.
 +The curve should be record for three different fractions of Hartree-Fock exchange:
 +  * 0% HF exchange, 100% PBE exchange
 +  * 50% HF exchange, 50% PBE exchange
 +  * 100% HF exchange, 0% PBE exchange
 +
 +===== Questions =====
 +  * Report the dissociation curve for the $H^+_2$ ion, for the three fractions of Hartree-Fock exchange employed.
 +
 +===== Required Files =====
 +
 +==== Input File ====
 +<code - H2ion.inp>​
 +&GLOBAL
 +  PROJECT H2ion
 +  RUN_TYPE ENERGY
 +&END GLOBAL
 +
 +&​FORCE_EVAL
 +  METHOD Quickstep
 +  &DFT
 +    ! data-files for basis-set and pseudo-potentials
 +    BASIS_SET_FILE_NAME HFX_BASIS  ​
 +    POTENTIAL_FILE_NAME POTENTIAL
 +    ​
 +    &​MGRID ​             ! resolution of finest grid, higher values give more accurate results
 +      CUTOFF 400
 +    &END MGRID
 +
 +    &​POISSON ​           ! Non periodic calculation needs Poisson solver
 +      PERIODIC NONE
 +      PSOLVER ​ WAVELET
 +    &END POISSON
 +    ​
 +    &​SCF ​                ! need to achieve SCF-convergence at large H-H distances
 +      &OT
 +        PRECONDITIONER FULL_ALL
 +      &END OT
 +    &END SCF
 +    ​
 +    CHARGE 1             ! H2 cation is positively charged...
 +    MULTIPLICITY 2       ! ...and therefore in a doublet spin state...
 +    LSD                  ! ...so that we have to run an unrestricted Kohn-Sham calculation
 +    ​
 +    &​XC ​                 ! Exchange and Correlation settings
 +      &​XC_FUNCTIONAL
 +        &PBE
 +          SCALE_X 0.5   ! amount of PBE eXchange (vary consistently with the HF/​FRACTION)
 +          SCALE_C 1.0    ! amount of PBE Correlation. DO NOT VARY!!!!!!
 +        &END
 +      &END XC_FUNCTIONAL
 +      &HF
 +        FRACTION 0.5    ! amount of HF eXchange (vary consistently with PBE/​SCALE_X)
 +        &​SCREENING
 +          EPS_SCHWARZ 1.0E-10
 +        &END
 +      &END HF
 +    &END XC
 +  &END DFT
 +
 +  &SUBSYS
 +    &​TOPOLOGY
 +      &​CENTER_COORDINATES ​ ! keep atoms away from box borders, would confuse Poisson solver
 +      &END
 +    &END
 +    &CELL
 +      ABC 15.0 15.0 15.0
 +      PERIODIC NONE  ! Non periodic calculation. ​
 +    &END CELL
 +    &COORD
 +       ​H ​   0.0   ​0.0 ​  0.0
 +       ​H ​   0.42  0.0   ​0.0 ​ ! vary H-H distance to record dissociation profile
 +    &END COORD
 +    &KIND H
 +      BASIS_SET DZVP-GTH
 +      POTENTIAL GTH-PBE-q1
 +    &END KIND
 +  &END SUBSYS
 +&END FORCE_EVAL
 +</​code>​
 +
 +==== Basis Set ====
 +<code - HFX_BASIS>​
 +H DZVP-GTH
 +  3
 +  1  0  0  3  1
 +        8.3744350009 ​ -0.0283380461 ​
 +        1.8058681460 ​ -0.1333810052 ​
 +        0.4852528328 ​ -0.3995676063 ​
 +  1  0  0  1  1
 +        0.1658236932 ​  ​1.0000000000
 +  2  1  1  1  1
 +        0.7270000000 ​  ​1.0000000000
 +#
 +C DZVP-GTH
 +  3
 +  2  0  1  3  1  1
 +        4.3362376436 ​  ​0.1490797872 ​ -0.0878123619
 +        1.2881838513 ​ -0.0292640031 ​ -0.2775560300
 +        0.4037767149 ​ -0.6882040510 ​ -0.4712295093
 +  2  0  1  1  1  1
 +        0.1187877657 ​  ​1.0000000000 ​  ​1.0000000000
 +  3  2  2  1  1
 +        0.5500000000 ​  ​1.0000000000
 +</​code>​
 +
 +==== Pseudo Potential ====
 +<code - POTENTIAL>​
 +H GTH-PBE-q1
 +    1
 +     ​0.20000000 ​   2    -4.17890044 ​    ​0.72446331
 +    0
 +#
 +C GTH-PBE-q4
 +    2    2
 +     ​0.33847124 ​   2    -8.80367398 ​    ​1.33921085
 +    2
 +     ​0.30257575 ​   1     ​9.62248665
 +     ​0.29150694 ​   0
 +</​code> ​     ​
exercises/2017_ethz_mmm/hfx_h2ion.txt ยท Last modified: 2017/02/22 10:01 (external edit)