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When I optimize the structure, the bonds between carbon atoms disappear, as shown in the figure. What could be the problem? enter image description here

my input file

&CONTROL
    calculation   = 'vc-relax'
      prefix      = 'Acene'
     outdir       = './outdir'
    pseudo_dir    = './pseudo'
        verbosity = 'high'
    etot_conv_thr = 0.0001
    forc_conv_thr = 0.001
            nstep = 100
          tstress = .true.
          tprnfor = .true.
/
&SYSTEM
    a     =  1.00000e+01
    b     =  1.49977e+01
    c     =  1.43281e+01
    ibrav = 8
    nat   = 12
    ntyp  = 2
    degauss     = 1.00000e-02
    ecutrho     = 480
    ecutwfc     = 40
    input_dft   ='PBE'
    occupations = "smearing"
    smearing    = "gaussian"
    
/

 &ELECTRONS
            electron_maxstep = 150
                    conv_thr = 1.0D-6
                 mixing_mode = 'plain'
                 mixing_beta = 0.3
             diagonalization = 'david'
 /
   

/
&IONS
                ion_dynamics = 'bfgs'
 /
 &CELL
                cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
H       1.00794  H.pbe-van_ak.UPF
C      12.01070  H.pbe-van_ak.UPF



ATOMIC_POSITIONS (angstrom)
C       5.000000   8.197203   5.954455
C       5.000000   6.800473   5.954455
C       5.000000   6.102108   7.164058
C       5.000000   6.800473   8.373661
C       5.000000   8.197203   8.373661
C       5.000000   8.895568   7.164058
H       5.000000   8.748257   5.000000
H       5.000000   6.249419   5.000000
H       5.000000   5.000000   7.164058
H       5.000000   6.249419   9.328116
H       5.000000   8.748257   9.328116
H       5.000000   9.997676   7.164058



K_POINTS {gamma}


enter code here
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  • $\begingroup$ +1 but please edit the grammar in your question. This site has high-quality standards, and I don't think anyone wants those standards to slip. Also, please make a more descriptive title for your question. $\endgroup$ Aug 11, 2023 at 18:28
  • 1
    $\begingroup$ @NikeDattani thank you very much $\endgroup$
    – SOELHADFI
    Aug 11, 2023 at 18:34
  • 4
    $\begingroup$ You used the wrong pseudo potential (H.pbe-van_ak.UPF) for the C ions. Indeed the results corresponds to 6 interacting H2 molecules and you should be able to verify it. $\endgroup$
    – Salvios
    Aug 11, 2023 at 20:58
  • $\begingroup$ @SalviosThank you for your response. Can you provide some information on the pseudopotential that I should utilize? $\endgroup$
    – SOELHADFI
    Aug 12, 2023 at 15:00
  • 1
    $\begingroup$ C.pbe-van_ak.UPF $\endgroup$ Aug 13, 2023 at 6:43

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