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eascrizziundefined

eascrizzi

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Recent Best Controversial

  • USE OF GHOSTS keyword
    eascrizziundefined eascrizzi

    Hi Othmen!

    I think that you have a problem in the geometry sections of your input files. When dealing with monoclinic structures, only one angle (beta) has to be specified as alfa and gamma are 90 by default, see page 22 of Crystal User's Manual. Furthermore, in input1 the atomic coordinates are missing, while in input2 94 atoms coordinates are written but you specified that 95 atoms are present.

    Let me know if you have other problems 🙂


  • Anisotropic net in properties
    eascrizziundefined eascrizzi

    Hi aimipa!

    Yes there is an option to set an anisotropic grid from NEWK, you can find it at page 346 of the CRYSTAL User's Manual, see also the screenshot I attach below. You have to set IS=0 and then you can choose three different shrinking factors along B1, B2 and B3.

    For example:

    NEWK
    0 12
    12 8 4
    

    sets a shrinking factor of 12, 8 and 4 along the three reciprocal lattice vectors.

    I have never tested this anisotropic option in a BOLTZTRA calculation, would you mind let me know if it works? 🙂

    newk.png


  • Spin polarised calculation
    eascrizziundefined eascrizzi

    Dear Gryffindor,

    As Aleks correctly pointed out, the problem in your calculation is that the SCF does not manage to converge. Particular attention has to be paid when dealing with spin polarized calculations: you should monitor in your output file how the spin density eveolves during the SCF procedure.

    If you look in your OUTPUT.d12.txt file, you will see that at CYCLE 0 the spin density on your cobalt atoms looks like this

    TOTAL ATOMIC SPINS  :
      3.0000000  -3.0000000   3.0000000  -3.0000000   3.0000000  -3.0000000
    

    And it is totally coherent with your antiferromagnetic input setting. But at CYCLE 2 it looks like this

    TOTAL ATOMIC SPINS  :
       0.6795143  -0.5759257   0.5922359  -0.6379062   0.6630575  -0.6747715
    

    This means that the spin setting you wanted to obtain is already lost, the spin density on your cobalt atom is close to zero and the calculation is not going towards the solution you would like.
    One thing that can be done is incresing the FMIXING, which helps mantaining your input spin setting. Furthermore, SPINLOCK and the DIIS convergence accelerator (present by deafault) do not go well together.

    From the file I attach (in which both input and output are reported), you can see that if FMIXING is set equal to 95 and if the DIIS accelerator is activated only when the SPINLOCK is disabled, your system SCF procedure converges smoothly in 30 cycles. Your can try to optimize the geometry with these settings.

    zif9.out

    Hope it helps,
    Eleonora

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