Hirshfeld charge of MoS2 in cp2k
gabri... at gmail.com
Tue Nov 21 23:16:49 UTC 2017
It might be because the Mo basis set is effectively larger than the S one.
For instance, if you were to use a SZV-MOLOPT-SR for Mo and DZVP-MOLOPT-SR
for S and look at the mulliken charges you would see that the signs are
also correct, while they are wrong if you use DZVP for both elements. I am
not suggesting to use a SZV for production though. The point on the
mulliken charges is just to illustrate the effect of a different basis set
size for the two elements.
On Tuesday, November 21, 2017 at 3:22:02 PM UTC+1, any... at gmail.com wrote:
> Dear Gabriele,
> Thank you very much for the kind reply! I tried rerun the calculations
> with your suggestions(I used the self-consistent hirshfeld and shape
> function density, also the new TZVP basis for Mo ), now it gives the Net
> charge for Mo 0.319 and -0.160 for S. Is this means the basis set on Mo
> is stronger than S? I'll rerun several tests. Thank you again.
> 在 2017年11月20日星期一 UTC+1下午3:55:53，Gabriele写道：
>> Dear Yun,
>> You can try to compute the charges using self-consistent hirshfeld
>> partitioning (use SELF_CONSISTENT T inside the section &HIRSHFELD..&END)
>> and using SHAPE_FUNCTION DENSITY. It has been highlighted before that there
>> is in general a dependence of the charges on the basis set on MoS2 (see
>> For the DZVP-MOLOPT-SR basis, setting self consistent partitioning will
>> give the right sign of the charges. We have also noticed that using this
>> scheme there is not a significant dependence of the charges wrt to the size
>> of the basis set. However, it is worth checking the dependence on the basis
>> set size of the geometry and of other properties that may be relevant for
>> your specific case.
>> For that, you may want to check the file BASIS_MOLOPT_UCL, which is an
>> extended molopt basis set library.
>> On Monday, November 20, 2017 at 2:26:15 PM UTC+1, any... at gmail.com
>>> Dear all,
>>> I run the cell_opt for 4x4x1 MoS2 system and I want to analyze
>>> the Hirshfeld charges, the result shows the Net charge of Mo and S are
>>> -1.243 and 0.622, respectively. But I thought the charge of Mo should be
>>> positive while S should be negative.
>>> Can anybody help me to see if there are any problems or I misunderstood
>>> it? Thank you very much in advance.
>>> Kind regards,
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