[CP2K:8433] Re: How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)
satis... at gmail.com
Tue Nov 29 21:46:33 CET 2016
You can some tests with your preferred values of DX and see how your
vibrational frequencies compare with available experimental data for
You see multiple *.out files based on the value of NPROC_REP. If you run
your calculation on 48 processors for example with NPROC_REP of 24, you
will see 48/24 =2 output files.
On Saturday, November 26, 2016 at 4:38:10 PM UTC-5, J. Ye wrote:
> Hi S Ling,
> Thanks very much!
> How to choose a correct or reasonable step size (DX in CP2K)? I think DX
> value should be as close as the displacement of atoms. However, the
> displacement of atoms in real condition should be different. In the
> calculation, we are forced to use the same displacement (DX) to calculate
> the force constant. How does this affect the frequencies. Just curious?
> Maybe it is very minor.
> Why there's many other output generate other than f.out?
> For example, I have f.inp, f.out and other output files (xxr-1.out,
> xx-r-2.out, xx-r-3.out, .......xx-r-9.out). Each xx-r-x.out file looks like
> a single point calculations.
> On Thursday, November 24, 2016 at 4:59:44 AM UTC-6, S Ling wrote:
>> In addition to what Matt said, if you really want to compare results from
>> CP2K and Gaussian, you should: (1) use the all-electron method, i.e. GAPW,
>> in CP2K; (2) use the same basis sets; (3) use the same method to calculate
>> frequencies. For (3), Gaussian calculates frequencies analytically by
>> default, while CP2K calculates frequencies numerically. To calculate
>> frequencies numerically in Gaussian, you should specify Freq=Numer. And
>> also the calculated frequencies may be sensitive to the the step size for
>> numerical differentiation, therefore, you should use the same step size in
>> both calculations. In Gaussian, this is controlled by the Step keyword, see
>> http://www.gaussian.com/g_tech/g_ur/k_freq.htm; in CP2K, this is
>> controlled by the DX keyword.
>> On 24 November 2016 at 10:05, Matt W <Matt... at gmail.com> wrote:
>>> you are not consistently running a non-periodic system - you need a
>>> nonperiodic poisson section too. And
>>> 1. You have
>>> DX 1.0E-03
>>> NPROC_REP 24
>>> FULLY_PERIODIC TRUE
>>> the fully periodic keyword means that CP2K won't remove rotations
>>> (because they aren't there for a crystal with pbc) - so you get an extra 3
>>> 2. You are running a totally different 'model chemistry' in Gaussian
>>> terminology. You can't compare M062X with PBE directly. PBE (GGAs)
>>> typically underbind, bonds too long, frequencies too small. M06 maybe is
>>> better on average.
>>> 3 So you are mixing two things - accurate, i.e. properly performed
>>> calculation at a given level of theory - and agreement with experiment.
>>> Changing the model will change the frequencies. Changing settings (CUTOFF
>>> mainly, probably) will just ensure you get the correct numbers for the
>>> model. You should run PBE in Gaussian to compare to, if this is what you
>>> On Wednesday, November 23, 2016 at 9:40:31 PM UTC, J. Ye wrote:
>>>> Hi all,
>>>> I calculate frequency for small molecules and try to compare with
>>>> Gaussian 09 and experimental results. I show the results from *CP2K *(PBE
>>>> functional-BASIS_MOPLOT, GTH potental, nonperiodic) and * Gaussian09 *(M062X/6-311g(d,p))
>>>> I have several questions:
>>>> 1. You will see the total number of modes obtained from CP2K is 15,
>>>> however 12 modes from Gaussian. Are the first three modes are translation
>>>> modes or rotation modes for C2H4?
>>>> 2. If we only compare the 12 vibration modes, the value for most of
>>>> modes from Gaussian is larger than CP2K. What's the reason for getting
>>>> smaller frequencies from CP2K?
>>>> 3. What is the keyword can strongly affect the frequencies? Affect the
>>>> accuracy of frequencies?
>>>> Thanks very much!
>>>> CP2K Gaussian
>>>> 15 modes
>>>> 807.9613 831.8134
>>>> 942.954 988.1607
>>>> 995.6397 996.8044
>>>> 1045.988 1071.741
>>>> 1206.11 1239.784
>>>> 1373.488 1386.642
>>>> 1446.925 1470.955
>>>> 1646.778 1717.766
>>>> 3158.382 3156.212
>>>> 3171.654 3172.992
>>>> 3269.88 3235.274
>>>> 3270.754 3260.871
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