Juan Pablo,
Attached you'll find some notes I wrote some time ago when I compiled
dftb+ in my notebook under cygwin using g95. Note that you need to
install some libraries first. I didn't check that instructions with the
later snapshot, so pay attention to point 4 in the text file.
Hope this helps.
Regards,
Reinaldo
juan pablo escribió:
> Dear Bálint,
>
> has somebody compiled DFTBplus for windows/cygwin? I was going to send
> this question to the mailing list, but thought I should check with you
> first.
>
> cheers.
> juan pablo
>
> 2009/1/6 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
>> Dear Mark,
>>
>>> I have been attempting to reproduce some binding energy calculations for
>>> water clusters (J.Phys.Chem.A. 111,2007, 10861).
>>> I have attached my results and the previously published results in
>>> addition to my dftb_pin.hsd file. The problem is that I am unable to
>>> reproduce their binding energies. Has anyone else attempted these
>>> calculations?
>>> Any help would be greatly appreciated
>> It's unfortunately impossible to reproduce your results as you should
>> specify which Slater-Koster set you used for the calculations, and also
>> which geometry you used as starting (or obtained as final) geometry for
>> the 2H2O case, where the are several possibilites.
>>
>> Using the mio-0-1 set, I obtained the same total energy for H2O, as
>> you did, but a different one for 2H2O, probably due to the differing
>> geomtry. Attached, you find the appropriate input for 2H2O, which I'm
>> pretty sure similar to the one the authors of the paper used, as I get
>> exactly the same binding energy as them. (This corresponds to the
>> geometry of water dimer 1, see the suplementary material of the paper.)
>> For the 3H2O I can't tell, as I have no clue, which configuration they used.
>>
>>
>> Best regards
>>
>> Bálint
>>
>>
>> --
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/en/~b_aradi
>>
>>
>> Geometry = GenFormat {
>> 6 C
>> O H
>> 1 1 -1.43934459 -0.15370440 0.00000000
>> 2 1 1.40727283 0.15824426 0.00000000
>> 3 2 -0.47595441 0.01312376 0.00000000
>> 4 2 -1.87146143 0.71280249 0.00000000
>> 5 2 1.70130425 -0.33540865 -0.77909584
>> 6 2 1.70130425 -0.33540865 0.77909584
>> }
>> Driver = ConjugateGradient {
>> MaxForceComponent = 1e-5
>> }
>>
>> Hamiltonian = DFTB {
>> SCC = Yes
>> SCCTolerance = 1.00E-6 # Extremely small!
>> MaxAngularMomentum = {
>> O = "p"
>> H = "s"
>> }
>> SlaterKosterFiles = Type2FileNames {
>> Separator = "-"
>> Suffix = ".skf"
>> }
>> }
>>
>> ParserOptions = {
>> ParserVersion = 3
>> }
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at dftb-plus.info
>> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>>
>>
>
>
>
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