[Pw_forum] ev.x gives wrong results

Wed Jul 29 17:24:28 CEST 2015

similar but not the same. The fitting parameter for V0 is 1165.10028469
A^3, Bulk modulus is 808.33GPa and its derivative is -31.54200148. The
derivative is very different.

On Wed, Jul 29, 2015 at 11:03 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Which parameters do you obtain for V0 (equilibrium volume), K0 (bulk
> modulus), dK0/dP?
>
> Paolo
>
> On Wed, Jul 29, 2015 at 4:13 PM, anyy zsj <zsjanyy at gmail.com> wrote:
>
>> Thank you. But there is still a discrepancy for the following data set:
>> 10.3      -54.420098694852939
>> 10.4      -54.716135146323531
>> 10.5      -54.894109787500000
>> 10.7      -53.873787839705884
>> modified ev.x gives 10.46368, while the fitting is 10.52255.
>>
>>
>> On Wed, Jul 29, 2015 at 4:23 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> Funny: one of the parameters of the fit is good for small unit cells,
>>> but too small for larger cells. In line 162 of PW/tools/ev.f90, replace
>>>       deltapar(1) = 0.1d0
>>> with something larger:
>>>       deltapar(1) = 1.0d0
>>> should be sufficient. Thank you for noticing this
>>>
>>> Paolo
>>>
>>> On Tue, Jul 28, 2015 at 6:06 PM, anyy zsj <zsjanyy at gmail.com> wrote:
>>>
>>>> This data set is actual calculated because I use a large supercell:
>>>> 10.1      -48.570860572794118
>>>> 10.3      -49.368013045588235
>>>> 10.5      -49.714550792647060
>>>> 10.7      -49.667482497058820
>>>> 10.9      -49.305953287500003
>>>> But the fitting results are not compatible.
>>>>
>>>> 2015-07-28 12:01 GMT-04:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
>>>>
>>>>> Please show me a set of data *produced by actual calculations* that
>>>>> ev.x doesn't fit properly
>>>>>
>>>>> paolo
>>>>>
>>>>> On Tue, Jul 28, 2015 at 5:51 PM, anyy zsj <zsjanyy at gmail.com> wrote:
>>>>>
>>>>>> Thank you very much!
>>>>>> Sure it is angstrom. My concern is that with the same data, ev.x and
>>>>>> the manual fitting give different results as shown above. So I believe
>>>>>> something is there.
>>>>>> The discrepancy is gone if I use a small lattice parameter. For
>>>>>> example, if I scale the data by 1/3, both of them give the same results. So
>>>>>> what's going on?
>>>>>>
>>>>>> 2015-07-28 11:44 GMT-04:00 Paolo Giannozzi <p.giannozzi at gmail.com>:
>>>>>>
>>>>>>> On Tue, Jul 28, 2015 at 5:26 PM, anyy zsj <zsjanyy at gmail.com> wrote:
>>>>>>>
>>>>>>>
>>>>>>>>    1.4989396432   -6.0466776328
>>>>>>>>    1.5430233198   -6.0795705718
>>>>>>>>    1.5879629631   -6.0993455319
>>>>>>>>    1.6804430727   -5.9859764266
>>>>>>>> The first column is volume and the second energy with Ry. After
>>>>>>>> ev.x I input Ang, noncubic, 4, it gives me a results of 0.40 for minimal
>>>>>>>> volume. It is certainly wrong.
>>>>>>>>
>>>>>>>
>>>>>>> of course it is: ev.x assumes that the input data corresponds to a
>>>>>>> physical EOS. Your data isn't physical: the volume is way too small
>>>>>>>
>>>>>>>>
>>>>>>>> Another example for the below data:
>>>>>>>> 10.1      -48.570860572794118
>>>>>>>> 10.3      -49.368013045588235
>>>>>>>> 10.5      -49.714550792647060
>>>>>>>> 10.7      -49.667482497058820
>>>>>>>> 10.9      -49.305953287500003
>>>>>>>> The first column is lattice constant with angstrom and the second
>>>>>>>> energy with Ry.
>>>>>>>>
>>>>>>> After ev.x I input Ang, sc, 4, it gives me 10.50369, while I get a
>>>>>>>> different value 10.57517 by fitting to the formula in PRB 28,5480 (1983)
>>>>>>>> of Murnaghan's equation.:
>>>>>>>> http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/appendices/appendix-eos.html
>>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> sure that the first column is in angstrom and not a.u.? This is what
>>>>>>> I get assuming it is in a.u.:
>>>>>>>
>>>>>>>  # equation of state: murnaghan.        chisq = 0.5402D-05
>>>>>>> # a0 = 10.5740 a.u., k0 =13776 kbar, dk0 =  4.17 d2k0 =  0.000 emin
>>>>>>> =  -49.73649
>>>>>>> # a0 =  5.59554 Ang, k0 =1377.7 GPa,  V0 = ******* (a.u.)^3,  V0
>>>>>>> =175.197 A^3
>>>>>>>
>>>>>>> note the small value of the |chi|^2 (chisq) of the fit
>>>>>>>
>>>>>>> Paolo
>>>>>>>
>>>>>>> I have tested many groups of data but the discrepancy is there for
>>>>>>>> those large lattice parameters. Does ev.x use another equation or something
>>>>>>>> else I have missing? Thank you very much.
>>>>>>>>
>>>>>>>> _______________________________________________
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>>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> --
>>>>>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Pw_forum mailing list
>>>>>>> Pw_forum at pwscf.org
>>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>>>
>>>>>>
>>>>>>
>>>>>> _______________________________________________
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>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
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>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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