Re: [Phonopy-users] [**SPAM?**] Re: vasprun.xml does not contain necessary information
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Re: [Phonopy-users] [**SPAM?**] Re: vasprun.xml does not contain necessary information
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From: Shilendra K. S. <sh...@ii...> - 2017-01-12 13:06:07
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Dear Prof. Atsushi Togo,
Thank you for your reply. I want to ask few queries again here.
1: In selective dynamics study we have optimized structure already then
for phonon calculation single point calculation we can do without
selective dynamics study.
2: When we calculate thermodynamic properties by command phonopy -t
mesh.conf then it generate data on screen like that
Calculating thermal properties...
# T [K] F [kJ/mol] S [J/K/mol] C_v [J/K/mol] E [kJ/mol]
0.000 153.4961815 0.0000000 0.0000000 153.4961815
10.000 153.4889793 1.8911221 3.3991602 153.5078905
20.000 153.4480833 6.7914729 12.8844740 153.5839128
30.000 153.3424052 14.9074845 29.4231512 153.7896297
40.000 153.1388856 26.3159143 51.6755501 154.1915222
50.000 152.8067184 40.5307851 76.9936827 154.8332577
60.000 152.3211022 56.8984666 103.4189687 155.7350102
70.000 151.6635778 74.8210784 129.6837924 156.9010533
My query is that how can we take this data in text form like output file
for plotting in different plotter. Thermal_properties.yaml generate same
data in other format but I need in above format.
3: For calculating ZPE for any molecule like Cl2 and H2. How will do
phonon calculation .
Shilendra
> Hi,
>
> Unfortunately, selective dynamics of VASP can't be used with phonopy.
>
> Togo
>
> On Thu, Jan 12, 2017 at 3:50 AM, <sh...@ii...> wrote:
>> Dear Phonopy Users,
>>
>> I want to calculate zero point energy (ZPE) of RuO2_100 surface with H
>> adsorbate having total 63 atoms. After surface optimization, I did
>> Phonon
>> calculation without making supercell with salective dynamics (T T T and
>> F
>> F F tags in POSCAR). My calculation completed successfully.
>>
>> But when I am calculating force constants by command
>>
>> phonopy --fc vasprun.xml
>>
>> It is showing vasprun.xml does not contain sufficient information. Why
>> is
>> it so ? My INCAR tags are:
>>
>> SYSTEM = H_RuO2 (1 1 1)
>> ISTART = 0
>> ICHARG = 2
>> PREC = Accurate
>> ENCUT = 400.000
>> IBRION = 8
>> EDIFF = 1.0e-08
>> IALGO = 38
>> ADDGRID = .True.
>> ISMEAR = 0
>> SIGMA = 0.1
>> LREAL = .False.
>> LWAVE = .False.
>> LCHARG = .False.
>>
>> Thank You All
>> Shilendra
>>
>> Shilendra Kumar Sharma
>> Ph.D. Student
>> Indian Institute of Technology, Kanpur
>> (U.P.)-India
>>
>>
>>
>>
>>
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>
>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>
> ------------------------------------------------------------------------------
> Developer Access Program for Intel Xeon Phi Processors
> Access to Intel Xeon Phi processor-based developer platforms.
> With one year of Intel Parallel Studio XE.
> Training and support from Colfax.
> Order your platform today. http://sdm.link/xeonphi
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
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