Thank you Naveen for your reply. Yeah it was of good help. But I also found an easier way to calculate the HESSIAN MATRIX to get the frequencies. Here is the link if you like to have a look

http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_5_IBRION_6.html

Best regards,

For those who might be still looking for an answer to this question:

There are two ways to do this both which require you first to calculate a Hessian matrix and find the frequencies from there, we used to use handful of scripts but now this is build into VASP.

http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_5_IBRION_6.html

When calculating the Hessian matrix you have to set 

NFREE (number of displacements in every direction) I would start with 2

POTIM (step size) this depends on your system 0.015 is default

you might want to converge for these parameters, too.

If you also want to calculate the elastic constant you have to change isif

When your calculations are done you can use a script called freq_ibrion5.pl to get the frequencies.

Command

freq_ibrion5.pl OUTCAR

output files: eigs.dat and modes.mat

Hope find this helpful

Thank you very much for ypur information. Can U give link of that script  of freq_ibrion5.pl ????  where i can get that??????

http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_5_IBRION_6.html

I haven't used Ibrion=6 but that should be much faster since it only consider displacements there the symmetry is inequivalent while ibrion=5 calculates all three cartesian direction for all free atoms.

freq_ibrion5.pl is what you use after your normal modes of vibration calculations finish. Then you have to use freq_ibrion5.pl OUTCAR to extract the eigs (vibrational frequencies.  I think there is a script in the vtst.... Package called zpe that calculates zero point energy for you but I'm not sure of the input files. I would recommend do it by hand first just to compare and be sure.

You can also just view the OUTCAR file after calculations are done to extract the frequencies in case this script does not work for you.

Hope this helps you

Thank you very much sir for this information......

Thanks a lot! Is there any script to calculate entropy from the vibrational frequencies obtained from VASP?

Thanks

You're welcome!

I do have an excel sheet for calculating such entropy. I can send it to your email if you want. 

Awesome! Could you send it to my email: [email protected]? Thanks a lot!

I want to calculate gibbs free energy for adsorption of OH(minus) on an oxide surface.

I am using NSW=1, NFREE=2 and IBRION=5. Can anybody help with these tags, whether is it right/good way of doing. In addtion, can anybody suggest how to add or include charge (anion OH) in VASP calculations?

Thanks in advance..

I downloaded and installed Gibbs2. Which script I can use for Gibbs2 to get Gibb's free energy from Vasp data?

Thanks very much!!

Dear Younes, can you send me script to calculate entropy from the vibrational frequencies obtained from VASP . My email_id is [email protected]

Hi Younes,

could you also send me the scritp and spreadsheet to [email protected]

thank you

Hi Isaac,

You should have it in your email. Hope that helps

Best regards,

Younes

Dear Isaac Markus,

Can you forward it to me. My email is [email protected].

Dear Shilendra,

Please check your emails. 

Hey, Younes

Would you please send me the script for vibration mode calculation and the spread sheet for entropy calculation? My email address is [email protected].

In addition, I also want to calculate the gibbs free energy change during an adsorption process. I appreciate it lot if anybody can let me know that if NFREE=2 is the best parameter to use for this kind of calculation?

Same for me : [email protected]

Thanks!

Hi Younes,

Do you have any experience with the speeds of IBRION 6 and 8 ?

6 uses finite diff method to calculate the IFCs and 8 uses DFPT.

http://cms.mpi.univie.ac.at/vasp/vasp/Vibrational_frequencies_relaxed_ion_static_dielectric_tensor_relaxed_ion_piezoelectric_tensor.html#incar-relaxedion

Also how to decide which one to use.

BW,

Bonny

Hi Younes,

I am also facing problem in calculating the entropy. I am very glad if you could send me the script and excel sheet for such calculation.

Thank You in advance! ([email protected])

Hi  Younes,

Could you send me the excell sheet for calculating the entropy  by my email: [email protected] . Thank you

hello Younes ! Could you please let me know how to calculate the entropy from OUTCAR data. I already did the frequency calculation. Could you please help me out here. Thank you so much. my email is [email protected]

Hi Younes,

Can you send me the excell sheet for calculating the entropy to my mail?

[email protected]

thanx a lot!!!

Hi Younes,

Please, can you also send me the script and the excel sheet for calculating entropy from the vibrational frequency obtained from VASP. My email address is [email protected].

Hi Younes,

Could you please send me the script and the excel sheet for calculating entropy from the vibrational frequency obtained from VASP.

My email is: [email protected]

Thanks a lot.

SK

Hi Younes, 

Can you please send me the script and spread sheet? My email address is [email protected]

Thanks!

Hi Younes

Could you please send me the script and excel spread sheet to estimate the free energy from frequency calculation in VASP in my email id: [email protected]?

Thank you very much.

 Dear Younes,

Can you please send me the INCAR file by which you calculate the frequencies.

my email is ([email protected])

Thans,

Hussein

Dear Younes,

Can you please send me the script  to calculate the entropy and excel sheet to calculate Gibbs energy with VASP? My email  is: [email protected]

Hi Younes

Could you please send me the script and excel spread sheet to estimate the free energy from frequency calculation in VASP in my email id: [email protected]?

Thank you very much.

What is the script for vibrational frequency and normal mode analysis in VASP using DFT to get entropy and zero point energies of adsorbed species? - ResearchGate. Available from: https://www.researchgate.net/post/What_is_the_script_for_vibrational_frequency_and_normal_mode_analysis_in_VASP_using_DFT_to_get_entropy_and_zero_point_energies_of_adsorbed_species [accessed Feb 1, 2017].

Hi Younes Abghoui,

Can you send me the script? My mail id

[email protected]

 Hi Younes Abghoui

can you send me the freq_ibrion5.pl script and the excel sheet for calculation of entropy to my email [email protected] ?

Thanks a lot !

Hi Younes,

Could you please send me the script and the excel sheet for calculating entropy from the vibrational frequency obtained from VASP.

My email is: [email protected]

Thanks in advance

Hi Younes Abghoui

Can you please send me the freq_ibrion5.pl script and the excel sheet to calculate the entropy from the vibrational frequency?

email id: [email protected]

Thank you in advance.

Dear Dr. Younes:

Would you please send me the script and excel sheet for calculating the entropy from vibration frequency from VASP. Could you also please send me the INCAR file when you calculate the frequencies? I also need to get entropy and ZPE. Thank you so much. I appreciate your help.

My email address : [email protected]

Thank you so much.

Dear Dr. Younes,

could you please send me the script and input files for this calculation?

My e-mail account is: [email protected]

Thank you in advance.

Best regards,

Yan

Dear Younes,

Could you please also send me the script and input files for calculating the entropy from vibration frequency from VASP ? Thanks a lot.

Best,

Liujiang

Dear Younes,

Could you please also send me the script and input files for calculating the entropy from vibration frequency from VASP ? Thanks a lot. my email: [email protected]

Best,

Liujiang

Hi... Younes

Can you please send me the script and excel sheet for calculating entropy and zpe? My email address is [email protected]

thanks in advance

Baskaran

Dear Younes,

Could you please send me the script and excel sheets a for calculating the entropy from vibrational analysis for VASP. Many Thanks

my email id: [email protected]

Dear Younes, Could you please send me the script and excel sheets a for calculating the entropy from vibrational analysis for VASP. Many Thanks my email id: [email protected]

Dear Dr. Younes,

could you please send me the script and input files for this calculation?

My e-mail account is: [email protected]

regards,

Dr Younes,

Could you send me the script for calculating the entropy from VASP, please?. Thanks in advance.

Send it to: [email protected]

Regards

Hello Younes

Can you please send me the script and excel sheet for calculating entropy and zpe? My email address is: [email protected]

Thank you very much.

Dear Younes

Could you send me the script to calculate entropy from the vibrate frequency?

Email:  [email protected]

Thank you very much.

Dear Younes

Could you please send me the script and excel sheet for calculating entropy from vibrational frequencies obtained from vast.

My e-mail id is: [email protected]

Thanks a lot!

Dear Younes, could you please send to me the script to calculate entropy from the vibrational frequencies obtained from VASP and spreadsheet.

E-mail: [email protected]

please can you send the excel sheets and the script file to [email protected]. I am trying to calculate vibrational Gibbs free energies of an adsorbed molecule using VASP. What is the difference between vibrational Gibbs free energy and vibrational frequency? Thanks

Dear Younes,

Could you please send me the script to calculate entropy?

My email is [email protected]

Thank you very much.

Best Regards,

Dear Younes,

Could you please send me the excel sheet also ?

email: [email protected]

Thank you very much!

Dear Younes,

Could you pls send me the script file to calculate entropy of an adsorbed species from VASP frequency calculation?

My email id: [email protected]

Thanks

Dear Younes,

Could you also send me the script that can calculate entropy from the vibrational frequencies obtained from VASP? My email is [email protected]

Thank you in advance

Hi anyone got it, please kindly forward to my mail. [email protected]

Thanks.

Dear Younes,

could you pls send to me the script to calculate entropy from the vibrational frequencies obtained from VASP calculation and spreadsheet.

thanks

E-mail: [email protected]

Dear Younes, Could you send me your Script file to calculate entropy of an adsorbed species from VASP frequency calculation?

Dear Younes,

Could you please also email me with the script and the excel spreadsheet for vib. entropy and deltaG calculation? I don't know why I found your post this late. It will be very helpful for me to calculate those values. My email is [email protected]

Thank you in advance.

Younes:

I am very late to this post, but if you are still monitoring, could you also send me the scripts and excel sheets for thermodynamic calculations based on VASP? [email protected]

Dear Younes,

Kindly forward the script to my email [email protected]. Thanks in advance.

Manzoor

Dear Younes,

Could you please send me the script and excel sheet for calculating thermodynamic properties such as Gibbs free energy, and entropy from vibrational frequencies obtained from VASP? Email Id: [email protected] Thanks in advance

Dear Younes,

It would be great if you could please send me the script and excel sheet for calculating thermodynamic properties such as Gibbs free energy, and entropy from vibrational frequencies calculations from VASP.

My Email Id: [email protected]

Thanks in advance

Dear Younes Abghoui ,

could you please send to me the script to calculate entropy from the vibrational frequencies obtained from VASP calculation and spreadsheet.