5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6

Problems running VASP: crashes, internal errors, "wrong" results.


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yiwang62
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5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6

#1 Post by yiwang62 » Thu Nov 15, 2012 9:32 pm

Hi, master

I have been doing phonon calculation using VASP 5 for insulator using our ?Mixed-space approach for calculation of vibration-induced dipole-dipole interactions?, Phys. Rev. B 85, 224303(2012).

The inputs are the Born effective charges, dielectric constants, and hessian matrix from the OUTCAR. The method works very well untill VASP 5.3.2.

However, when I recently try VASP 5.3.2 with IBRION=6, it does not print out the hessian matrix in the OURCAR anymore while VASP 5.3.2 prints the hessian matrix with IBRION=8.

This is killing me. I know that the hessian matrix can be found in the vasprun.xml file. But I don not want to rewrite my code for reading the xml file.

Please tell me how to set the controls in the INCAR file so that I get the hessian matrix (SECOND DERI...) for 5.3.2 as that were printed in 5.2.12 and the previous version?

Thank you very much for your time.

/Yi Wang
Last edited by yiwang62 on Thu Nov 15, 2012 9:32 pm, edited 1 time in total.

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5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6

#2 Post by admin » Wed Nov 28, 2012 6:01 pm

please un-comment the respective lines in the code
Last edited by admin on Wed Nov 28, 2012 6:01 pm, edited 1 time in total.

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