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