Dear:
when I use vasp, I met some question. First, I want to calculate the energy when exteral pressure is 0KB. I added PSTRESS = 0, but it was not right. Second,when I calculate the DOS of compound AB, how can I only get the DOS about B and A, respectively?
Thanks
About exteral pressure and DOS
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hehui
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About exteral pressure and DOS
Last edited by hehui on Tue Jun 28, 2005 12:59 am, edited 1 time in total.
hhe
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Veronika
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About exteral pressure and DOS
To get not only the total DOS use the LORBIT-tag (see vasp-manual:
http://cms.mpi.univie.ac.at/vasp/vasp/node125.html)
I also would recommend to use p4vasp as a visualisation tool in such a case.
(see also http://cms.mpi.univie.ac.at/odubay/p4vasp_site/)
greetings
http://cms.mpi.univie.ac.at/vasp/vasp/node125.html)
I also would recommend to use p4vasp as a visualisation tool in such a case.
(see also http://cms.mpi.univie.ac.at/odubay/p4vasp_site/)
greetings
Last edited by Veronika on Tue Jun 28, 2005 6:14 am, edited 1 time in total.
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admin
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About exteral pressure and DOS
PSTRESS = 0.0 is default and need not be added (standard conditions)
Last edited by admin on Wed Jun 29, 2005 1:13 pm, edited 1 time in total.