[CPMD-list] How to get the the unoccupied orbitals in every md step?
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bshang at mail.ustc.edu.cn
Fri Mar 16 03:33:16 CET 2007
Dear CPMD users,
I know it is possible to get the unoccupied orbitals with the keyword
KOHN-SHAM ENERGIES, which is most likely a single point calculation. Is there any
way to output the unoccupied orbitals in every molecular dynamic step? BOMD may be
a good choice, if there are any keywords in CPMD to output the orbitals in every
md step?
The Path-integral method will be used, if CPMD can not solve this problem
above, is there any other software can do?
Best regards,
Bo Shang
------------------------------
B.Shang
Ph.D. Candidate,
Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China,
Hefei, Anhui, 230026,
People's Republic of China
Tel.: 86-551-3606428
Fax.: 86-551-3602969
E-mail: bshang at mail.ustc.edu.cn
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