[Pw_forum] continue-help:E VS C curve gets worse when i enlarge encut and ..
xu yuehua
njuxuyuehua at gmail.com
Sat Dec 15 15:10:35 CET 2007
ECUT=35, ecutrho=210
C E
2.77 -137.79732
2.78 -137.79749
2.8 -137.79773
2.81 -137.79778
2.82 -137.79783
2.83 -137.79783
2.84 -137.79781
2.85 -137.79774
2.86 -137.79769
encut=35,ecutrho=350
2.77 -137.79723
2.78 -137.79741
2.8 -137.79763
2.81 -137.79767
2.82 -137.79771
2.83 -137.79772
2.84 -137.79772
2.85 -137.79765
2.86 -137.7976
2.87 -137.79752
2.88 -137.7974
encut=40,ecutrho=400
2.77 -137.81067
2.78 -137.81076
2.8 -137.81102
2.81 -137.81101
2.82 -137.81096
2.83 -137.811
2.84 -137.81093
2.85 -137.81099
2.86 -137.81082
2.87 -137.81085
--
Xu Yuehua
physics Department of Nanjing university
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071215/85f8fd42/attachment.html>
More information about the users
mailing list