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- From: "Jin Zhang" <jin.zhang.pku@gmail.com>
- To: forum@abinit.org
- Subject: nbands in response calculation
- Date: Wed, 24 Jan 2007 22:08:08 +0800
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Hi all,
In a response calculation, I noticed the number of bands readin from disk file _WFQ by routine newkpt reported that on some kpoint (0.0 0.0 1/4) only possess half number of bands. There's noting wrong with the result. However, I want to know why is this to fulfill my curiosity. The relevant parts of input and output are listed below...
&INP--response part--wfk and wfq are obtain from dataset 1 and 2
rfatpol3 1 1
rfdir3 1 0 0
rfphon3 1
tolvrs3 1.0e-12
getwfk3 1
getwfq3 2
kptopt3 3
nqpt3 1
qpt3 0.0 0.0 0.0
nband 10
ngkpt 1 1 16
&OUT---note the kpt 5 has only read 5 bands while others have 10
---this kpt corresponds to 0.0 0.0 0.25
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 8.000000E+00 and 8.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 10 bands with npw= 19197 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 19181 for ikpt= 2 by node 0
P newkpt: treating 10 bands with npw= 19121 for ikpt= 3 by node 0
P newkpt: treating 10 bands with npw= 19129 for ikpt= 4 by node 0
P newkpt: treating 5 bands with npw= 19081 for ikpt= 5 by node 1
P newkpt: treating 10 bands with npw= 19077 for ikpt= 6 by node 1
P newkpt: treating 10 bands with npw= 19069 for ikpt= 7 by node 1
P newkpt: treating 10 bands with npw= 19024 for ikpt= 8 by node 1
P newkpt: treating 10 bands with npw= 18980 for ikpt= 9 by node 1
best
Jin Zhang
--
Dept. of Physics, Peking University
Beijing, P.R.China
Phone: 86-10-62753190
- nbands in response calculation, Jin Zhang, 01/24/2007
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