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- From: coldwind1978@yahoo.com.cn
- To: forum@abinit.org
- Subject: problem about wfk reading in RF calculation
- Date: Wed, 25 May 2005 16:57:14 +0200
Dear All users:
I am calculating RF calculation by paral abinit"abinip", but in calculating
dynamic matrix at G point, the 2 dataset can not read the wfk from GS
calculation in 1 dataset.please solve my problem,thank you!
my input file is as follow:
ndtset 2
#Dataset 1
kptopt1 1
iscf1 5
tolvrs1 1.0d-18
ngkpt1 6 6 6
#Dataset 2
rfphon2 1
rfatpol2 1 8
rfdir2 1 1 1
nqpt2 1
qpt2 0 0 0
tolvrs2 1.0d-8
kptopt2 2
ngkpt2 6 6 6
getwfk2 1
acell 10.327 10.327 20.345
angdeg 90 90 90
brvltt -1
spgroup 122
ntypat 3
natrd 3
znucl 30 32 15
natom 8
typat 1 2 3
xred 0.000000 0.000000 0.000000
0 0 0.5
0.258 0.25 0.125
ixc 1
nband 40
ecut 50
nstep 100
diemac 1
diemix 0.5
- problem about wfk reading in RF calculation, coldwind1978, 05/25/2005
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