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error about response function calculation at G point?


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  • From: coldwind1978@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: error about response function calculation at G point?
  • Date: Mon, 16 May 2005 07:16:26 +0200

Dear all
i want to calculate the full dynamics matrix at G point, but the error
appear,and is described:
The file /home/zzy/abinit-4.4.4/Tutorial/rfGo_DS1_WFK cannot be used to start
present calculation. It was asked that the wavefunctions be accurate, at
least one of the k points could not be generated from a symmetrical
one.-P-dksqmax= 6.710921E-05
Action: check your wf file and k point input variables.-P-0000
leave_new : decision taken to exit ...-P-0000 leave_new : synchronization
leave_new : exiting...
the description tell me the output wave function from GS calculation can not
be used to do rf calculation.k point input is incorrect.

please tell me how to change K point input and check WFK?
there is my input file:
# response funcion phone G
ndtset 2
#Dataset 1
kptopt1 1
iscf1 5
tolvrs1 1.0d-18

#Dataset 2
rfphon2 1
rfatpol2 1 8
rfdir2 1 1 1
nqpt2 1
qpt2 0 0 0
tolvrs2 1.0d-8
kpopt2 2
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
ngkpt 6 6 6
nstep 100
diemac 1
diemix 0.5

Regards


  • error about response function calculation at G point?, coldwind1978, 05/16/2005

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