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- From: lanqingxu@fjnu.edu.cn
- To: forum@abinit.org
- Subject: [abinit-forum] phonon spectrum- invars9 : ERROR -
- Date: Sat, 09 Jan 2010 10:47:54 +0800
Dear abinit users,
I'm following the tutor of response functions RF2 to calculate phonon spectrums and successfully finished it. But when I changed the material from AlAs to CsCl and modified corresponding structural related items, I can not pass ANADDB, error message is as following,
invars9 : ERROR -
The first list of wavevectors should not have non-analytical data.
Action : correct the first list of wavevectors in the input file.
leave_new : decision taken to exit ...
I'm not clear of the meaning of the error message. Could anyone please gave some suggestions on how should I modify my input files? Any response will be appreciated.
Details about input file are listed below.
Thank you very much!
Bests,
shelleny
I generate the q point list by
ngkpt 3*4
nshiftk 1
shiftk 0.0 0.0 0.0
And in the phonon spectrum calculation I use
ngkpt 3*4
nshiftk 1
shiftk 0.5 0.5 0.5
Complete input file:
ndtset 12
#Datasets 1 : GS
getwfk1 0
kptopt1 1
nqpt1 0
tolvrs1 1.0d-18
rfphon1 0
prtwf1 1
iprcel1 45
#q vectors
nqpt 1
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt10 5.00000000E-01 2.50000000E-01 2.50000000E-01
qpt11 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt12 5.00000000E-01 5.00000000E-01 5.00000000E-01
#Dataset 2 : ddk
rfelfd2 2
rfphon2 0
kptopt2 2
iscf2 -3
tolvrs2 0.0
tolwfr2 1.0d-22
#Dataset 3: electric field + phonon response at gamma
rfelfd3 3
getddk3 -1
kptopt3 2
#Dataset 4-74: phonon perturb
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 2
rfdir 1 1 1
tolvrs 1.0d-8
# non-spinor wavefunctions, without SO coupling
nband 4
#Common data
acell 3*7.7339348898
rprim
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
# chkprim 0
ecut 30
natom 2
ntypat 2
typat 1 2
xred 3*0.0d0
3*0.5d0
znucl 55 17
#Kpt grid
ngkpt 3*4
nshiftk 1
shiftk 0.5 0.5 0.5
#SCF
iscf 7
diemac 10
nstep 150
- [abinit-forum] phonon spectrum- invars9 : ERROR -, lanqingxu, 01/09/2010
- Re: [abinit-forum] phonon spectrum- invars9 : ERROR -, Xavier Gonze, 01/13/2010
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