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[abinit-forum] phonon spectrum- invars9 : ERROR -


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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




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