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[abinit-forum] Error while reading gs wfk in phonon calculation


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  • From: <nicheal@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Error while reading gs wfk in phonon calculation
  • Date: Mon, 23 Feb 2009 04:01:23 +0100 (CET)

Dear all,

I'm running phonon calculations with abinip (v5.6.5). But, After a successful
GS calculation(DATASET 1),the calculations stop at the beginning of DATASET2.
I
read the post "Error while reading gs wfk in rf calculation",but no idea got.
Is there somthing wrong in Input file? Could you give me some suggestions?

Sincerely,

Nicheal XU

###log file###

-P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 14565 nband= 160 for k pt number=
1
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14561 nband= 160 for k pt number=
2
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14562 nband= 160 for k pt number=
3
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14547 nband= 160 for k pt number=
4
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14555 nband= 160 for k pt number=
5
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14541 nband= 160 for k pt number=
6
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14532 nband= 160 for k pt number=
7
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 14528 nband= 160 for k pt number=
8
-P-0000 initwf : 160 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
-P-0000 leave_test : exiting...


###Input file###

#prall
paral_kgb 1
fft_opt_lob 2
nloalg 4
fftalg 401
intxc 0
nband 160
npband 16
npfft 1
npkpt 1
wfoptalg 4

ndtset 5

#GS calculation
kptopt1 1
tolvrs1 1.0d-18


#RF calculation
rfphon2 1
rfatpol2 1 50
rfdir2 1 1 1
nqpt2 1
qpt2 0 0 0
kptopt2 2
tolvrs2 1.0d-8
getwfk2 -1

#RF calculation phonon at z
rfphon3 1
rfatpol3 1 50
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 1.66666667E-01
getwfk3 1
kptopt3 3
tolvrs3 1.0d-8

#RF calculation phonon at z
rfphon4 1
rfatpol4 1 50
rfdir4 1 1 1
nqpt4 1
qpt4 0.0 0.0 3.33333333E-01
getwfk4 1
kptopt4 3
tolvrs4 1.0d-8


#RF calculation phonon at z
rfphon5 1
rfatpol5 1 50
rfdir5 1 1 1
nqpt5 1
qpt5 0.0 0.0 0.5
getwfk5 1
kptopt5 3
tolvrs5 1.0d-8


#Definition of the unit cell


acell 20 20 6 Angstroms
xred
.
.
.
.
#Definition of the atom types
ntypat 1
znucl 14

#Definition of the atoms

natom 50
typat 50*1

xred#Definition of the planewave basis set

ecut 30
ecutsm 0.5

#Definition of the k-point grid
kptopt 1
ngkpt 1 1 16
ixc 1

#Definition of the SCF procedure
nstep 40



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