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


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  • From: <ilukacevic@fizika.unios.hr>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Error while reading gs wfk in rf calculation
  • Date: Wed, 11 Feb 2009 12:21:14 +0100 (CET)

Dear all,
I'm trying to run the elastic constants calculations with abinip (input file
bellow). But, in the beginning of 2. dataset, calculations stop with

-P-0000 rwwf: ERROR -
-P-0000 Reading option of rwwf. Trying to read
-P-0000 the (npw,nspinor,nband) record of a wf file, unit= 3
-P-0000 gave iostat= -1. Your file is likely not correct.
-P-0000 Action: check your input wf file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

Does anyone know how to regard this error? What could I do to continue with my
calculations? The same input file, but with abinis, runs without error on my
desktop computer. Response functions calculations for phonons run without
error
on the same cluster.

Thank you for your time!

Igor Lukacevic


Input file


ndtset 3

# Set 1 : Initial self-consistent run
iscf1 7
kptopt1 1
tolvrs1 1.0d-20


# Set 2 : Calculate the ddk wf's

getwfk2 -1
iscf2 -3
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfelfd2 2
rfdir2 1 1 1
tolwfr2 1.0d-20

# Set 3 : response-function calculations for all needed perturbations

getddk3 -1
getwfk3 -2
iscf3 7
kptopt3 2
nqpt3 1
qpt3 0 0 0
rfphon3 1
rfatpol3 1 2
rfstrs3 3
rfdir3 1 1 1
tolvrs3 1.0d-14

# Common input data
# acell...taken from the struct. relax. calc.

acell 2*7.6450548625E+00 4.9502082748E+00

# xred...taken from the struct. relax. calc.

xred 0.00 0.00 0.00
3.0313187045E-01 3.0313187045E-01 0.00
-3.0313187045E-01 -3.0313187045E-01 0.00

# Space group info
angdeg 90 90 90
spgroup 136
brvltt -1

# Definition of the atom types and atoms
ntypat 2
znucl 14 8 8
natom 6
natrd 3
typat 1 2 2

nband 18
occopt 1

#Definition of the plane wave basis set
ecut 60
ecutsm 0.1

#Definition of the k-point grid
kptopt 1
ngkpt 8 8 12

#Definition of the self-consistency procedure
diemac 9.0
iscf 7
npulayit 7
nnsclo 2
nline 6
nstep 100

#Definiton of the xc approximation
ixc 11

mkmem 1
mk1mem 1
mkqmem 1



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