ABINIT Discussion Forums

Dear all!

I'm trying to calculate the phonon freqs in a single q point. After finishing the first dataset with smooth convergence, dataset 2 stops almost immediately with an error given bellow. Can anyone help me with explaining why this happens?

Thank you in advance!

Yours,

Igor Lukacevic



inwffil : examining the header of disk file t11o_DS1_WFK
-P-0000
-P-0000 ================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wf_planewave | input file contains a wf_planewave
-P-0000 . ABINIT code version 7.0.5 | ABINIT code version ^@^@^@^@^@^@

Subroutine Unknown:0:ERROR
input fform= 2 differs from disk file fform= 0.
-P-0000
-P-0000 leave_new : decision taken to exit ...
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== Using MPI-1 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
==== Using MPI-1 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 9.99999999999999955E-007



Here's my input file:

# computation of the response to atomic displacements, at q=X

ndtset 18
udtset 9 2

#Set 1 : ground state self-consistency

kptopt?1 1 # Automatic generation of k points, taking
# into account the symmetry
tolvrs?1 1.0d-18

#Set 2 : finite-wave-vector phonon calculations at X point

nqpt?2 1
qpt?2 0.0 0.5 0.0 # q=X
getwfk?2 1 # Use GS wave functions from dataset1
kptopt?2 3 # Need full k-point set for finite-Q response
rfphon?2 1 # Do phonon response
rfatpol?2 1 2 # Treat displacements of all atoms
rfdir?2 1 1 1 # Do all directions (symmetry will be used)
tolvrs?2 1.0d-8

#######################################################################
#Common input variables

#Definition of the unit cell
acell 3*7.7
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

#Number of bands
nband 18

#Exchange-correlation functional
ixc 1

#Definition of the planewave basis set
ecut:? 20
ecut+? 10
ecutsm 0.5
dilatmx 1.1

#Definition of the k-point grid
ngkpt 3*4
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

#Definition of the SCF procedure
iscf 7
#nnsclo 10
#nline 8
#npulayit 12
nstep 300
diemac 4

timopt 2

The problem is
getwfk?2 1

Since you use multi dataset mode with
ndtset 18
udtset 9 2
the first dataset index is "11" and the second is "12", but now it's looking for dataset "1"
Just use
getwfk?2 -1

Dear Gabriel, you made me feel ashamed.

thnx

Igor