The ABINIT Users Mailing List ( CLOSED )

[Bohdan Andriyevskyy <bandri@tu.koszalin.pl>]

Dear Abinit users,
By the 0 Broyden optimization step of crystal structure and attempt of 
calculation of polarization I have obtained the following communication 
in the log file:

Computing the polarization (Berry phase) for reciprocal vector:
 0.00000*********  0.00000 (in reduced coordinates)
 0.00000 41.24189  0.00000 (in cartesian coordinates - atomic units)
Number of strings:     4
Number of k points in string:    1

berryphase_new : BUG -
 For k-point #    1,
 the determinant of the overlap matrix is found to be 0.
 Action : contact ABINIT group.

What I have to do to perform the calculation of polarization 
successfully? Please, see the corresponding input file in the attachment.
Thanks in advance for yours reply.

Regards,
Bohdan
# TGS_4optber

#Definition of the unit cell
acell  9.509559  12.831061  5.795163 angstrom
angdeg 90.0d0  110.424847d0  90.0d0

xred
0.99415 0.24557 0.21705
0.85088 0.2499 0.00163
0.96186 0.25003 0.44958
1.08565 0.3379 0.20414
1.07304 0.14768 0.20332
0.60544 0.24344 1.07582
0.48654 0.22761 0.66625
0.77573 0.49387 0.23784
0.53488 0.46051 0.19464
0.20757 0.49068 0.74603
0.4433 0.52438 0.75832
0.48615 0.23832 0.87748
0.3406 0.24329 0.92392
0.67628 0.46345 0.31494
0.72132 0.42713 0.57898
0.29759 0.52404 0.65497
0.24623 0.57013 0.4006
0.35433 0.28951 1.16288
0.88573 0.42417 0.69551
0.08245 0.58088 0.30089
0.42071 0.3577 1.19277
0.24753 0.30841 1.17052
0.40472 0.2414 1.31255
0.26088 0.289 0.77772
0.29584 0.16391 0.91121
0.70518 0.24404 1.03907
0.93033 0.49874 0.70605
0.91738 0.39218 0.87078
0.9308 0.37555 0.59441
0.67517 0.47915 0.68337
0.67711 0.34939 0.58791
0.48114 0.49725 -0.05637
0.02893 0.51262 0.31655
0.04336 0.60291 0.11563
0.05014 0.64051 0.39821
0.28456 0.52213 0.27885
0.29747 0.64649 0.40572     

spgroup 4
#chkprim 0
dilatmx 1.5d0
ecutsm 0.5

#Definition of the atoms
#**********************
ntypat 5
znucl 1 6 7 8 16 
natom 74
natrd 37
typat 5 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
1

#Definition of the planewave basis set
#**************************************
ecut 30

#Definition of the SCF cycle
#***************************
iscf 5
ixc 1
nstep 100
diemac 2.4
toldfe 7.0d-9
kptopt 1
tolmxf 6.0d-4

ndtset 1
jdtset 1
#***************************
ionmov 2
optcell 2
ntime 300
berryopt -1
rfdir 1 1 1
nbdbuf 0
#prtkpt 1

#Dataset 1:  0 GPa
#***************************
#getcell1 -1
#getxred1 -1
strtarget1 0 0 0 0 0 0
strprecon1 0.1
begin:vcard
fn:Bohdan Andriyevskyy
n:Andriyevskyy;Bohdan
org:tel.: +48 94 3478690;Sniadeckich Street 2, Koszalin, PL-75-453, Poland
adr:;;Sniadeckich Street 2;Koszalin;;PL-75-453;Poland
email;internet:bandri@tu.koszalin.pl
title:DSc, Koszalin University of Technology
tel;work:+48 94 3478690
tel;fax:+48 94 3433479
tel;cell:+48 508070029
version:2.1
end:vcard