The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Bohdan,

With berryopt -1 ,
http://www.abinit.org/Infos_v5.1/input_variables/vargs.html#berryopt
indicates that you need to use
kptopt 3
instead of kptop 1 . But this might not be the real problem.

I suspect one has also to use more than one k point
per string, but this does not seem to be documented. I have in mind that
the single-k point formula was not implemented.
So, I suggest you try to use more than one k point. I know that this
seems not worth with 74 atoms per cell, but if the single-k point  
formula
is not implemented, you need at least 2 k points in the string...

Also, have you tried berryopt 1 ?

If this is a problem with the k points, the doc should be updated,  
and the problem caught
earlier than now ...

Regards,

Xavier



On 25 Mar 2006, at 09:19, Bohdan Andriyevskyy wrote:

> 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
> <bandri.vcf>