The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello Chun,

Your input looks ok, apart from the tolerances which are too high (toldfe1 
should be 1.e-10 and especially tolwfr2 should be 1.e-20 or less), but 
this shouldn't affect results that much.

Your two sets of eigenvalues are not the same: the second point is not 
gamma, but equivalent to 1/2 0 0, so the difference is normal. Kpoints are 
specified in reduced reciprocal coordinates.

If I understand correctly, you already have your band structure, so the 
problem is pretty light.

Given the error, you need to send us more details on the platform you're 
using and the stderr of your job. It may be some memory overflow, or a 
real (system dependent) bug, but I doubt it. Send your full log and 
output, and your machine details. Try running on a machine with more 
memory, is my bet. Make sure you use the latest stable version of abinit, 
to avoid rediscovering bugs.

Matthieu

On Thu, 22 Jul 2004, Chun Li  wrote:

> Dear ABINIT users,
>
> When I tried to calculate the band structure of ZnO, I got the following
> questions. I am a beginner, and really need your help. Thanks in
> advance.
>
> 1) After calculation, there are several information lines at the end of
> the log file:
>
> ========================================================================
> ========
> ----iterations are completed or convergence reached----
> outwf  : write wavefunction to file my3xo_DS2_WFK
> gstate : exiting
> == END DATASET(S)
> ==============================================================
> ========================================================================
> ========
> ** Address Error **
> End of diagnostics
>
> What is the "address error"? I really have no idea.
>
> 2) In the output file, I found that the eigenvalues for nkpt are all
> negatives, between -6 and -18. And the values for gamma point I copied
> below:
>
> These are the values for origin Gamma point:
> kpt#   1, nband= 12, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000
> (reduced coord)
> -17.44482 -16.36490  -7.53498  -7.53498  -7.46884  -7.41847  -7.41847
> -6.89014
>  -6.89014  -6.81808  -6.66375  -6.66375
>
> These are the values for the Gamma point in another cell:
> kpt#  49, nband= 12, wtk=  1.00000, kpt= -0.5000  1.0000  0.0000
> (reduced coord)
> -16.43801 -16.10491  -7.61727  -7.36561  -7.32466  -7.06549  -6.92935
> -6.79830
>  -6.75443  -6.71596  -6.64487  -6.49350
>
> They are not identical, but I don't know where the error is. Maybe I
> have given the wrong kptbounds??
>
> The following is my input file. Hope someone can help me.
>
> # ZnO
> # Computation of the band structure.
> # First, a SCF density computation, and then a non-SCF band structure
> calculation.
> ndtset 2
> #Dataset 1 : usual self-consistent calculation
> ngkpt1  3 3 2
> prtden1  1
> toldfe1  1.0d-6
> #Dataset 2 : the band structure
> iscf2    -2
> getden2  -1
> kptopt2  -4
> nband2   12
> ndivk2   8 16 8 16      # 8, 16, 8 and 16 divisions of the 4 segments,
> delimited by 5 points.
> kptbounds2  0.0    0.0     0.0  # Gamma point
>                   0.0    0.0     1/2  # A point
>                   0.0    1/2     1/2  # H point
>                   0.0    1/2     0.0  # K point
>                  -1/2    1.0     0.0  # Gamma point in another cell.
> prtvol2  10
> tolwfr2  1.0d-12
> enunit2  1
> #Definition of the unit cell
> acell   6.15956186  6.15956186  9.83980322
> angdeg  90 90 120
> #Definition of the atom types
> ntypat 2
> znucl 30 8
> #Definition of the atoms
> natom 4
> typat 1 2 1 2
> xred           0.0  0.0  0.0
>                 0.0  0.0  0.3820
>                 1/3  2/3  1/2
>                 1/3  2/3  0.8820
> #Definition of the planewave basis set
> ecut   48.0
> #Definition of the SCF procedure
> nstep  60
> diemac 9.0
>
> Any advice will be important for me.
>
> Best regards.
>
> Chun Li

--
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52