The ABINIT Users Mailing List ( CLOSED )

["PRASENJIT GHOSH" <prasenjit@jncasr.ac.in>]

Dear Xavier,

Thanks for your suggestion.
I downloaded and compiled version 5.2.3 of abinit and tried using 'anaddb'
utility.
But I am getting the following error message:

inprep8 : BUG -
  Error when reading the psp information
  String=     znucl
  Action : contact ABINIT group.

.Delivered    0 WARNINGs and   0 COMMENTs to log file.

 leave_new : decision taken to exit ...

Even if I use the suitable binary, I get the same message.

Any suggestion from you, F. Dortu and M. Veithen. or other users of Abinit
who have faced similar problem before is most welcome. Unfortunately I
couldn't find any similar posting in the mailing list.

With regards,
Prasenjit.

On Thu, November 2, 2006 18:46, Xavier Gonze said:
> Dear Prasenjit Ghosh,
>
> eivec=4 was introduced precisely in v4.1 by F. Dortu and M. Veithen.
> It might be that there is a bug related to its use. Note that v4.1
> came out in May 2003, more than three years ago. This version
> is not even mentioned anymore on the Web. Please, switch
> to v5.2.3 . If there is a bug it might have been corrected for more
> than three years ...
>
> Xavier
>
>
> On 02 Nov 2006, at 11:37, PRASENJIT GHOSH wrote:
>
>>
>>
>> I am using 'anaddb' utility (version 4.1.4) to obtain the phonon
>> dispersion for Te.
>> In the input file for anaddb, if I use "eivec=4" flag, the phonon
>> modes
>> change considerably compared to a calculation done without using
>> "eivec=4".
>> I feel that using "eivec=4" shouldnot change the values of the phonon
>> frequencies. Can any one please help me out with the above mentioned
>> problem?
>>
>> Following is my input file is as follows:
>>
>>  !Input file for the ifc code. Analysis of the Al DDB
>>
>> !Flags
>>  ifcflag   1     ! Interatomic force constant flag
>>
>> !Effective charges
>>      asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
>>
>>  enunit   2
>>  eivec  4
>> !Interatomic force constant info
>>   dipdip  0      ! Dipole-dipole interaction treatment
>>   ifcana  1      ! Analysis of the IFCs
>>   ifcout 20      ! Number of IFC's written in the output, per atom
>>   natifc  3      ! Number of atoms in the cell for which ifc's are
>> analysed
>>    atifc  1 1 1      ! List of atoms
>>
>> !Wavevector grid number 1 (coarse grid, from DDB)
>>   brav    4      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
>>   ngqpt   1  1  5   ! Monkhorst-Pack indices
>>   nqshft  1         ! number of q-points in repeated basic q-cell
>>   q1shft  0.0  0.0  0.0
>>
>> !Wavevector list number 1 (Reduced coordinates and normalization
>> factor)
>>
>>   nph1l    3      ! number of phonons in list 1
>>   qph1l   0.0  0.0  0.0    1.0   ! (Gamma point)
>>           0.0  0.0  0.2    1.0
>>           0.0  0.0  0.4    1.0
>>
>> With regards,
>> Prasenjit.
>>
>> PRASENJIT GHOSH,
>> Ph. D STUDENT,
>> THEORETICAL SCIENCES UNIT,
>> JAWAHARLAL NEHRU CENTRE,
>> JAKKUR P. O.,
>> BANGALORE - 560064,
>> INDIA.
>>
>> PHONE:+91-80-22082835 (OFFICE)
>>             +91 9880519401 (MOBILE)
>>
>


PRASENJIT GHOSH,
Ph. D STUDENT,
THEORETICAL SCIENCES UNIT,
JAWAHARLAL NEHRU CENTRE,
JAKKUR P. O.,
BANGALORE - 560064,
INDIA.

PHONE:+91-80-22082835 (OFFICE)
            +91 9880519401 (MOBILE)