The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hi,

I've also had problems of that type: I think the hitch lies in the way the
final wavefunction file is written. After a Broyden minimization or SCF
run it incorrectly saves the first, and not the last, geometry. Here your
dataset 2 doesn't recuperate the _WFK from dataset 1, but does have the
original rprim stocked in the dtset%rprim_orig variable. Therefore, it
does the correct calculation but saves the _WFK with the first geometry.
Then dataset 3 reads the (unrelaxed) geometry from the _WFK.

One solution is to completely decouple everything from the relaxation.
Once you have your relaxed geometry, make a separate input with your
datasets 2 and 3, and put the relaxed positions etc... in the input. This
way there is no memory of the original positions, and no _WFK file to
transmit incorrect information. Works for me, but it's sloppy.

Xavier, any thoughts? Should be an easy bug fix.

Matthieu


On Fri, 13 Jun 2003, Ramirez-Cuesta, AJ (Timmy)  wrote:

> Hi there!
> I found a very unexpected behavoiur when using "getcell" and "getxred". 
> I generated the primitive cell and optimized the geometry, including cell
> relaxation, with getcell=-1 and getxred=-1. After the geometry relaxation
> concluded DATASET 2 reads the new geometry and cell and calculates the
> wavefucntions and densities at equilibrium do I can start the phonon
> calculations.
> In DATASET 3 it says, that is going to take the output of the previous
> dataset but instead it prints the initial geometry!! See below, any hints?
> 
> == DATASET  1
> ==================================================================
> 
>  Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
>  R(1)=  3.3210659  1.9174183  8.6972500  G(1)=  0.1505541  0.0869224
> 0.0383263
>  R(2)= -3.3210659  1.9174183  8.6972500  G(2)= -0.1505541  0.0869224
> 0.0383263
>  R(3)=  0.0000000 -3.8348365  8.6972500  G(3)=  0.0000000 -0.1738449
> 0.0383263
>  Unit cell volume ucvol=  3.3229787E+02 bohr^3
> !!!!! Volume before optimizing
>  Angles (23,13,12)=  4.09007504E+01  4.09007504E+01  4.09007507E+01 degrees
> 
> 
> 
> == DATASET  2
> ==================================================================
> 
>  driver : getcell/=0, take acell and rprim from output of dataset with index
> 1.
> 
>  driver : getxred/=0, take xred from output of dataset with index  1.
> 
>  Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
>  R(1)=  3.3187635  1.9160841  8.6936963  G(1)=  0.1506585  0.0869827
> 0.0383420
>  R(2)= -3.3187635  1.9160841  8.6936963  G(2)= -0.1506585  0.0869827
> 0.0383420
>  R(3)=  0.0000000 -3.8321877  8.6937006  G(3)=  0.0000000 -0.1739653
> 0.0383418
>  Unit cell volume ucvol=  3.3170203E+02 bohr^3
> !!!!! Volume after optimizing
>  Angles (23,13,12)=  4.08905728E+01  4.08905728E+01  4.08905659E+01 degrees
> 
> 
> 
> == DATASET  3
> ==================================================================
> 
>  mkfilename : getwfk/=0, take file _WFK from output of DATASET   2.
> 
>  mkfilename : getden/=0, take file _DEN from output of DATASET   2.
> 
>  driver : getcell/=0, take acell and rprim from output of dataset with index
> 2.
> 
>  driver : getxred/=0, take xred from output of dataset with index  2.
> 
>  Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
>  R(1)=  3.3210659  1.9174183  8.6972500  G(1)=  0.1505541  0.0869224
> 0.0383263
>  R(2)= -3.3210659  1.9174183  8.6972500  G(2)= -0.1505541  0.0869224
> 0.0383263
>  R(3)=  0.0000000 -3.8348365  8.6972500  G(3)=  0.0000000 -0.1738449
> 0.0383263
>  Unit cell volume ucvol=  3.3229787E+02
> bohr^3                                                !!!!! Volume before
> optimizing
>  Angles (23,13,12)=  4.09007504E+01  4.09007504E+01  4.09007507E+01 degrees
>  setup1 : take into account q-point for computing boxcut.
> 
> It can be seen that IT REVERTS to the initial configuration!!!
> 
> 
> The Goemetry is defined 
> 
> 
> 
>  acell 3*1
>  rprim
>     3.3210659  1.9174183  8.6972500
>    -3.3210659  1.9174183  8.6972500 
>     0.0000000 -3.8348365  8.6972500 
> 
>  natrd 4
>  xred
>        0.000000000000      0.000000000000      0.000000000000
>        0.500000000000      0.500000000000      0.500000000000
>        0.414195026043      0.414195026043      0.414195026043
>        0.585804973957      0.585804973957      0.585804973957
> 
> 
> 
> 
> Thanks 
> 
> 
> -------------------------------------------
> Dr. Anibal Javier Ramirez-Cuesta
> ISIS Facility
> Rutherford Appleton Laboratory
> Building R3, Room 1-42
> Chilton
> Didcot
> Oxon
> OX11 0QX
> UNITED KINGDOM
> email: a.j.ramirez-cuesta@rl.ac.uk
> 
> Office: +44 (0)1235-445414
> Cabin: +44 (0)1235-446356
> Home: +44 (0)1235-768575
> "Please note new mobile number"
> Mobile: +44 (0)778 710 5335
> Fax: +44 (0)1235-44-5720
> --------------------------------------------
> 
> > 
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52