[Pw_forum] relaxation doesn't keep the Wyckoff relation

Stefano de Gironcoli degironc at sissa.it
Mon May 16 10:44:56 CEST 2011


Does BFGS stops saying it lost some symmetry ?
If not the algorithm is not having problems with symmetry.

Does BFGS recongnize al symmetry you think it should ?
If not check your coordinates.

stefano de Gironcoli
SISSA and DEMOCRITOS

On 05/16/2011 10:13 AM, mayank gupta wrote:
> Dear Prof. Paolo Giannozzi.
>
> I didn't use any option under&IONS section. I think default value is
> BGFS and it will take ions dynamics BGFS. Here I have paste my input
> file as well as relaxed output cordinates.
>
>    &control
>      calculation='relax'
>      restart_mode='from_scratch',
>      tstress = .true.
>      tprnfor = .true.
>      prefix='zrpo',
>      pseudo_dir = '/home/mayank/pseudo/',
>      outdir='/home/mayank/tmp/'
>   /
>   &system
> ibrav=   1 , celldm(1)= 16.010104949, nat= 40 ,
> ntyp=3,
> ecutwfc=     70.00000000
> ecutrho=    700.00000000
>
>
>
> /
>   &electrons
> /
> &ions
>
>   /
> ATOMIC_SPECIES
>   Zr  91.220 Zr.pbe-nsp-van.UPF
>   P   30.974  P.pbe-n-van.UPF
>   O   15.99  O.pbe-van_bm.UPF
> ATOMIC_POSITIONS
> Zr   0.000    0.000        0.000   0 0 0
> Zr   0.500    0.000        0.500   0 0 0
> Zr   0.000    0.500        0.500   0 0 0
> Zr   0.500    0.500        0.000   0 0 0
> P    0.394    0.394        0.394
> P    0.106    0.606        0.894
> P    0.606    0.894        0.106
> P    0.894    0.106        0.606
> P    0.606    0.606        0.606
> P    0.894    0.394        0.106
> P    0.394    0.106        0.894
> P    0.106    0.894        0.394
> O    0.414    0.225        0.422
> O    0.060    0.775        0.922
> O    0.560    0.725        0.078
> O    0.940    0.275        0.578
> O    0.422    0.440        0.225
> O    0.922    0.060        0.775
> O    0.078    0.560        0.725
> O    0.578    0.940        0.275
> O    0.225    0.422        0.440
> O    0.775    0.922        0.060
> O    0.725    0.078        0.560
> O    0.275    0.578        0.940
> O    0.560    0.775        0.578
> O    0.954    0.225        0.078
> O    0.440    0.275        0.922
> O    0.060    0.725        0.422
> O    0.578    0.560        0.775
> O    0.078    0.940        0.225
> O    0.922    0.440        0.275
> O    0.422    0.060        0.725
> O    0.775    0.578        0.560
> O    0.225    0.078        0.940
> O    0.275    0.922        0.440
> O    0.725    0.422        0.060
> O    0.500    0.500        0.500     0 0 0
> O    0.000    0.500        0.000     0 0 0
> O    0.500    0.000        0.000     0 0 0
> O    0.000    0.000        0.500     0 0 0
> K_points automatic
> 4 4 4
>
>
> and the relaxed coordinates are
>
>
> ATOMIC_POSITIONS (alat)
> Zr       0.000000000   0.000000000   0.000000000    0   0   0
> Zr       0.500000000   0.000000000   0.500000000    0   0   0
> Zr       0.000000000   0.500000000   0.500000000    0   0   0
> Zr       0.500000000   0.500000000   0.000000000    0   0   0
> P        0.391857268   0.392064642   0.391869812
> P        0.108159780   0.608089918   0.891944457
> P        0.608173455   0.892037444   0.108232425
> P        0.891894536   0.108240826   0.607953432
> P        0.608106767   0.608235980   0.608186839
> P        0.891823536   0.391730527   0.108066685
> P        0.391900833   0.108036823   0.891673415
> P        0.107930859   0.891662145   0.391879684
> O        0.441424235   0.221808060   0.420471370
> O        0.056447185   0.778022501   0.918854352
> O        0.557323160   0.721800712   0.081415061
> O        0.944723954   0.277868578   0.581150485
> O        0.420730674   0.442130481   0.221875693
> O        0.917884807   0.056486948   0.778066344
> O        0.081550763   0.556493649   0.721933617
> O        0.580496558   0.944075752   0.277901661
> O        0.221667693   0.420935097   0.441546171
> O        0.778165180   0.919401673   0.057056756
> O        0.722083994   0.081973620   0.555369103
> O        0.278036017   0.581104155   0.944016800
> O        0.556970404   0.778151286   0.580707585
> O        0.944397061   0.221983576   0.081527676
> O        0.442718982   0.278177928   0.918825189
> O        0.054648677   0.722258439   0.418630605
> O        0.580356873   0.556916837   0.778075064
> O        0.081820871   0.943540689   0.221792680
> O        0.917822100   0.443701212   0.278058184
> O        0.419873617   0.056315774   0.721998244
> O        0.778018630   0.580712132   0.557179718
> O        0.221773748   0.080560759   0.942344343
> O        0.277891614   0.917739359   0.444058133
> O        0.722170011   0.418050765   0.055181416
> O        0.500000000   0.500000000   0.500000000    0   0   0
> O        0.000000000   0.500000000   0.000000000    0   0   0
> O        0.500000000   0.000000000   0.000000000    0   0   0
> O        0.000000000   0.000000000   0.500000000    0   0   0
> End final coordinates



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