[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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