[Pw_forum] relaxation doesn't keep the Wyckoff relation

[mayank gupta]

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





-- 
Mayank

BHABHA ATOMIC RESEARCH CENTER
MUMBAI
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