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
