To whom it may concern,<br> I want to run constrained dynamics to relax the atoms. However, it seems that if I use 'ion_dynamics = bfgs', the SHAKE algorithm does not work. Is this true that the SHAKE algorithm is not implemented I use 'bfgs' method to relax the atoms? Or I did something wrong? The input file is attached below.<br>
Thank you very much.<br><br>Hanghui Chen<br>Department of Physics, Yale University<br><br>&CONTROL<br> calculation='relax'<br> wf_collect=.false.<br> pseudo_dir = '~/psp'<br> outdir='/home/sohrab/hc336/scratch'<br>
wfcdir='/home/sohrab/hc336/scratch'<br> prefix='STO-constrained'<br> tprnfor = .true.<br> tstress = .true.<br> disk_io='none'<br> verbosity='default'<br> dt=80.D0<br>/ <br>&SYSTEM <br>
ibrav= 6 <br> celldm(1) = 7.27<br> celldm(3) = 4.0<br> nat= 10 <br> ntyp= 3<br> ecutwfc = 30.0 <br> ecutrho = 180.0 <br> occupations= 'smearing'<br> smearing= 'gauss'<br> degauss=0.005 <br>/ <br>&ELECTRONS <br>
diagonalization='david' <br> mixing_beta = 0.7D0 <br> diago_david_ndim = 4 <br> startingwfc='random' <br> startingpot='atomic' <br> conv_thr = 1.0d-9 <br>/ <br>&IONS <br> ion_dynamics = 'bfgs' <br>
phase_space = 'full' <br>/ <br>&CELL <br> cell_dynamics = 'bfgs' <br>/ <br>ATOMIC_SPECIES <br> Sr 87.62 038-Sr-ca-sp-vgrp.uspp.format.UPF <br> Ti 47.90 022-Ti-ca-sp-vgrp.uspp.format.UPF <br> O 16.00 008-O-ca--vgrp.uspp.format.UPF <br>
ATOMIC_POSITIONS alat <br> Sr 0.00 0.00 0.00 <br> Ti 0.50 0.50 0.50 <br> O 0.50 0.50 0.01 <br> O 0.00 0.50 0.52 <br> O 0.50 0.00 0.52<br> Sr 0.00 0.00 1.01<br> Ti 0.50 0.50 1.50<br> O 0.50 0.50 1.02<br> O 0.00 0.50 1.51<br>
O 0.50 0.00 1.51<br>K_POINTS automatic<br>6 6 2 1 1 1 <br>CONSTRAINTS<br> 1<br> 'distance' 1 2 <br><br><br><br><br>