<div dir="ltr"><div dir="ltr">Dear QE users,<br><br>Will you please do me a favor and take a look at my input file, below.<br>The total energy and force do not converge and keep oscillating...<br>I have tried different dt (between 20-70) and wmass, and still not able to relax the structure<br>
Any comment on my the input_cards here (k-point,ecut,pp,conv...?)<br><br>Many thanks<br><br><br><br>&CONTROL<br> calculation = 'vc-md'<br> pseudo_dir = './'<br> outdir = './'<br>
prefix = 'dt20'<br> tstress = .true<br> tprnfor = .true<br> nstep = 100<br> dt = 20<br>/<br>&SYSTEM<br> ibrav = 12<br>
celldm(1) = 8.3147<br> celldm(2) = 1.3<br> celldm(3) = 1.4772<br> celldm(4) = -0.260<br> nat = 16<br> ntyp = 2<br> ecutwfc = 85<br>
ecutrho = 1100<br> input_dft = 'pbesol'<br> nosym = .true<br>/<br>&ELECTRONS<br> conv_thr = 1.0D-9<br>/<br>&IONS<br> pot_extrapolation='second-order'<br>
wfc_extrapolation='second-order'<br> ion_temperature = 'rescaling'<br> tempw = 300<br>/<br>&CELL<br> press = 0<br> cell_dynamics = 'w'<br>
wmass = 4.2<br>/<br>ATOMIC_SPECIES<br> B 10.811 B.pbe-n-van.UPF<br> H 1.00794 H.pbe-van_bm.UPF<br>ATOMIC_POSITIONS crystal<br>B 0.005259620 0.145596712 0.040564862<br>H -0.199830030 0.176142715 0.150841828<br>
H 0.217291388 0.312290957 -0.013967013<br>H 0.124960907 -0.022012847 0.122883862<br>B -0.005259620 -0.145596712 -0.040564862<br>H 0.199830030 -0.176142715 -0.150841828<br>H -0.217291388 -0.312290957 0.013967013<br>
H -0.124960907 0.022012847 -0.122883862<br>B 0.494739818 0.354404554 0.540568678<br>H 0.699828966 0.323861788 0.650847745<br>H 0.282707973 0.187708799 0.486039576<br>H 0.375038882 0.522017144 0.622882523<br>
B 0.505260182 0.645595446 0.459431322<br>H 0.300171034 0.676138212 0.349152255<br>H 0.717292027 0.812291201 0.513960424<br>H 0.624961118 0.477982856 0.377117477<br>K_POINTS automatic<br>
8 8 8 0 0 0<br></div><br clear="all"><br>-- <br><div dir="ltr">Amin Torabi<br>Ph.D. Student<br>Chemistry Department<br>The University <i>of</i> Western Ontario<br>London, On Canada, N6A 5B7<br><span style="font-family: 'Droid Sans',arial,sans-serif; font-size: 13px; border-collapse: collapse; color: rgb(32, 32, 32);">Phone: <a value="+15196612111" style="color: rgb(103, 117, 58);">519-661-2111</a> Ext: 87871</span><div>
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