<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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