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<p>Dear All,</p>
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<p>I want to use ph.x to calculate the ZPE of my system. But ph.x can not reach convergence.</p>
<p><span style="font-size: 12pt;">My system has about 100 atom. and I use 'nat_todo' to </span><span style="font-size: 12pt;">choose the subset of atoms to be used in the linear response </span><span style="font-size: 12pt;">calculation.</span></p>
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<p><span style="font-size: 12pt;">This is my input file of SCF and Ph.x</span></p>
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<div>&CONTROL</div>
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<div> etot_conv_thr = 1.0D-5 ,</div>
<div> forc_conv_thr = 1.0D-4 ,</div>
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<div>/</div>
<div>&SYSTEM</div>
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<div> nat=64,</div>
<div> ntyp=3,</div>
<div> ecutwfc=55,</div>
<div> ecutrho=440,</div>
<div> input_dft='pbe',</div>
<div> occupations='smearing',</div>
<div> smearing='gaussian',</div>
<div> degauss=0.005d0,</div>
<div> nosym = .true. ,</div>
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<div>&ELECTRONS</div>
<div> conv_thr=1d-06,</div>
<div> mixing_beta=0.1d0,</div>
<div> electron_maxstep = 1000 ,</div>
<div> mixing_mode = 'local-TF' ,</div>
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<div>&IONS</div>
<div> ion_dynamics = 'bfgs',</div>
<div> bfgs_ndim = 3 ,</div>
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<div>K_POINTS {automatic}</div>
<div> 3 3 1 0 0 0</div>
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<div>&INPUTPH</div>
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<div> tr2_ph = 1d-10 ,</div>
<div> ldisp = .true. ,</div>
<div> lraman = .false. ,</div>
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<div> epsil=.false.,</div>
<div> trans=.true.,</div>
<div> asr=.true.</div>
<div> nq1 = 2 ,</div>
<div> nq2 = 2 ,</div>
<div> nq3 = 2 ,</div>
<div> nat_todo = 1 ,</div>
<div> alpha_mix(1) = 0.1,</div>
<div>/</div>
<div>64</div>
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<div>Many thanks.</div>
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<div>Clarence</div>
<div>City University of Hong Kong</div>
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