Dear Dr. Anupriya Nyayban,
so maybe also 'cell_dofree' should be relevant in your case. Best regards Chiara Cignarella PhD THEOS - EPFL Switzerland ________________________________ Da: users <users-boun...@lists.quantum-espresso.org> per conto di Anupriya Nyayban <anupriya...@phy.nits.ac.in> Inviato: venerdì 26 gennaio 2024 11:47:11 A: users@lists.quantum-espresso.org Oggetto: Re: [QE-users] Issues with vc-relax for a slab Dear Chiara Cignarella, Yes, this has a vacuum of 20 Angstrom along the z direction. I will check by reducing the mixing_beta first and then check with mixing_mode/ mixing_ndim. Thank you! with regards Anupriya Nyayban Postdoc, IIT Madras On Fri, Jan 26, 2024 at 3:58 PM Anupriya Nyayban <anupriya...@phy.nits.ac.in<mailto:anupriya...@phy.nits.ac.in>> wrote: Dear Dr. Chirantan Pramanik, Thank you for the reply! No, I haven't done vc-relax for a surface earlier but with relax also I am facing a similar problem. However, I will try 'relax calculation' by increasing the electron_maxstep. with regards Anupriya Nyayban Postdoc, IIT Madras On Fri, Jan 26, 2024 at 12:44 PM Anupriya Nyayban <anupriya...@phy.nits.ac.in<mailto:anupriya...@phy.nits.ac.in>> wrote: Dear users and experts, I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The attached input file is for the vc-relax calculation. &CONTROL calculation='vc-relax' restart_mode='from_scratch', prefix='zn' pseudo_dir = '.' outdir='tmp' verbosity='high' etot_conv_thr = 1.0D-5 forc_conv_thr = 1.0D-4 / &SYSTEM ibrav = 0 A = 21.62370 nat = 112 ntyp = 3 ecutwfc = 30.0, ecutrho = 240.0, occupations = 'smearing', smearing = 'mv', degauss = 0.02, vdw_corr = 'DFT-D3' / &ELECTRONS conv_thr = 1.d-9 mixing_beta = 0.3 electron_maxstep = 300 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL cell_dynamics = "bfgs" press_conv_thr = 5.00000e-01 / CELL_PARAMETERS {alat} 1.000000000000000 0.000000000000000 0.000000000000000 0.299999977738132 0.331662474918549 0.000000000000000 0.000000000000000 0.000000000000000 2.019068156482969 ATOMIC_SPECIES Zn 65.38000 Zn_ONCV_PBE-1.0.upf Fe 55.84500 Fe_ONCV_PBE-1.0.upf O 15.99900 O_ONCV_PBE-1.0.upf ATOMIC_POSITIONS {crystal} Zn 0.863636000000000 0.954545000000000 0.475797000000000 Zn 0.863636000000000 0.454545000000000 0.475797000000000 Zn 0.363636000000000 0.454545000000000 0.475797000000000 Zn 0.363636000000000 0.954545000000000 0.475797000000000 Zn 0.545454000000000 0.181819000000000 0.487603000000000 Zn 0.045455000000000 0.181818000000000 0.487603000000000 Zn 0.045455000000000 0.681818000000000 0.487603000000000 Zn 0.545455000000000 0.681818000000000 0.487602000000000 Zn 0.590909000000000 0.863636000000000 0.523020000000000 Zn 0.590909000000000 0.363636000000000 0.523020000000000 Zn 0.090909000000000 0.363636000000000 0.523020000000000 Zn 0.090909000000000 0.863636000000000 0.523020000000000 Zn 0.272727000000000 0.090909000000000 0.534825000000000 Zn 0.772727000000000 0.090909000000000 0.534826000000000 Zn 0.772727000000000 0.590909000000000 0.534826000000000 Zn 0.272727000000000 0.590909000000000 0.534825000000000 Fe 0.954546000000000 0.068182000000000 0.481700000000000 Fe 0.704545000000000 0.318182000000000 0.481700000000000 Fe 0.204546000000000 0.568182000000000 0.481700000000000 Fe 0.590909000000000 0.863636000000000 0.458088000000000 Fe 0.204546000000000 0.818181000000000 0.481700000000000 Fe 0.704545000000000 0.568182000000000 0.481700000000000 Fe 0.590909000000000 0.363636000000000 0.458088000000000 Fe 0.954545000000000 0.568182000000000 0.481700000000000 Fe 0.704546000000000 0.818182000000000 0.481700000000000 Fe 0.204545000000000 0.068182000000000 0.481700000000000 Fe 0.204545000000000 0.318182000000000 0.481700000000000 Fe 0.704546000000000 0.068181000000000 0.481700000000000 Fe 0.454545000000000 0.068182000000000 0.481700000000000 Fe 0.090909000000000 0.863637000000000 0.458088000000000 Fe 0.090909000000000 0.363636000000000 0.458088000000000 Fe 0.454545000000000 0.568182000000000 0.481700000000000 Fe 0.681818000000000 0.977272000000000 0.528922000000000 Fe 0.431818000000000 0.227273000000000 0.528922000000000 Fe 0.931818000000000 0.477273000000000 0.528923000000000 Fe 0.318182000000000 0.772727000000000 0.505311000000000 Fe 0.931818000000000 0.727272000000000 0.528923000000000 Fe 0.431818000000000 0.477273000000000 0.528922000000000 Fe 0.318182000000000 0.272727000000000 0.505311000000000 Fe 0.681818000000000 0.477273000000000 0.528923000000000 Fe 0.431818000000000 0.727273000000000 0.528923000000000 Fe 0.931818000000000 0.977273000000000 0.528923000000000 Fe 0.931818000000000 0.227273000000000 0.528923000000000 Fe 0.431818000000000 0.977272000000000 0.528923000000000 Fe 0.181818000000000 0.977273000000000 0.528923000000000 Fe 0.818182000000000 0.772728000000000 0.505311000000000 Fe 0.818182000000000 0.272727000000000 0.505311000000000 Fe 0.181818000000000 0.477273000000000 0.528923000000000 O 0.021208000000000 0.351541000000000 0.468710000000000 O 0.642439000000000 0.036341000000000 0.493900000000000 O 0.269690000000000 0.845466000000000 0.471866000000000 O 0.521208000000000 0.584834000000000 0.468711000000000 O 0.521208000000000 0.084834000000000 0.468710000000000 O 0.021208000000000 0.851541000000000 0.468710000000000 O 0.269690000000000 0.345466000000000 0.471866000000000 O 0.642439000000000 0.536342000000000 0.493900000000000 O 0.142439000000000 0.536342000000000 0.493900000000000 O 0.021208000000000 0.084834000000000 0.468710000000000 O 0.769690000000000 0.345466000000000 0.471866000000000 O 0.521208000000000 0.851541000000000 0.468711000000000 O 0.887883000000000 0.284822000000000 0.494689000000000 O 0.766652000000000 0.100022000000000 0.469499000000000 O 0.387883000000000 0.551530000000000 0.494689000000000 O 0.139401000000000 0.790898000000000 0.491533000000000 O 0.639401000000000 0.790898000000000 0.491533000000000 O 0.387883000000000 0.284822000000000 0.494689000000000 O 0.887883000000000 0.551530000000000 0.494689000000000 O 0.266652000000000 0.100022000000000 0.469499000000000 O 0.266652000000000 0.600022000000000 0.469499000000000 O 0.639401000000000 0.290898000000000 0.491533000000000 O 0.887882000000000 0.051530000000000 0.494689000000000 O 0.387883000000000 0.784822000000000 0.494689000000000 O 0.887883000000000 0.784822000000000 0.494689000000000 O 0.387883000000000 0.051530000000000 0.494689000000000 O 0.766652000000000 0.600022000000000 0.469499000000000 O 0.142439000000000 0.036341000000000 0.493900000000000 O 0.021208000000000 0.584834000000000 0.468710000000000 O 0.521209000000000 0.351541000000000 0.468710000000000 O 0.769690000000000 0.845466000000000 0.471866000000000 O 0.139401000000000 0.290898000000000 0.491533000000000 O 0.748481000000000 0.260632000000000 0.515933000000000 O 0.369712000000000 0.945432000000000 0.541123000000000 O 0.996962000000000 0.754557000000000 0.519089000000000 O 0.248481000000000 0.493925000000000 0.515933000000000 O 0.248481000000000 0.993924000000000 0.515933000000000 O 0.748481000000000 0.760632000000000 0.515933000000000 O 0.996962000000000 0.254556000000000 0.519089000000000 O 0.369712000000000 0.445432000000000 0.541123000000000 O 0.869712000000000 0.445433000000000 0.541123000000000 O 0.748481000000000 0.993924000000000 0.515933000000000 O 0.496962000000000 0.254556000000000 0.519089000000000 O 0.248481000000000 0.760632000000000 0.515933000000000 O 0.615155000000000 0.193913000000000 0.541912000000000 O 0.493924000000000 0.009113000000000 0.516722000000000 O 0.115155000000000 0.460621000000000 0.541912000000000 O 0.866674000000000 0.699989000000000 0.538756000000000 O 0.366674000000000 0.699989000000000 0.538756000000000 O 0.115155000000000 0.193913000000000 0.541912000000000 O 0.615155000000000 0.460621000000000 0.541912000000000 O 0.993924000000000 0.009113000000000 0.516722000000000 O 0.993924000000000 0.509113000000000 0.516722000000000 O 0.366674000000000 0.199989000000000 0.538756000000000 O 0.615155000000000 0.960621000000000 0.541912000000000 O 0.115155000000000 0.693913000000000 0.541912000000000 O 0.615155000000000 0.693913000000000 0.541912000000000 O 0.115155000000000 0.960621000000000 0.541912000000000 O 0.493924000000000 0.509113000000000 0.516722000000000 O 0.869712000000000 0.945432000000000 0.541123000000000 O 0.748481000000000 0.493925000000000 0.515933000000000 O 0.248481000000000 0.260632000000000 0.515933000000000 O 0.496962000000000 0.754557000000000 0.519089000000000 O 0.866674000000000 0.199989000000000 0.538756000000000 K_POINTS {automatic} 2 2 1 1 1 1 The following is how the energy changes after each optimization step. At the last optimization step ( Energy error = 1.5E+00 Ry), scf didn't converge even after 300 iterations. Energy error = 0.0E+00 Ry Energy error = 1.9E+01 Ry Energy error = 2.5E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.4E+01 Ry Energy error = 2.0E+01 Ry Energy error = 1.5E+01 Ry Energy error = 1.1E+01 Ry Energy error = 8.3E+00 Ry Energy error = 6.5E+00 Ry Energy error = 5.1E+00 Ry Energy error = 4.3E+00 Ry Energy error = 3.7E+00 Ry Energy error = 3.2E+00 Ry Energy error = 2.8E+00 Ry Energy error = 2.5E+00 Ry Energy error = 2.2E+00 Ry Energy error = 2.0E+00 Ry Energy error = 1.7E+00 Ry Energy error = 1.5E+00 Ry Please suggest how I can overcome the issue and what may be the reason! It will be really helpful! Thank you! Anupriya Nyayban Postdoc, IIT Madras On Wed, Jan 24, 2024 at 6:02 PM Anupriya Nyayban <anupriya...@phy.nits.ac.in<mailto:anupriya...@phy.nits.ac.in>> wrote: Dear users and experts, I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The attached input file is for the vc-relax calculation. The following is how the energy changes after each optimization step. At the last optimization step ( Energy error = 1.5E+00 Ry), scf didn't converge even after 300 iterations. Energy error = 0.0E+00 Ry Energy error = 1.9E+01 Ry Energy error = 2.5E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.7E+01 Ry Energy error = 2.4E+01 Ry Energy error = 2.0E+01 Ry Energy error = 1.5E+01 Ry Energy error = 1.1E+01 Ry Energy error = 8.3E+00 Ry Energy error = 6.5E+00 Ry Energy error = 5.1E+00 Ry Energy error = 4.3E+00 Ry Energy error = 3.7E+00 Ry Energy error = 3.2E+00 Ry Energy error = 2.8E+00 Ry Energy error = 2.5E+00 Ry Energy error = 2.2E+00 Ry Energy error = 2.0E+00 Ry Energy error = 1.7E+00 Ry Energy error = 1.5E+00 Ry Please suggest how I can overcome the issue and what may be the reason! Thank you! With regards Anupriya Nyayban IIT Madras, India
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