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>
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> 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> 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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