[QE-users] Issues with vc-relax for a slab
Chiara Cignarella
chiara.cignarella at epfl.ch
Fri Jan 26 11:20:18 CET 2024
Dear Dr. Anupriya Nyayban,
you can reduce the mixing_beta first (even up to 0.1), and then playing with mixing_mode/ mixing_ndim usually helps.
Since this is a slab, I assume that one of the direction is vacuum, is that right? Maybe you can have a look to the 'assume_isolated' flag for the vc-relax.
Best regards
Chiara Cignarella
PhD THEOS - EPFL
Switzerland
________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Anupriya Nyayban <anupriya_rs at phy.nits.ac.in>
Inviato: venerdì 26 gennaio 2024 08:14:35
A: users at lists.quantum-espresso.org
Oggetto: Re: [QE-users] Issues with vc-relax for a slab
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_rs at phy.nits.ac.in<mailto:anupriya_rs at 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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