[QE-users] Issues with vc-relax for a slab
Thomas Brumme
thomas.brumme at tu-dresden.de
Fri Jan 26 12:24:58 CET 2024
Dear Anupriya,
Is there a specific reason why you chose to shift the k-point grid away from Gamma?
Also, I didn't look at the geometry in detail but be aware that you also might need to
add the dipole correction if your surface has a dipole. Add tefield and dipfield to the
&control section and edir=3, eamp=0.0, to the &system section.
Or consider using the option assume_isolated='2D'
Maybe this will also help with the convergence.
Kind regards
Thomas
--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - KOE / 312
Bergstr. 66c
01069 Dresden
Tel: +49 (0)351 463 39449
email: thomas.brumme at tu-dresden.de
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Anupriya Nyayban <anupriya_rs at phy.nits.ac.in>
Sent: Friday, January 26, 2024 11:47
To: users at lists.quantum-espresso.org
Subject: 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_rs at phy.nits.ac.in<mailto:anupriya_rs at 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_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.
&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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