[QE-users] Mixing Beta Question
Hello, I’m trying to confirm the exact meaning of the mixing beta parameter in quantum espresso. I found this old mailing list post and just wanted to confirm with the developers that this is still accurate. https://www.mail-archive.com/users@lists.quantum-espresso.org/msg01302.html Thanks, Ben Comer Georgia Tech ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Dipole correction: electrostatic potential partially corrected
In other words, you have two different workfunctions on the two sides
of your slab, with two different asymptotic values of the potential
that are connected in the region indicated by Stefano and Tone by the
potential drop introduced by the dipole correction. This avoids the
ugly "capacitor effect" you experiment when you don't apply the
correction (the red curve in your plot).
Best
Giuseppe
Quoting Stefano de Gironcoli :
I think the code does what you ask for
it set the dipole double layer stating al 95% (emaxpos = 0.95) of
you cell extending for 5% up to 100% (eopreg = 0.05 )
the slope from 95% to 100$% is just the internal potential drop in
the double layer...
stefano
On 01/05/20 16:57, Pacome NGUIMEYA wrote:
Dear QE users,
I generated a (1x1) surface slab ( with 20-angstroms vacuum) of the
(001) surface using a 5-layer slab model.
I included the dipole correction to cancel the artificial field as
my slab is asymmetric.
As you can see in the picture here attached, the correction did not
work on both sides. In fact, I got a perfectly
flat potential in the vacuum region to the left of the slab but not
to the right.
I tried different values for emaxpos and eopreg following the
example on this blog
https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/, but only those in the input file below could give something close to the expected
result.
PS: My slab is centered at the center of the cell.
Can you please advise how I can get this fixed?
Thanks in advance for your help
calculation = 'scf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = './',
outdir = './',
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
verbosity = 'high',
tefield = .true.,
dipfield = .true.
/
ibrav = 0,
nat = 40,
ntyp = 2,
ecutwfc = 60,
ecutrho = 480,
occupations = 'smearing',
smearing = 'm-p',
degauss = 0.03,
eamp = 0,
edir = 3,
emaxpos = 0.95,
eopreg = 0.05
/
diagonalization = 'david',
mixing_mode = 'local-TF',
mixing_beta = 0.7,
conv_thr = 1.0e-6,
electron_maxstep = 300
/
ATOMIC_SPECIES
Ta 180.948000 Ta.pbe-spn-kjpaw_psl.1.0.0.UPF
As 74.921600 As.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom}
3.46982824000 0.000 0.000
0.000 3.46982824000 0.000
0.000 0.000 76.718787642331264
ATOMIC_POSITIONS {angstrom}
As 0. 1.734914119991 63.301754635841
As 0. 1.734914119991 51.564173075888
As 0. 1.734914119991 39.826591515935
As 0. 1.734914119991 28.089009956053
As 0. 1.734914119991 16.351428395887
As 0. 0. 66.236150025900
As 0. 0. 54.498568465947
As 0. 0. 42.760986905994
As 0. 0. 31.023405345899
As 0. 0. 19.285823785946
As 1.734914119991 0. 57.432963855935
As 1.734914119991 0. 45.695382295911
As 1.734914119991 0. 33.957800735958
As 1.734914119991 0. 22.220219175934
As 1.734914119991 0. 10.482637615981
As 1.734914119991 1.734914119991 60.367359245924
As 1.734914119991 1.734914119991 48.629777685971
As 1.734914119991 1.734914119991 36.892196125875
As 1.734914119991 1.734914119991 25.154614565922
As 1.734914119991 1.734914119991 13.417033005898
Ta 1.734914119991 0. 62.3364794036686973
Ta 1.734914119991 0. 50.5988978436687091
Ta 1.734914119991 0. 38.8613162836686996
Ta 1.734914119991 0. 27.1237347236686972
Ta 1.734914119991 0. 15.3861531636687161
Ta 1.734914119991 1.734914119991 65.2708747936686962
Ta 1.734914119991 1.734914119991 53.5332932336687009
Ta 1.734914119991 1.734914119991 41.7957116736687126
Ta 1.734914119991 1.734914119991 30.0581301136687102
Ta 1.734914119991 1.734914119991 18.3205485536687149
Ta 0. 1.734914119991
Re: [QE-users] Dipole correction: electrostatic potential partially corrected
I think the code does what you ask for
it set the dipole double layer stating al 95% (emaxpos = 0.95) of you
cell extending for 5% up to 100% (eopreg = 0.05 )
the slope from 95% to 100$% is just the internal potential drop in the
double layer...
stefano
On 01/05/20 16:57, Pacome NGUIMEYA wrote:
Dear QE users,
I generated a (1x1) surface slab ( with 20-angstroms vacuum) of the
(001) surface using a 5-layer slab model.
I included the dipole correction to cancel the artificial field as my
slab is asymmetric.
As you can see in the picture here attached, the correction did not
work on both sides. In fact, I got a perfectly
flat potential in the vacuum region to the left of the slab but not to
the right.
I tried different values for emaxpos and eopreg following the example
on this blog
https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/,
but only those in the input file below could give something close to
the expected result.
PS: My slab is centered at the center of the cell.
Can you please advise how I can get this fixed?
Thanks in advance for your help
calculation = 'scf',
prefix = 'TaAs',
restart_mode = 'from_scratch',
pseudo_dir = './',
outdir = './',
etot_conv_thr = 1.0e-5,
wf_collect = .true.,
verbosity = 'high',
tefield = .true.,
dipfield = .true.
/
ibrav = 0,
nat = 40,
ntyp = 2,
ecutwfc = 60,
ecutrho = 480,
occupations = 'smearing',
smearing = 'm-p',
degauss = 0.03,
eamp = 0,
edir = 3,
emaxpos = 0.95,
eopreg = 0.05
/
diagonalization = 'david',
mixing_mode = 'local-TF',
mixing_beta = 0.7,
conv_thr = 1.0e-6,
electron_maxstep = 300
/
ATOMIC_SPECIES
Ta 180.948000 Ta.pbe-spn-kjpaw_psl.1.0.0.UPF
As 74.921600 As.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS {angstrom}
3.46982824000 0.000 0.000
0.000 3.46982824000 0.000
0.000 0.000 76.718787642331264
ATOMIC_POSITIONS {angstrom}
As 0. 1.734914119991 63.301754635841
As 0. 1.734914119991 51.564173075888
As 0. 1.734914119991 39.826591515935
As 0. 1.734914119991 28.089009956053
As 0. 1.734914119991 16.351428395887
As 0. 0. 66.236150025900
As 0. 0. 54.498568465947
As 0. 0. 42.760986905994
As 0. 0. 31.023405345899
As 0. 0. 19.285823785946
As 1.734914119991 0. 57.432963855935
As 1.734914119991 0. 45.695382295911
As 1.734914119991 0. 33.957800735958
As 1.734914119991 0. 22.220219175934
As 1.734914119991 0. 10.482637615981
As 1.734914119991 1.734914119991 60.367359245924
As 1.734914119991 1.734914119991 48.629777685971
As 1.734914119991 1.734914119991 36.892196125875
As 1.734914119991 1.734914119991 25.154614565922
As 1.734914119991 1.734914119991 13.417033005898
Ta 1.734914119991 0. 62.3364794036686973
Ta 1.734914119991 0. 50.5988978436687091
Ta 1.734914119991 0. 38.8613162836686996
Ta 1.734914119991 0. 27.1237347236686972
Ta 1.734914119991 0. 15.3861531636687161
Ta 1.734914119991 1.734914119991 65.2708747936686962
Ta 1.734914119991 1.734914119991 53.5332932336687009
Ta 1.734914119991 1.734914119991 41.7957116736687126
Ta 1.734914119991 1.734914119991 30.0581301136687102
Ta 1.734914119991 1.734914119991 18.3205485536687149
Ta 0. 1.734914119991 56.4676886236687139
Ta 0. 1.734914119991 44.7301070636687257
Ta 0. 1.734914119991 32.9925255036687162
Ta 0. 1.734914119991 21.2549439436687280
Ta 0. 1.734914119991 9.5173623836687113
Ta 0. 0. 59.4020840136687056
Ta 0. 0. 47.6645024536687103
Ta 0. 0.
Re: [QE-users] Dipole correction: electrostatic potential partially corrected
On 2020-05-01 16:57, Pacome NGUIMEYA wrote: Dear QE users, I generated a (1x1) surface slab ( with 20-angstroms vacuum) of the (001) surface using a 5-layer slab model. I included the dipole correction to cancel the artificial field as my slab is asymmetric. Your example works just fine and all is OK. It is just that you put the dipole-layer at the end of the cell from z=0.95 to 1.0 (in fractional units), i.e.: emaxpos = 0.95, eopreg = 0.05 and this is precisely what you got: note the dipole step in this range. Also note that the electrostatic potential, V(z), is such that V(0.0) = V(1.0), so all is fine. Best regards, Tone -- Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] DynPro module not found in the QE-6.5
Dear users & developer team, I have calculated the EPR g-tensor using gipaw.x for my system. I would like calculate quadrupolar relaxation time using DynPro module in QE. but i didn't find the module in QE/gipaw folder. could help me in this regard. Recently gone through the article and found that they have extensively used DynPro with QE, https://doi.org/10.1021/ct400419s could you please help me in this regard. thanks in advance. kind regards Rajeev ** N.Rajeev Kumar M.Phil, Research scholar Department of Theoretical Physics, University of madras, (Guindy Campus) chennai-600025 India email : rajeev4...@gmail.com Mobile :+91-9600136160 *** ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
