Dear all,
I am curious if someone could shed some light onto the following:
I am currently calculating phonons of MgO using QE 6.2.1 and NC PPs from
the ONCV library (requirement of post-processing with YAMBO). Bulk
properties (lattice and vibrational) are very nicely reproduced.
When moving to
Dear all,
After trying for a few days I am still a bit puzzled by the "proper
application" of the dipole correction. To test this I have made a sheet of
graphene added hydrogen below and fluorine above. I then apply the
following corrections:
tefield = .true.
dipfield =.true.
and
eamp
onverge things with increasing the
> size along z.
>
> Regards
>
> Thomas
>
>
> On 26.04.2018 14:00, Christoph Wolf wrote:
>
> Dear all,
>
> After trying for a few days I am still a bit puzzled by the "proper
> application" of the dipole corre
Hi Mahdie,
without any input hard to say.. things that might help:
- increase k points
- increase cutoff
- change mixing_mode and lower mixing_beta
- select 'cg' style diagonalization
good luck!
Chris
On Tue, May 1, 2018 at 12:00 PM,
wrote:
> Send users mailing list submissions to
> u
Dear all,
Thanks to help of Thomas Brumme and others I got some decent results for
phonons of 2D systems, but it is a bit of a hit or miss approach and I am
not sure how to systematically improve the results ("phonon dispersions").
There are a few things that seem to be quite reliable
- vc-relax
Your version of QE is ancient. This error has been reported in 2014 and a
fix is available here
http://qe-forge.org/pipermail/pw_forum/2014-July/104840.html
On Tue, May 1, 2018 at 12:00 PM,
wrote:
> Send users mailing list submissions to
> users@lists.quantum-espresso.org
>
> To subscr
Dear all,
I am (again...) fighting with the dipole correction. I have a system
consisting of Ag and MgO centered in the cell around z=0.5
ATOMIC_POSITIONS (crystal)
Ag 0.0 0.0 0.323271580
Ag 0.0 0.5 0.385512833
Mg -0.0 0.
t; develop branch or
> compile using the old XML implementation.
>
> Regards
>
> Thomas
>
>
> On 18.05.2018 12:50, Christoph Wolf wrote:
>
> Dear all,
>
> I am (again...) fighting with the dipole correction. I have a system
> consisting of Ag and MgO centered in th
Dear all,
I am curious if this is a common problem: when calculating the phonons of
an insulator and a metal I face no problems in slab geometry. But when both
are put together there will always be a q-point where convergence cannot be
reached, for example:
* Computing dynamical matrix for *
Dear all,
I am currently trying to charge a metallic defect (Fe) on an insulating
host (MgO). I am facing the problem that the excess charge seems to be
spread out in the vacuum (resulting in a "slump" in the the electrostatic
potential located in the middle of the vacuum region) and is very
deter
Dear all,
is it possible that ph.x requires almost 10 times as much memory as a
single scf run?
I run a job on 5 nodes and 120 cores with a total allocated RAM of 600 GB
in and the scf run tells me that
Estimated total dynamical RAM > 7.92 GB
However the phonon run exceeds the available m
Dear all,
I have recently encountered an "interesting phenomenon".
Let's say I have determined the (zone boundary phonon frequency)
convergence parameter for a unit cell to be a k-grid of 6x6x6 and a
ecutwfc=120 Ry. If I now take a 2x2x2 supercell of the material (using the
relaxed cell as refere
mixing parameter to 0.3 from 0.7
>
>
>
> Kind regards
> Bhamu
>
> Dr. K. C. Bhamu
> National Postdoctoral Fellow,
> Physical and Materials Chemistry Division
> CSIR-NCl, Pune
> India
> Mob. No. +91-7888227869
>
> On Wed, Jun 27, 2018 at 5:46 PM, Ch
Dear Jay,
thank you for your suggestion. I tried decreasing mixing_alpha and
increasing nmix_ph to 5 (this seems to be the maximum) but it does not
help. Convergence can be achieved by increasing the k-grid back to the
original size but that would basically mean I over-sample the BZ now by a
facto
Dear all,
I am still observing something strange in my slab + dipole correction
calculation that I do not fully understand.
When using dipfield+tefield (eopreg and emaxpos well within the vacuum
region) I encounter a "saggy" electrostatic potential (plot_num=11) despite
the sawtooth efield potent
at you want to do next it might
> be useful to set the flag assume_isolated='2D'
>
> Regards
>
> Thomas
>
> Zitat von Christoph Wolf :
>
>
> Dear all,
>>
>> I am still observing something strange in my slab + dipole correction
>> calculation that
on what you want to do next it might
> be useful to set the flag assume_isolated='2D'
>
> Regards
>
> Thomas
>
> Zitat von Christoph Wolf :
>
>
> Dear all,
>>
>> I am still observing something strange in my slab + dipole correction
>> cal
Hi Roberto,
a few things that might help
- different starting magnetization (if spin-polarized), e.g. a starting
magnetization of 0.4 could lead to a converged value of 0.7 but starting
from 0.7 might fail
- different surface-atom hubbard_U values: I played a bit with the linear
response formalis
>
> https://www.sciencedirect.com/science/article/pii/S0169433218315022
>
> As I said, it all depends on the situation you want to simulate. But a
> flat potential with the same absolute value on both sides of the system
> is rarely correct for a charged system.
>
>
I found that (for surface calculations) the cholesky problem occurs
frequently when the slab is not relaxed. A "quick and dirty" solution is to
first relax the slab a bit with very low convergence (something horribly
low like 1e-3). Then re-run with proper 1e-12 or whatever works. Seems as
if an un
Dear all,
I encountered something weird:
whilst running a non-soc calculation using a fully relativistic, norm-cons
PP I did not get the usual error message (CALL errore( 'average_pp', 'FR-PP
please use lspinorb=.true.', 1 )) which is usually shown when I forget to
set lspinorb true. The PP heade
Dear all,
I have a fairly general question: when calculating the angular momentum
character of band structures the choice of pseudo seems to play an
important role.
When comparing the angular momentum character of silver bands near the
Fermi level I get from FLAPW mostly s and p character. Doing
Dear all,
I apologize for this fairly general question but after several hours of
reading I cannot quite wrap my head around how to calculate the "projected
bulk" band structure (to identify surface states).
I tried the fairly simple (001) surface of Ag but I am quite sure I am
doing something wr
Dear all,
after reading up on the possibility to calculate "bulk projected bands" I
found that thermo_pw should be able to do this. However I am unable to
compile the latest version with qe 6.3.
My ./configure log is attached. I can build the entire QE package (except
yambo - that one never works
Dear all,
I have read several posts regarding this issue but I am still unable to get
the electrical fields calculation in ph.x converged for phonon dispersion
calculation. The behavior, which many experience is as follows:
iter # 10 total cpu time : 21241.7 secs av.it.: 1.3
thre
Your QE version is very old; most recent one is 6.3 and an update is always
recommended.
You should read the manual; it clearly states how to invoke spin-orbit and
polarization:
nspin = 4 : spin-polarized calculation, noncollinear
(magnetization in generic direction)
DO
Hi Dan,
pp.x is a bit sensitive to commas and spaces in my experience. The "safest"
way for me is to edit the input file in a terminal and not a more
sophisticated text editor (they might add spaces etc for formatting).
The "easiest" way to calculate this energy profile for me is to use pp.x
(plo
Dear all,
I am afraid that this is a very basic question but I will ask it anyway in
the hopes of some pointers. I have recently studied the convergence
behavior of a set (Mg and O) pseudos with respect to the phonon frequencies
and I encounter a behavior that I quite not understand.
I study the
, there is nothing fool proof - but a preponderance of evidence
> helps feeling better - this is discussed at length here:
> https://arxiv.org/abs/1806.05609
>
>
> nicola
>
>
>
>
> On 07/09/2018 10:43, Christoph Wolf wrote:
>
>&g
Dear all,
I found something rather curious and I was wondering if this is systematic
or a glitch. When working with hybrids (HSE06) PAW pseudos work much better
than NC despite everything else (equilibrium structure, bands, phonons)
being virtually identical. Is there a reason for PAW showing much
Dear all,
I have observed that the convergence of phonon calculations sometimes
strongly depends on the choice of q-point without being able to understand
which points should better be avoided.
Take for example graphene. I sample it with 33x33x1 k points for the scf
step. This choice of grid cont
Dear Martin,
which configuration of the pseudo are you using? in Ho I expect the
contribution to the magnetism comes from the f-electrons and using the spdf
pseudos I do get a magnetic GS
from AFM starting configuration
!total energy = -2925.66359219 Ry
total magnetizatio
Hi Eric,
your structure is quite complex so the less than perfect agreement can have
several causes.
first I would check if the calculation is converged with respect to cutoff
and k-points. In particular forces require higher cutoffs than energy
convergence (~20%) in my experience.
Are your pseud
Just out of curiosity I ran it over night using the recommended pseudos
from materialscloud.com (accuracy) and grimme-D3 vdw correction
(vdw_corr='grimme-d3', ) and get this
VC-Relax
In:
##
bravais-lattice in
At first glance your system is 2-dimensional but you sample out-of plane
for ph.in (q3=3).
try an appropriate q-mesh such as 3x3x1, 5x5x1, ... You can see that the
convergence problem occurs at a q-point that is out of plane:
q = ( 0.000 0.000 0.1059000 )
HTH,
Ch
Dear Jingyang,
If I remember correctly there is one example (B-doped diamond) in the EPW
folder that uses VCA- might help to look at this. There is also a routine
(virtual.x) but I have never used it.
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Scien
Dear all,
Some time ago I read about the implementation of a constrained DFT approach
here: http://theossrv1.epfl.ch/Main/OxidationStates
I was naturally curious on how to simply test this and decided to use H-H
dissociation as outlined in the text. However I am quite skeptical if my
approach wor
Sometimes a single process can crash and cause others to hang. Are you sure
you have plenty of RAM available (ph.x requires more RAM than pw.x in my
experience).
Try running a smaller job on a single processor first. Also try avoiding
hyperthreading (depending on if you have 30 physical cores or
I see you are using the MAX version. If I remember correctly I also had a
minor problem with that one at some point. Did you compile it yourself?
Which compiler and libraries did you use? In my limited experience intels
compiler and mkl works with the least hassle.
What is the required RAM (scf ou
Dear all,
I was curious why I am unable to calculate a non-colinear scf run on top of
a spin-polarized charge density. e.g on top of
&control
calculation='scf',
prefix='pb',
pseudo_dir = '../',
outdir='./',
wf_collect = .true.
/
&system
ibrav = 2,
celldm(1) = 9.2697
Dear all,
this is a very general question but after hours of googling I have come up
empty so I was wondering if anyone here is aware of a few worked examples
for the DMFT code AMULET (connected to QE via wannier_ham.x or wannier90)?
I am particularly interested in magnetic impurities embedded in
Hi Gui,
a few things that help convergence: mixing_beta, mixing_mode. Is there a
reason you want a certain number of bands? Otherwise smearing will add a
suitable number of empty bands anyway.
Check out thermo_pw; a really great tool to generate and calculate slab
systems:
https://github.com/dal
Dear Jibiao ,
the input looks OK (3 types of atoms and 8 atoms in total) but your k-grid
is very coarse. For graphene I usually use a grid of 33 33 1 0 0 0 or
finer. To see if the individual atoms are accounted for you can project the
bands onto the DOS (PDOS) using projwfc.x which will give you
Dear all,
Is there a trick to converge a calculation with spin-orbit and non-colinear
magnetism?
No matter what the ecutwfc/rho and k-points the "estimated scf accuracy"
does not go below 1e-5 but hovers at the same magnitude whilst slightly
changing the "absolute magnetization" (totl magnetizati
Dear all,
I am trying to calculate the phonon spectrum for a series of thin metal
layer. However there seem to be a few "pathological" cases such as Cu(111)
where, no matter what, I cannot achieve convergence during the ph.x
calculation.
I have tried, to no avail, change mixing parameter, k point
Dear Stefano,
Thank you for the prompt response; I will give the recommended method a
try. The reason why I built relatively thick slabs was that some of the
metals have slowly decaying surface states and I wanted to make sure they
are sufficiently decayed in the bulk region.
Let me give the thin
Dear all,
after reading your comments I have tried the following:
- three different Pseudos ("just to make sure..") that all work in the bulk
- increasing the layer numbers 6,7,8,9 ML
- test if the vacuum distance has any difference (but apparently it does
not in the range of 10-20A).
but for Cu
Dear all,
thank you for your help so far. Unfortunately I am still not able to reach
self consistency during the ph.x calculation. I have tested all smearing
methods (and tetrahedra_opt), several smearing widths between 0.001 and
0.02, in-plane k-point grids up to 21x21x1 (121 k points) and relaxe
Dear Prof. Mazari and colleagues,
thank you again for your input. I have now run the calcs for a series of
smearings (degauss=0.2, 0.1, 0.01, 0.001) and alpha_mix(1...4) from 0.7
down to 0.0001) but there does not seem to be a trend emerging. If you take
a look at the attached plot it seems that f
Dear all,
in case this happens to someone else, here for reference how I solved the
problem:
a 1x1 in plane slab does not work, however a 2x2xN slab (with a bit of
vacuum) seems to be working in all cases, even at lower k-point density. I
am not quite clear yet why that is but I found it works fo
Dear all,
I know how to calculate Hubbard U from the linear response mechanism but I
found that this is apparently not feasible for J;
"However, this calculation has not been actually attempted yet and it is
impossible to comment on its reliability" (
https://www.cond-mat.de/events/correl12/manus
I think there is a typo
lelfield = .TURE. ,
for your convergence issue: run a calc without electric field first, then
restart by reading the charge density from file(startingpot='file') with
field turn on at a small value (you can play that game several times and
increase the value gradually)!
H
short comment: Don Hamann recommended me to use the newer input files from
abinit for QE pseudos as well as the SG15 inputs are not recommended for
the new oncvpsp versions
https://github.com/pipidog/ONCVPSP
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Bas
Dear all,
Thank you for elaborating; I was not aware of that limitation. That being
said, I managed to calculate MgO with HSE EXX and got quite good results
with ONCV. They just required a relatively dense k-grid to converge (but I
guess that is a totally different issue).
I will keep that in mi
Hallo Lukas,
you can also give the "open_grid.x" example a shot; just do a scf
calculation with empty bands included at an arbitrarily fine q-grid and go
though wannier using open_grid.x; I wrote a more detailed tutorial about it
somewhere, it seems to be working really well if you know how to wan
Dear all,
I saw "basin hopping" referenced in several presentations about pwscf but I
cannot find the corresponding implementation - can anyone point me in
the right direction?
Thanks in advance!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha W
Dear all,
please forgive this "beginner" question but I am facing a weird problem.
When compiling qe-6.4 (intel compiler, intel MPI+OpenMP) with or without
intel's fftw libs I find that in openMP with 2 threads per core the intel
fftw version is roughly "twice as slow" as the internal one
"intern
Dear all,
I am trying to build the most recent stable version of QE-GPU with CUDA/PGI
community edition. My environment is set up as follows
echo $LD_LIBRARY_PATH
/usr/local/cuda-9.2/lib64:/usr/local/pgi/18.10/linux86-64/2018/cuda/9.2/lib64:/usr/local/pgi/18.10/linux86-64/18.10/lib
echo $CUDA
/
Dear all,
I apologize for the previous email; apparently I loaded, then unloaded and
forgot, the parallel environment; the build went smoothly after loading it
and the performance is quite good (ausurf benchmark (I removed 28 atoms
because of memory limitations)
--
Postdoctoral Researcher
Cente
runs fairly fast in about 3 min
General routines
calbec : 14.21s CPU 14.28s WALL ( 144 calls)
fft : 23.74s CPU 23.91s WALL ( 206 calls)
ffts : 1.04s CPU 1.04s WALL ( 36 calls)
fftw : 0.88s CPU
Dear all,
I am facing something rather interesting. My system is an insulator
supercell with a metallic impurity. I tried to converge the Fermi energy
wrt. to k-points and smearing in particular for "low temperatures" (~20 K).
I observed the following behavior for a chosen number of k-points (e.g.
s can happen, due to the fact that mv in these cases
> can have two solutions for the fermi energy, and mp can have three).
>
> But your case seem to show a problem with the tetrahedron method, and
> not sure that what is the problem.
>
> nicola
>
&
Dear all,
I am giving the linear response method for Hubbard U and Hund J another go.
A recent publication has obtained quite resonable values for U and J based
on a hexahydrated transition metal model and I thought it might be
worthwhile trying (
https://journals.aps.org/prb/abstract/10.1103/Phys
Dear all,
when putting a molecule in a "vacuum box", why does the absolute position
of the molecule influence the outcome of some calculations? Should the
molecule be actually centered around (0,0,0) or in the middle of the box
(0.5,0.5,0.5)? I already converged the box size and I don't think this
Dear all,
I noticed something interesting: when testing the convergence of total
energy wrt. ecutwfc (keeping ecutrho at 4*ecutwfc and using NC PPs) the
convergence without vdW is fairly straightforward and monotonous, however
with grimme-d3 VdW correction applied the behavior of total energy beco
I can recommend, as a first step, to use the older 0.3.1 for Fe; it is also
the recommended pseudo here
https://www.materialscloud.org/discover/sssp/plot/precision/Fe
I am not sure why, but I also had some problems with the 1.0.0 PP;
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nano
Dear all,
I am having a rather obscure problem with dipole correction in QE 6.4.1
(compiled with intel compilers).
I am simulating a slab with atoms between z=0 and z=0.8 (in crystal units)
and a field appliad at z=0.90 with a dipole size of 0.05 (the slab lies in
the physical region).
The estim
Dear all,
after reading the works of Prof. Cococcioni regarding the "on-site" U and
"inter-site" V correction to DFT I was wondering if this was actually
implemented in PWSCF and is undocumented or if this was never implemented
in the public version?
Any pointers in the right direction are very w
Dear colleagues,
thank you for your replies, they were very helpful!
Best,
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
___
Quantum ESPRESSO is supported by MaX
Dear all,
I have been using XCrySDen for years now and I find it very convenient for
most cases but sometimes I would like to just render a bunch of xsf files
(molecular orbitals) by orienting the cell in a way, setting an Isovalue
and then writing out raster images. Ideally this can be done remot
Dear all,
This might be a silly question but since the codebase of PWSCF is all but
small I wanted to make sure that the wave function binary IO is handled by
io_base.f90 lines 101 ff in the current version.
OPEN ( UNIT = iuni, FILE = TRIM(filename)//'.dat', &
FORM='unforma
Dear Paolo,
grazie mille!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users maili
Dear all,
I was trying to find the implementation of spin-spin interaction in GIPAW
(for total spin S>1/2). This is mentioned in Phys. Rev. B 97, 115135 (2018)
but I guess it has not been publicly released as the GIPAW distribution
does not mention it?
Anyone got any leads on this?
Thanks in adv
Dear all,
I am curious if some of you have experience with the following: in normal
LDA/GGA calculations my graphene phonon dispersions always end up with a
small problem at the "M" point of the BZ; the highest optical mode is split
from the lower mode by maybe 50/cm (almost all published papers s
Dear Aijun,
I am not a developer but most of the support for EPW is done via the
messaging board (forum) at http://epwforum.uk/index.php
there is no integrated plot utility for the spectral functions but you can
plot it via matlab, python or even gnuplot once you understand the format
HTH!
Chris
As far as I know magnetic fields are incompatible with periodic boundary
conditions and plane-wave DFT. I did find however several implementations
based on LAPW where the magnetic field is applied in the muffin tin only -
check out the ELK code for example, it is free.
HTH!
Chris
--
Postdoctoral
Oh wow I haven't seen that one before! Thanks!
Chris
On Tue, Aug 27, 2019, 7:34 PM Nicola Marzari wrote:
>
>
> Very cool work ~10 years ago by Wei Cai and Giulia Galli (PRL) - but I
> think it's not available anywhere.
>
> nicola
>
>
Dear Jay,
for graphene you will need a much finer k-grid, for phonons people often
use 72x72 or 96x96 grids to get close to the Dirac point.
DFPT on graphene is also a bit tricky due to its semi-metallic character;
try with smearing instead of treating it as an insulator, of course metals
have in
Dear Gaoxue,
I cannot see the attached output but I was wondering what range of alpha
you were using? In my experience small alpha ranges give very reliable
linear responses and they do not change the resulting U by more than the
uncertainty from inversion.
HTH!
Chris
--
Postdoctoral Researcher
Getting the correct band gap from DFT is usually a coincidence due to the
approximations made in exchange and correlation potential.
You can try GW calculations on top of the DFT ground state, in QE you can
use YAMBO. In addition to the above you also have to consider if your
experimental value is
Hi Brendan,
did you check the LDOS for spin up and down; try seeing if you introduce
some spurious magnetization in the case that looks wrong.
I remember a discussion a while back leading to the conclusion that LDA/GGA
are probably not well suited to describe a localized spin. You might have
bett
Dear all,
I am trying to calculate the magnetic anisotropy energy of a molecule
(VOPc). But I am facing a weird behavior that makes the total magnetization
huge and strongly oscillating; I already tried to use "lambda" with "atomic
direction" to align the magnetic moment but nothing seems to help.
Dear Sitangshu,
I am not sure if the "force theorem" works well for insulators, but here is
a nice discussion on different methods and their accuracy for determining
the MAE: https://arxiv.org/abs/1811.12100
HTH!
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Bas
Dear colleague,
unfortunately your email attachment was barely readable, not sure what
happened.
1) you have to converge your calculations wrt. cutoff and ecutrho, k-point
sampling, smearing (!), and also the convergence threshold as the MAE might
be tiny
2) you have another option called "force
Dear all,
I am having some issues with the energy convergence of a noncollinear
calculation to determine energy difference for different spin alignments.
The expected energies are ~1...5 meV so energy convergence should be rather
tight.
However I find that with high degauss values I cannot reach
metries, weights, ?).
> Obviously the routine is embedded in QE because it never failed to
generate
> a k-path during the band-structure calculation but I was not capable to
> access it directly!
> Thank you for your help in advance!
>
> Yours,
> Chris
>
> Christop
Quite hard to say with the naked eye...
A few suggestions:
1) get a structure file (cif) file from a repository (crystallography.info
etc) and convert it to an QE input file using the script cif2cell with the
option -p quantum-espresso
2) check structure files published by other groups (I think
Dear experts,
I am curious to which decimal a typical DFT calculation (more specifically
PW Pseupotential based) is considered realistic. In other words, at which
"DeltaE" are KS states inevitably degenerate?
Thanks in advance for your help and time!
Chris
Ewha womans University, Seoul, Korea
Q
Dear all,
I have a probably silly question I cannot wrap my head around:
a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field
split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it
through projwfc. I am having a hard time interpreting the charges, however:
Dear Carlo and Warren!
Thanks for your replies which were very helpful! The system is an MgO
supercell (64 atoms) with a substitution of a single Fe. I am trying to
figure out what changes when the Fe moves from a bulk position to a surface
(adatom) and the pdos of the bulk was giving me a headach
Dear all,
I am struggling to charge a metal ion in front of an insulating MgO plane;
I build an inversion symmetric 5-layer MgO plane and place an ion 2 A away
from it. The relaxation of the system gives ~1.7 A for the neutral and 2.1
A for the (tot_charge=-1) charged ion. When looking at the pro
Sorry for the prematurely sent email just before;
to follow up: I can see that the Fe magnetic moment changes quite a lot but
the charge does not. Is there any "trick" to force the charge to reside
more on Fe? I read that constraint DFT would allow this but is not
available currently in QE (I am u
Dear all,
a happy new year!
I have recently played with 2-D materials (yes, graphene) and electric
fields. I encountered several situations where convergence is really hard
to achieve and I was wondering which of the following parameters is usually
considered to be helping with convergence
&cont
ber 2D pbc (and a homogenous electric field) would allow for
polarization across the surface.
> See e.g.:
https://www.scm.com/highlights/closing-band-gap-2d-semiconductors/
>
> Hope this helps,
> Best wishes,
> Fedor
>
> On Jan 1, 2018, at 13:13, Christoph Wolf
wrote:
>
&g
Dear all,
I was wondering if someone could share his or her experience with getting
nice iso-STM images from pwscf that would allow me to go beyond trial and
error...
- what are good stm tip heights (example03 has <1 A)
- how to estimate a reasonable bias (to me it seems that 0.1...1 V work OK)
Dear all,
I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
however the calculation fails after the first iteration of the SCF cycle
with an i/o error and complains about the missing prefix.hub1 file, which
is, indeed, empty; The calculation works without hubbard_U or without
n
Dear all,
I recently tried computing orbital magnetization etc following example 19
of the wannier package; Works all great, however when I try to adapt this
for different systems pw2wannier90.x (from pwscf 6.0, 6.1 and 6.2) crashes
when attempting to calculate uHu.
-
*** Comp
, 2018 at 8:01 PM, Christoph Wolf
wrote:
> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is,
Dear all,
I was wondering which approach would be better suited to describe an efield
applied across a 2D system with surface normal in z direction. Judging from
the docs both can be used to apply a field but I am curious if one has an
advantage over the other. I further found the "gatefield" exam
%%
(the file SOC.hub1 is created but has 0 bytes).
now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;
Note that the values above are a maybe a bit random as I was just trying to
figure out where the error comes from!
HTH,
Chris
On Sun, Feb 4, 201
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