Are you answering y to the question "Should x=0.6669 ..."?
On 04.05.2024 12:12, Pranjal Nandi wrote:
Dear Fabien,
Thank you.
But I am getting the following error when I am using x xyz2struct
x xyz2struct
Hexagonal lattice detected. The possible rounding errors are removed.
Should
Hi,
You can use the program xyz2struct:
mv Contcar_BaTiO3_relaxed.vasp case.xyz
x xyz2struct
mv xyz2struct.struct case.struct
Then you have to execute init_lapw in step-by-step mode (i.e., with -m
flag for recent WIEN2k versions). At the end you should get the same
struct file as the one that
The file vectorhfdn_old is probably corrupted. Delete it and restart the
calculation.
On 08.02.2024 05:19, shamik chakrabarti wrote:
Dear Wien2k users,
I have started to run -hf for a 16 atom cell. The
simulation was running smoothly while at some time, power failure
occurred
With bash this should be
run_lapw ... >STDOUT 2>&1 &
On 13.09.2023 19:47, Peter Blaha wrote:
I'm using a tcsh. There you would detach a job from the terminal
using:
run_lapw ... >& STDOUT &
The job will continue, even if the terminal closes. All output and
errors are directed into a file
As Peter mentioned, U is applied only inside the atomic spheres. In
general, the details of the implementation of DFT+U depends on the basis
set, which can lead to disagreements between codes that are more
important than for plain LDA or GGA (see
https://doi.org/10.1063/1.4945608).
You wrote
clean_lapw should not be executed if the option -newklist is used for
the second calculation. Otherwise, yes.
In any case, save_lapw should be executed.
-newklist is recommended to reduce the number of iterations.
On 08.08.2023 18:22, shamik chakrabarti wrote:
Dear Wien2k users,
Information can be found in
https://doi.org/10.1103/PhysRevMaterials.3.063602
https://doi.org/10.1103/PhysRevMaterials.2.034005
https://doi.org/10.1002/adts.202200055
and in many others.
On 04.08.2023 12:33, shamik chakrabarti wrote:
Dear Wien2k users,
I have used
In general, both SCAN and HSE06 are not supposed to describe properly
van der Waals interactions. You can probably find a certain number of
DFT papers on chalcogenides providing more detailed answers.
On 29.07.2023 10:31, shamik chakrabarti wrote:
Dear Wien2k users,
We know
Hi,
In principle, mBJ can not be applied to systems with vacuum or an
interface (see section "Modified Becke-Johnson potential (mBJ) for band
gaps" in the user's guide). An alternative is to use lmBJ as you did,
but convergence was not possible. Another possibility is to use mBJ, but
by
It seems that this calculation was never going to converge. Try to run
lmBJ-SOC just after GGA-PBE-SOC (and save_lapw) in the same directory.
Is lmBJ without SOC also showing such problems?
On 24.07.2023 10:04, Burhan Ahmed wrote:
The results from the last 20 iterations (for lmbj calculation)
Could you show how the total energy and distance charge evolve during
the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in
case.scf)?
Before using lmBJ-SOC, did you succeed to converge a calculation on your
system using another method, like GGA-PBE or lmBJ without SOC? If yes,
Hi,
As mentioned by Peter Blaha, this is not possible to do a calculation
with a hybrid functional using XC_HYB_LDA_*, XC_HYB_GGA_* or
XC_HYB_MGGA_* from Libxc. Actually, without entering into detail, this
is not possible to use Libxc at all for a hybrid calculation (the
results would be
You have to delete case.inm_vresp and case.vresp*. These files are not
used for the functional that you have chosen and may perturb lapw0.
On 27.06.2023 07:08, shamik chakrabarti wrote:
Dear Prof. Blaha,
I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web
And since you used the -redklist option, the files case.klist_fbz,
case.klist_ibz, case.kgen_ibz and case.outputkgenhf should also be
present. Is it the case?
As Peter mentioned, check if case.inhf is ok. In particular, the number
of bands "nbands" needs to be set large enough (see Sec. 7.7.2
Not enough information is provided. In particular, were the various
files case.klist* and case.kgen* properly generated with the command
"run_kgenhf_lapw -redklist"?
On 21.06.2023 13:47, Brik Hamida wrote:
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well
done.
Then
In case.scf you have to consider the global band gap, ":GAP (global)".
With you struct file this gap is 3.17 eV (still fare from 0.96 eV). The
two other values of the band gap (6.93 eV and 10.37 eV) in case.scf are
for spin-up and spin-down channels.
On 07.06.2023 11:08, shamik chakrabarti
Executing clean_lapw is still preferable to avoid a case.scf file that
contains the info about this 1st wrong iteration.
On 02.06.2023 18:18, Peter Blaha wrote:
Try it out.
Am 02.06.2023 um 14:21 schrieb shamik chakrabarti:
Dear Wien2k users,
Initially I have
Do not forget to upgrade to WIEN2k_23.2, in particular for systems with
atoms having a cubic point group.
On 14.03.2023 18:07, delamora wrote:
Thanks Prof. Marks,
I ran the simple Na BCC and I got
Cholesky INFO = 87
Then Lu Hex
Cholesky INFO = 136
also Cu FCC
Yes, alpha is quite often considered as a tunable parameter. A certain
number of papers on that topic have been published, e.g.,
https://aip.scitation.org/doi/10.1063/1.4722993
More papers can be found with google (https://www.google.com) with
keywords like "hybrid functionals" and "fraction
It is on my to-do list to reimplement ELF in VASP in a more proper way.
In any case, it seems that ELF was buggy in a certain number of codes
(WIEN2k, VASP, Quantum Espresso).
On 04.11.2022 22:06, Kateryna Foyevtsova wrote:
Hello,
since I see that VASP results are being discussed here, I'd
Hello,
Before the bug fix, create_elf_lapw and create_rho.f were producing a
wrong ELF function in the non-spin-polarized case. However, with the bug
fix sent previously this is now in the spin-polarized case that ELF is
wrong. We will fix the problem for both cases and probably send the
I don't think that it is worth using the FSM method. The calculation
started with non-zero moments (FM state) which at the end disappeared,
which is already an indication (at least with PBE). In addition,
magnetism in solids is usually expected when there are transition-metal
atoms, which is
Dear Pascal,
Depending on the system it may be possible to stabilize more than one
magnetic state. In such cases, the magnetic state obtained at the end of
the calculation typically depends on the initial magnetic state when
starting the calculation. What was the initial magnetic state in
Both in spin-polarized and non-spin-polarized calculations, nband is the
number of orbitals per spin.
On 29.10.2022 19:24, Peter Blaha wrote:
It is number of orbitals per spin.
Am 29.10.2022 um 19:07 schrieb pboulet:
Dear all,
I have a question regarding the number of orbitals to set in the
About magnetism with mBJ:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.024407
On 21.09.2022 19:16, shamik chakrabarti wrote:
Dear Wien2k users,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html
On 06.09.2022 18:06, Xudong Huai wrote:
Dear WIEN2k users,
I am running a PBE+SP+SOC calculation on MnSi.
The OS is Rocky Linux 8.6. WIEN2k
This type is not yet available in WIEN2k. The forces would be easier to
implement, but with probably numerical difficulties because of the high
derivatives of rho.
On 29.06.2022 22:30, Laurence Marks wrote:
Not even SCANL?
On Wed, Jun 29, 2022 at 3:20 PM wrote:
https://doi.org/10.1103/PhysRevB.105.195138
No forces at the moment and probably not easy to have them.
On 29.06.2022 22:14, Laurence Marks wrote:
I am ever hopeful! While the energy is useful, really want to have it
be self-consistent with forces.
--
Professor Laurence Marks
Department of
Please have a look at Sec. III and Table II in
https://publik.tuwien.ac.at/files/publik_289949.pdf
On 25.06.2022 08:45, reyhaneh ebrahimi wrote:
Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as
stated in
In https://publik.tuwien.ac.at/files/publik_289949.pdf
we used the AIM method to calculate the magnetic moment and on page 9 we
wrote:
"The contribution from the interstitial region is one order of magnitude
smaller and has opposite sign (negative), which is due to reverse
polarization of the
wrote:
Dear Dr. Bhamu & Prof. Tran
I am getting convergence as long as I am using
spin polarization with TETRA is case.in2c. However, with the optimized
structure (as obtained using SP & TETRA) when I apply HSE06 I am not
getting convergence & I need to shift to T
For a metal the total energies obtained with TETRA and TEMP will be
different.
If there is no way to achieve convergence with TETRA, then all
calculations should be done with TEMP.
On 21.06.2022 14:11, shamik chakrabarti wrote:
Dear Wien2k users,
We know the total
Prof. Blaha & Tran,
Following your advice I have done the
followings;
(1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged
solution.
(2) After convergence I have changed TEMP ino TETRA (without
clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles
Can you show :ENE and :DIS of the 72 iterations.
On 15.06.2022 10:55, shamik chakrabarti wrote:
Dear Prof. Blaha & Tran,
Following your advice I have done the
followings;
(1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged
solution.
(2) After con
the TEMP calculation
in order to have the case.vector for restarting with TETRA). Maybe the
TETRA calculation will this time converge.
Otherwise, you would need to run the other calculations also with TEMP.
On 12.06.2022 10:14, shamik chakrabarti wrote:
Dear Prof. Tran,
I have
, shamik chakrabarti wrote:
Dear Wien2k users & Prof. Tran,
As I am not getting convergence
with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using
your earlier advice. My query is:
whenever I need to change Alpha, should I need to do clean_lapw e
Besides mBJ, self-consistent meta-GGA are not yet in the released WIEN2k
versions.
From: Wien on behalf of Peter Blaha
Sent: Friday, February 11, 2022 8:50 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A basic question regarding using
There are certainly works reporting calculations on similar systems and for
similar purpose as yours.
Just read a few of them to figure out which approach may be appropriate.
From: Wien on behalf of shamik
chakrabarti
Sent: Friday, February 11, 2022
Same with VASP (diamond with PBE):
free energyTOTEN =-1.21275660 eV
free energyTOTEN = -18.71976229 eV
free energyTOTEN = -18.82704051 eV
free energyTOTEN = -18.82722009 eV
free energyTOTEN = -18.82722027 eV
free energyTOTEN
hybrid calculation
Dear Prof. Tran,
My system is an antiferromagnetic semiconductor & I am
interested in calculating voltage (obtained from ENE) & DOS. Please advice.
with regards,
On Thu, 20 Jan 2022 at 23:10, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
.
From: Wien on behalf of shamik
chakrabarti
Sent: Thursday, January 20, 2022 12:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Converging full hybrid calculation
Dear Prof. Tran,
With alpha=0.05 we are getting maximum convergence up
Actually, it is better to start the calculation with alpha=0.05 just after a
PBE calculation:
1) PBE calculation
2) save_lapw PBE
3) init_hf_lapw (choose alpha=0.05 in case.inhf)
4) run_lapw -hf ...
From: Wien on behalf of shamik
chakrabarti
Sent:
If you search for "half-metal" and "mbj" with google, a certain number of
papers will be listed.
From: Wien on behalf of shamik
chakrabarti
Sent: Friday, January 14, 2022 12:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Is MBJ applicable
of shamik
chakrabarti
Sent: Wednesday, January 12, 2022 9:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Oscillating convergence
Dear Prof. Blaha & Prof. Tran,
I have started Full HYbrid with
alpha = 0.05 from scratch ( I have rest
Do first a GGA PBE calculation, save it, and then the HSE calculation with
alpha=0.05 and with the default case.inm (MSR1).
From: Wien on behalf of shamik
chakrabarti
Sent: Wednesday, January 12, 2022 9:19 AM
To: A Mailing list for WIEN2k users
For some very brief explanations:
https://en.wikipedia.org/wiki/Term_symbol
https://pubs.acs.org/doi/abs/10.1021/ed075p1339
From: Wien on behalf of Fecher,
Gerhard
Sent: Saturday, January 1, 2022 5:20 PM
To: A Mailing list for WIEN2k users
Subject: Re:
y?) be due to the different
used broadenings.
From: Wien on behalf of shamik
chakrabarti
Sent: Monday, November 29, 2021 6:47 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Continuing confusion in dos...
Dear Dr. Tran,
I have applied
The DOS will be ok.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, November 28, 2021 2:39 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Continuing confusion in dos...
Dear Dr. Tran,
I have another confusion
Subject: Re: [Wien] Continuing confusion in dos...
How to use this script? should I copy this script in some folder (which
folder?) in the parent directory of wien2k & recompile...I am using wien2k 19.1
On Sun, 28 Nov 2021 at 15:43, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, November 28, 2021 10:57 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Continuing confusion in dos...
Dear Dr. Tran,
I have tried with the command
ing forward to your response.
>
> with regards,
>
>
> Am 27.11.2021 um 14:08 schrieb shamik chakrabarti:
> > Yes, the gap 2.875 eV is the value found from SCF. I have tried with
> > broadening 0.001 & also with 0.000...however, it shows no
> impr
Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if the Fermi
energy
is not placed correctly on the DOS, because the gap between the valence and
conduction band seems to be close to 2.875 eV.
Could it be due to the broadening in case.int? Try to execute tetra with a
reduced (or
Yes. It is written in Sec. 4.5.9 of the user's guide.
From: Wien on behalf of shamik
chakrabarti
Sent: Friday, November 26, 2021 4:14 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Simulation of DOS for a calculation with -hf
Dear Wien2k users,
] Basic question regarding mixing parameter & force
optimization
On Wed, Oct 6, 2021, 2:20 AM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
0.01 should in principle leads to slower convergence, except of course if 0.2
is too large and does not allow for convergence at a
0.01 should in principle leads to slower convergence, except of course if 0.2
is too large and does not allow for convergence at all.
If the convergence can be achieved properly with 0.2 and 0.01, then the results
should be identical.
From: Wien on
To be sure that the files related to the k-mesh are ok, generate them again
with the
command "run_kgenhf_lapw". Choose 1 k-point to make the test calculation faster.
The files case.klist_ibz and case.klist_fbz should be the same and list only
one-k -point.
Importantly, execute "save_lapw" and
39b652399e in ???
#8 0x5639b652c889 in ???
#9 0x5639b64d304e in ???
#10 0x1528621b909a in ???
#11 0x5639b64d30d9 in ???
#12 0x in ???
> stop error
On Thu, 30 Sept 2021 at 19:59, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
The standard output (e.
"Error in LAPW2" . should I send case.inhf
On Thu, 30 Sept 2021 at 19:44, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
It is better to show the standard output and what is written in the non-empty
error files if any.
From: Wien
is mail. I am using 1k point
initially for testing.
Looking forward to your advice.
with regards,.
On Thu, 30 Sept 2021 at 16:43, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
And the manual says: use "AT LEAST" nband+1; but the recommendation is
for sure to use
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
Dear Prof. Tran,
I am describing the steps to run HSE06 below. Please correct me
if I am wrong.
(1) Run a spin-polarized SCF with GGA.
(2) Save_lapw
(3) init_hf_lapw
(4) edit case.inhf to put the no. of bands
.
From: Tran, Fabien
Sent: Wednesday, September 29, 2021 3:10 PM
To: Tran, Fabien
Subject: [Wien] Query about HSE06
Dear Wien2k users,
I want to use HSE06 for an oxide material. From
the mailing list, I have come to know that HSE06 can
As far as I know, regenerate klist_band with xcrysden is the only way.
From: Wien on behalf of Wahid Kamal
Sent: Sunday, September 26, 2021 7:20 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Increase points in klist_band
Dear Wien2k users,
is
Both ways should in principle lead to exactly the same results, except maybe
for systems like FeO with multiple low energy local minima.
May?be the first way would in total require less iterations, since only one mBJ
calculation is needed (mBJ converges faster than PBE).
Your list of partial DOSs is too large (>51). You probably don't need to plot
s,p,d,f for all atoms.?
From: Wien on behalf of Peeyush Kumar
Kamlesh
Sent: Tuesday, September 7, 2021 12:18 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at;
Dear WIEN2k users,
In WIEN2k_21 there is a severe bug when MGGA functionals from Libxc are used
(this is a bug in
WIEN2k and not in Libxc).
The self-consistent implementation of MGGA functionals is not yet available in
WIEN2k, therefore
a GGA is used for the potential. The problem is that when
calculation
Dear Prof. Tran,
I have found the discrepancy in bandstructure plot (batchband.png) when it is
plotted in batch mode. There is a sharp peak along X to S, which seems to
overlap with the previous levels. But I could see there is no overlap (which I
expect) after analyzing and plotting
Hi,
For which reason does your band structure look odd? Did you know in advance how
it would look like? Is it metallic, while you expected a band gap??
From: Wien on behalf of Anupriya
Nyayban
Sent: Friday, July 16, 2021 1:16 PM
To:
Hi,
By visualizing the struct file (with xcrysden or vesta) you can figure out if
the structure is the one that you wanted.
From: Wien on behalf of Anupriya
Nyayban
Sent: Wednesday, June 23, 2021 9:48 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien]
Hi,
NE in case.in2(c) does not include the core electrons. In case.inc or case.scf
you can see what are the core electrons.?
From: Wien on behalf of BUSHRA SABIR
Sent: Monday, June 21, 2021 8:11 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem
t properly?
Thanks again,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 22:44:10
Objet: Re: [Wien] Correlation energy in DFT+U
Hi,
Your value (U/2)Tr[n_(m,sigma)(1-n_(m,sigma)] = 0.0546 Ry for sig
Eldau and Edc are printed in case.outputorbup/dn. Edc is the same for
both spins because it is the sum of both spins.
From: Wien on behalf of Tran, Fabien
Sent: Friday, June 11, 2021 7:49 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien
to the reported E_corr =
2.71166 Ry. Is what I am saying correct or I missed something?
Best regards,
Lorenzo
- Mail original -
De: "Tran, Fabien"
À: "A Mailing list for WIEN2k users"
Envoyé: Vendredi 11 Juin 2021 13:45:06
Objet: Re: [Wien] Correlation energy in DFT+U
Hi,
Hi,
In this paper
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.60.10763
there is Eq. (24), which should correspond to
Ecorr = Eldau - Edc/2.d0 - trdmv
in the file vldau.f in the directory SRC_orb. If this is right, then the
quantity that you want is
Eldau - Edc/2.d0 =
Hello,
A reasonable value of alpha is between 0 and 0.5. Typically zero or close to
zero for metals and in the range 0.15-0.5 for antiferromagnetic correlated
systems. There are a certain number of papers in the literature about alpha. Is
there a particular reason why you want to use LDA-Fock
Dear WIEN2k users,
For those who are interested in calculations with the GLLB-SC potential,
note that there is an error in the 2021 version of the user's guide:
it is the file case.inm_vresp (and not case.inm_tau) that has to be created:
cp $WIENROOT/SRC_templates/template.inm_vresp
[Wien] How to select the appropriate nband in hybrid functionals
calculations
Dear Prof. Tran and Prof. Abo,
Thank you very much for your kindly reply.
The 4*4*1 supercell (including 64 atoms) I want to calculate is really large.
When I set the h-BN monolayer 3*3*1 supercell including 36 atoms,
?Since your system is quite big, maybe the calculation crashed because of not
enough RAM (hybrid calculations require more RAM than GGA).
Questions: Have you tried to run you calculations several times? How many
cores/nodes are you using? Which kind of parallelization did you use (MPI or
Hello,
There is probably an error message also in output.log. What is it?
From: Wien on behalf of Yifan Ding
Sent: Friday, May 14, 2021 5:31 PM
To: wien
Subject: [Wien] How to select the appropriate nband in hybrid functionals
calculations
Dear Wien2k
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] does dftd3 not work with mBJ
Thank you Sir for a detailed explanation.
First goal is to optimize the geometry and then band gap.
I got your point.
Thank you very much
Fatima
On Sat, Dec 26, 2020, 00:56 Tran, Fabien
mailto:fabien.t...@tuwien.ac.at
Hello,
When mBJ is specified with XC_MBJ in case.in0, the total energy is calculated
with LDA (grep for :POT in case.scf). There exist no dftd3 parameters for LDA.
You have to specify another functional (e.g., PBE) for the energy in case.in0:
EX_PBE EC_PBE VX_MBJ VC_LDA
Besides, I see no
?Hi,
None of these two SIC methods? is implemented in WIEN2k, and neither for core
nor valence electrons.
For the core electrons, there is currently no other methods besides LDA, GGA
and mBJ.
For which purpose do you need SIC for core electrons?
From: Wien
The probably simplest solution is to ask the system administrator to install bc
on all nodes:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17679.html
From: Wien on behalf of Dr. K. C.
Bhamu
Sent: Sunday, November 15, 2020 8:07 AM
To: A Mailing list for WIEN2k users
In nn.f there is twice
dstmax=max(20.d0??, ...
Replacing 20.d0 by something larger should help.
From: Wien on behalf of Parker, David
S.
Sent: Wednesday, November 11, 2020 8:57 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [EXTERNAL] Re: nn
criteria in scf file?
On Wed, 2020-11-04 at 07:30 +, Tran, Fabien wrote:
> Is the grep of :ENE, :DIS and :FOR not useful enough?
Right, this is what one would expect, but just to be 100% certain, the
scf is stopped when the change between :ENE, :DIS and (maximum change?)
in :FOR in the last ?
Is the grep of :ENE, :DIS and :FOR not useful enough?
From: Wien on behalf of Pavel
Ondračka
Sent: Wednesday, November 4, 2020 7:58 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] convergence criteria in scf file?
Dear Wien2k mailing list,
I'm
A few papers about the accuracy of PBE, mBJ, etc. for the electronic structure:
https://aip.scitation.org/doi/10.1063/1.5118863
https://pubs.acs.org/doi/10.1021/acs.jctc.9b00322
https://www.nature.com/articles/s41524-020-00360-0
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.115104
For a particular system:
By comparing the DFT result to the one obtained with an accurate method (e.g.,
experiment, BSE, GW, hybrid) if available.
If no exp/BSE/GW/hybrid result is available, search for information in the
literature about the accuracy of the DFT method for systems similar to
I made a mistake. This should be: The vacuum level (related to the work
function) has been discussed ...
From: Wien on behalf of Tran, Fabien
Sent: Friday, October 16, 2020 5:32 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Regarding
Hi,
No. The Fermi energy printed in case.scf (:FER) is the energy of the highest
occupied orbital. The Fermi level (related to the work function) has been
discussed here:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09454.html
sorry sir, if I could not make it clear to you.
Yes, on MP it is in bulk form.
On Thu, Oct 15, 2020 at 12:13 PM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Your explanations are still confusing. What is available on the MP website? The
structure of the bulk or mon
Fatima
On Thu, Oct 15, 2020 at 12:48 AM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
>From your email it is not clear if there is or not a corresponding bulk solid.
>But it seems that you found one from the MP website? If yes, then do the mBJ
>calculation on this structure
>From your email it is not clear if there is or not a corresponding bulk solid.
>But it seems that you found one from the MP website? If yes, then do the mBJ
>calculation on this structure (maybe it does not really matter to optimize the
>structure or not) and use the file case.grr for the
: [Wien] LAPW1 error
I have tried many times in new directories. Most probably i have to install
scalapack/lapack and recompile wien2k again.
On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien,
mailto:fabien.t...@tuwien.ac.at>> wrote:
As I said, it works for me. Using your first struct file and exe
. I ran other structures and it works
fine.
On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, wrote:
More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?
One remark:
This second structure
structure of FeNi ( case.struct and case.in1 files are
attached), mentioned in the paper 10.1103/PhysRevB.90.014402
On Sun, 4 Oct 2020 at 18:13, Tran, Fabien wrote:
Hi,
I can not reproduce this error, at least not with default parameters and PBE
functional.
You need to provide more information
Hi,
I can not reproduce this error, at least not with default parameters and PBE
functional.
You need to provide more information like the functional, spin-polarized or
non-spin-polarized,
the command that you executed, etc.
Besides, are you sure that your structure is correct? It corresponds
You need both -orb and -so:
runsp_lapw -p -ec 0.0001 -orb -so -i 99
Don't forget to execute init_so_lapw before runsp_lapw in order to generate
case.inso.
From: Wien on behalf of tarek
Sent: Sunday, September 6, 2020 6:25 PM
To: A Mailing list for
Hi,
For Pb-based perovskites, you should use the parameterization of Jishi et al.
(https://pubs.acs.org/doi/10.1021/jp5050145) and include SO coupling.
Jishi's parameterization corresponds to "parameterization 4" in init_mbj_lapw.
What is the size of the disagreement for Sn-based perovskites?
Hi,
Try to make the transition from WC to mBJ smoother by using PRATT in case.inm
with a small mixing factor like 0.10. Use also 0.10 in case.inm_vresp. Start
the mBJ calculation with the files case.clmsum, case.vrespsum and case.r2v from
WC. Supposing that it works, the SCF convergence will
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sat, Aug 15, 2020, 08:38 Tran, Fabien wrote:
That's difficult since it may depend on the system, RMT, property, and
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