That's difficult since it may depend on the system, RMT, property, and required
accuracy, but roughly (concerning the parameters in case.inhf):
-For geometry: none of the parameters really need to be increased compared to
default. In particular, nband can be set to minimum required (number of
fr<mailto:pascal.bou...@univ-amu.fr>
Le 15 août 2020 à 11:40, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> a écrit :
Hi,
For calculations on small cells with many k-points it is more preferable (for
speediness) to use k-point paralllelization instead of MPI parallelizatio
Hi,
For calculations on small cells with many k-points it is more preferable (for
speediness) to use k-point paralllelization instead of MPI parallelization.
And, as mentioned by PB, MPI applied to small matrices may not work.
Of course, if the number of cores that you have at disposal is large
k I should replace XC_PBE by XC_SCAN after the first run
with case.inm_vresp & not during the first run with case.inm_vresp
On Mon, Aug 10, 2020, 14:06 Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Yes but with "replace XC_PBE for XC_SCAN".
Yes but with "replace XC_PBE for XC_SCAN".
From: Wien on behalf of shamik
chakrabarti
Sent: Monday, August 10, 2020 10:18 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Query about SCAN+rVV10
Dear Wien2k users,
I have follow
du.ng<mailto:cmi.ok...@unn.edu.ng>
On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
The error message indicates that there is a problem with your input file
?abc.inkram?. Show us this file.
From: Wien
ersity of Nigeria,
Nsukka, Enugu State,
Nigeria
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng<mailto:cmi.ok...@unn.edu.ng>
On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Hi,
What is the error message (either on the scree
Hi,
What is the error message (either on the screen or in kram.error)??
From: Wien on behalf of Chukwuemeka
Okoye
Sent: Sunday, August 9, 2020 10:59 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Calculating x kram with intra-band contribution
Dear
Hi,
What is the error message (either on the screen or in kram.error)??
From: Wien on behalf of Chukwuemeka
Okoye
Sent: Sunday, August 9, 2020 1:25 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Calculating x kram with intra-band contribution
Dear all
Hi,
?Because of the large size of such molecules, it may be difficult or even
impossible. Even more if this is in vacuum. This also depends on the computer
power that you have at disposal. How many atoms does contain your molecule?
From: Wien on behalf of AJA
Hi,
It is implemented and will be available in the next release of WIEN2k
(hopefully soon).
F. Tran
From: Wien on behalf of Subrata Jana
Sent: Wednesday, July 29, 2020 1:45 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LMBJ potential
Dear Wien2k
You need to construct a super cell which contains several Mn atoms (at least
one for each orientation of the magnetic moment).
Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the
original cell after init_lapw.
See for instance discussion here
https://www.mail-archive.com/w
TB-mBJ 0.13 eV) and your results (0.07 and 0.15 eV, respectively).
Best regards
Oleg
From: Wien on behalf of Tran, Fabien
Sent: Friday, July 17, 2020 16:55
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] mBJ calculation for semimetallic system
aster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster
From: Wien on behalf of Tran, Fabien
Sent: Thursday, July 16, 2020 03:36
To: A Ma
for systems which are similar to the ones you want to study.
F. Tran
From: Wien on behalf of Aaron Jung
Sent: Thursday, July 16, 2020 8:15 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] mBJ calculation for semimetallic system
Dear users and developers,
Hello,
I performed the mBJ
The values of these moments are absolutely negligible and, I guess, go to zero
if you would converge the SCF iterations with tighter criteria.
Some reading about magnetism:
http://www.irm.umn.edu/hg2m/hg2m_b/hg2m_b.html
From: Wien on behalf of Peeyush Kumar
Kamlesh
Sent: Tuesday, July 14, 202
Hi,
If the system spontaneously became ferrimagnetic, then most likely it means
that it is more stable (i.e., a more negative total energy) than
ferromagnetism. There is no reason to redo the ferrimagnetic calculation, since
you have it already.
From: Wien on
ith `x lapw2 -qtl -so -hf`. What does
this mean for the preceding calculation? How do I check which k-meshes were
actually in use?
Best regards,
Johannes Falke
-Ursprüngliche Nachricht-
Von: Wien Im Auftrag von Tran, Fabien
Gesendet: Dienstag, 30. Juni 2020 21:23
An: A Mailing list for
ut. Hope that clears what I meant. Retrying with 8x8x8 it is obvious
that no shift can be entered, but for a higher k-count the program stops there
for a number of seconds.
Johannes
-Ursprüngliche Nachricht-
Von: Wien Im Auftrag von Tran, Fabien
Gesendet: Dienstag, 30. Juni 2020 18:09
Regarding the DOS, section "TETRA (density of states)" in the manual gives some
information about the method.
Don't forget to add "-hf -so" after "x lapw2" and "x tetra" for a HF-SO
calculation.
The script run_kgenhf_lapw executes "x kgen". "x kgen" prints on the screen the
message
"Specify 3 m
Compile time errors (if any) were:
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
...
On 6/13/2020 3:23 PM, Tran, Fabien wrote:
I think that it is enough to replace all "_f03_" by "_f90_" in libxc.F and
Indeed, compiling Libxc-5.0.0 may be difficult or impossible. For instance,
with openSUSE,
it is only with the most recent openSUSE version that I could compile (with
ifort) Libxc-5.0.0.
By the way, have you executed
autoreconf -i
before
./configure FC=ifort --prefix=$LIBXCDIR
Concerning lapw0:
I think that it is enough to replace all "_f03_" by "_f90_" in libxc.F and
inputpars.F of SRC_lapw0.?
From: Wien on behalf of Gavin Abo
Sent: Saturday, June 13, 2020 11:02 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] libxc 5.0.0
The libxc website [
But, :VOL in case.scf is for the primitive unit cell, while a, b and c in
case.struct are for the conventional unit cell.
From: Wien on behalf of Laurence
Marks
Sent: Friday, June 12, 2020 2:05 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume
behalf of Tran, Fabien
Sent: Thursday, June 11, 2020 1:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working previously)
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06444.html
[mail-archive.com]
From: Wien on
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06444.html?
From: Wien on behalf of Johnathon
Street
Sent: Thursday, June 11, 2020 10:45 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] New Issue with SCF cycle WIEN2k19.2 (was working prev
lapw7 may be helpful (?) but it works only with LAPW basis set (not with
APW+lo).
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, June 11, 2020 10:06 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Properties of wave functions
Dear all,
Slides 29-30:
http://www.wien2k.at/events/ws2019/Tran_xc.pdf
From: Wien on behalf of shamik
chakrabarti
Sent: Thursday, June 4, 2020 6:17 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Adding U value to s orbital
Dear Wien2k users,
With your modified cif file, I obtain at the end of init_lapw a struct file
which has two atoms per cell. Since there is no atoms at the corners, it is
visually not 100% clear that it is the correct beta-Sn, but I guess it is (?).
I am wondering where the problem with original cif file comes fro
Perhaps a conversion problem. Yes I have used the following
cif file and cif2struct works for me!
Regards
Xavier
Le 04/06/2020 à 09:10, Tran, Fabien a écrit :
Dear Xavier,
I read your email from yesterday, but I thought that his struct file was
correct, because I got the same struct file from thi
00
13
-1 0 0 0.
0 1 0 0.
0 0 1 0.
14
0-1 0 0.7500
-1 0 0 0.2500
0 0 1 0.7500
15
0 1 0 0.7500
1 0 0 0.7500
0 0 1 0.2500
16
Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
Using a RKmax above 7 should not lead to co
ove to c/a variation with constant volume
for tetragonal lattice
On Thu, 4 Jun 2020 at 01:08, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Using a RKmax above 7 should not lead to completely wrong results. One
important point is how the lattice constants a and c were varied. In a
Your struct file is wrong. It corresponds to HfO and not HfO2. This cif file
http://rruff.geo.arizona.edu/AMS/download.php?id=17372.cif&down=cif
?should be your structure. Use the command cif2struct to generate struct file.
From: Wien on behalf of Arvind Kumar
for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,
I have used both plain GGA & nlvdw independently & in both
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do
you think moving to larger Rmt*Kmax m
At first sight you struct file seems ok, but this is difficult to help you
without more details. For instance: Which functional have you used? Are you
keeping the c/a ratio fixed? Have you looked into the literature:
https://aip.scitation.org/doi/abs/10.1063/1.4948434
_
Hi,
?What is the problem? Is the resulting struct file not the one you expected?
How did you generate the struct file (e.g., from cif file)?
From: Wien on behalf of Arvind Kumar
Sent: Wednesday, June 3, 2020 12:52 PM
To: wien@zeus.theochem.tuwien.ac.at
Subj
In principle, case.clmcor should not be empty, even when there is not core
states like in H, He, or Li atoms.
Have you not executed run_lapw instead of runsp_lapw (in a directory, one
should never mix calculations
with run_lapw and runsp_lapw)?
From: Wien
ze the geometry with
mBJ. Thus these mBJ in the table can be viewed as pertubation of the LDA ones,
which are not self-consistent. Is it the idea?
Le 13/05/2020 à 08:50, Tran, Fabien a écrit :
Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they are
incorrect as Xavier wro
Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they are
incorrect as Xavier wrote. By default, the LDA energy is used with mBJLDA
potential. So, these results in Table I correspond to the LDA functional
evaluated with the mBJLDA orbitals. In some sense they are interesting sin
If the suggestion of P. Blaha does not help, remove "doit= .true." and rewrite
it manually. Maybe there is some hidden character which perturbs the line.
From: Wien on behalf of Peter Blaha
Sent: Saturday, May 9, 2020 8:57 AM
To: wien@zeus.theochem.tuwi
ucture(F-43m)
--
Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria,
Nsukka, Enugu State,
Nigeria
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng<mailto:cmi.ok...@unn.edu.ng>
On Wed, May 6, 2020 at 5:09 PM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at&g
geria,
Nsukka, Enugu State,
Nigeria
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng<mailto:cmi.ok...@unn.edu.ng>
On Wed, May 6, 2020 at 5:09 PM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Hi,
What are differences for B0 and the geometry?
__
Hi,
What are differences for B0 and the geometry?
From: Wien on behalf of Chukwuemeka
Okoye
Sent: Wednesday, May 6, 2020 5:52 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Use of -in1new switch
Dear All,
I noticed significant disparity in the outcome
Hello,
There was a recent question about that:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-May/030634.html
Relevant for you is this:
In order to generate case.sigma with selected (semicore/valence) orbitals,
you need to replace N by P in case.inst (not in case.inst_sigma) next to
the se
N by P in case.inst.
From: Wien on behalf of Ding Peng
Sent: Monday, May 4, 2020 2:46 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about difference electron density map
Dear Dr Fabien Tran,
Thank you very much for your feedback. This is very
Wien on behalf of Ding Peng
Sent: Monday, May 4, 2020 12:45 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about difference electron density map
Dear Dr Fabien Tran,
I had tried your suggestions and it indeed has worked. The difference charge
density map looks reasonab
2, 2020 6:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about difference electron density map
Dear Dr Fabien Tran,
Thanks for your reply. Very clear explanation as it is always.
I got another question about the difference charge density calculation.
For magnetic
ms to be a prediction
of what it means.
From: Wien on behalf of Ding Peng
Sent: Saturday, May 2, 2020 5:23 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about difference electron density map
Dear Dr Fabien Tran,
Thanks for your reply. Actually, I set the Emin as -0.2 Ry, whi
>From your output2, we can see that you discarded the states that are below
>-0.3 Ry
(the occupancy in the last column is zero for them) to calculate the electron
density.
You have to check that the number of remaining electrons used to calculate the
valence electron density is the same as the
buted to specific atoms and can stem from all
> delocalized wave functions (Ti-4s, Co-4s, Sb-5p - see Table I abould
> "localized 3d" and delocalized sp electrons).
>
> Am 02.05.2020 um 07:45 schrieb Ding Peng:
>> Dear Wien2k experts,
>> I'm reading the late
my problem.
Best regards
Hongwei
On Thu, Apr 30, 2020 at 3:33 AM Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Hi,
First question: which exchange-correlation functional have you used?
?F. Tran
From: Wien
mailto:wie
Hi,
First question: which exchange-correlation functional have you used?
?F. Tran
From: Wien on behalf of Hongwei Wang
Sent: Thursday, April 30, 2020 10:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] seek assistant for solving a problem in optical
-orb means that lapw1 (when SO is not activated) or lapwso (when SO is
activated) has to read the U-potential? in case.vorbup/dn and add it to the
Hamiltonian.
-so (after run_lapw) means that lapwso has to be called in the workflow. There
is no option -so for lapw1. This is run_lapw which calls
One correction: there is no -band option for lapwso (no klist file is read by
lapwso):
x lapw1 -up -band
x lapw1 -dn -band
x lapwso -up -orb
x spaghetti -up -so
I overlooked the problem of missing case.in1c. Maybe it is due because you did
not accept the new struct file?
If this does not help,
Hi,
When SO is activated, this is lapwso (and not lapw1) which adds the U-potential
to the Hamiltonian matrix (have a look at the file :log). So, for band
structure it should be:
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -up -orb?
From: Wien on behalf of
then TB-mbj as a perturbation latter.
with regards,
On Thu, 23 Apr 2020 at 15:19, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Either you k-mesh during SCF was very coarse or you made a mistake during in
the procedure to make DOS.
You have to provide more details: which functio
chakrabarti
Sent: Thursday, April 23, 2020 11:35 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Why the GAP appeared in DOS plot is lower than the GAP
obtained during "Analysis"
Dear Dr. Tran,
The gap appeared is 4.606 eV in the "Analysis" while the
The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than the
one used during the SCF calculation) is used for generating the DOS, then there
may be a difference. Typically, one should increase the k-mesh for DOS.
What is the difference between the gaps in Analysis and DOS in yo
Open the file $WIENROOT/runsp_c_lapw and add "set vresp?" at line 91 (below
"set grid = 0"):
set grid = 0
set vresp
From: Wien on behalf of Luc Fruchter
Sent: Monday, April 20, 2020 2:03 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] "vresp: Undefine
: Re: [Wien] Spin densities in up and down cases
Dear Sir, I want to calculate spin contamination from wien2k as suggested in
the paper "The Journal of Chemical Physics 126, 214104 (2007).
Thanks,
On Sat, Apr 18, 2020, 20:08 Tran, Fabien wrote:
If this is rho_up-rho_down that you
interstitial region
From: Wien on behalf of pachineela
rambabu
Sent: Saturday, April 18, 2020 3:21 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Spin densities in up and down cases
Dear Tran, thank you very much for the reply. I want to find the spin
The files case.clmup and case.clmdn ?contain the up and down electron densities.
But without knowing what you want to do, we can not help you more.
From: Wien on behalf of pachineela
rambabu
Sent: Saturday, April 18, 2020 3:02 PM
To: A Mailing list for WIEN2k
r hybrid (HYBR ) is to be applied inside LAPW spheres
> and is different from I know
>
> What about these 2 equations in the joined picture:
>
>
>
>
>
> On Fri, 10 Apr 2020 at 15:25, Tran, Fabien
> mailto:fabien.t...@tuwien.ac.at>
> <mailto
On Fri, 10 Apr 2020 at 14:05, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Hi,
The meaning of hybrid is always for hyb?ridization between the Hartree-Fock and
DFT exchanges. I don't think that hybrid has been used for hybridization
between exchange and correlation. At least not
Hi,
The meaning of hybrid is always for hyb?ridization between the Hartree-Fock and
DFT exchanges. I don't think that hybrid has been used for hybridization
between exchange and correlation. At least not in the WIEN2k user's guide.
FT
From: Wien on behalf of
Hi,
I am not sure, but this kind of crash can occur when the basis set is too large
and leads to linear dependency. What is the smallest RMT in your cell and what
RMT*KMAX did you choose in case.in1? ?
Comment: The position of atoms should not matter at all. In addition, you can
not change p
You can learn the procedure by looking at the NiO exercice which starts on page
17:
http://susi.theochem.tuwien.ac.at/events/ws2019/Exercises_19-tot.pdf
From: Wien on behalf of Riane Rabah
Sent: Sunday, March 29, 2020 2:26 PM
To: wien@zeus.theochem.tuwien.ac.
ubject: Re: [Wien] K-gen failed with segmentation fault
Dear Dr. Tran,
I have given 4200 as the total K-points as input. I have no
idea what is this "1" is all about. However, I was able to overcome this error
by keeping 0% Rmt reduction during initialization.
with re
I can not reproduce this error, but anyway to what does " 4200 1 " correspond?
What is the "1"?
From: Wien on behalf of shamik
chakrabarti
Sent: Monday, March 23, 2020 6:55 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] K-gen failed with segmentation
th regards,
On Tue, 10 Mar 2020 at 14:51, shamik chakrabarti
mailto:shamik15041...@gmail.com>> wrote:
Dear Prof. Tran,
a^2 c Sin 60 is the volume of the rhombohedral cell having
lattice parameter a=b & c. I have used the same formula for hexagonal SnS2 and
got very g
WIEN2k does the calculations in the primitive unit cell, whose volume is given
by :VOL in case.scf
Is a^2 c Sin 60 not the volume of the conventional cell?
You can visualize the primitive and conventional cells of case.struct with
xcrysden (press F3 or F4).
Fr
Hi,
It is recommended (but not mandatory) to do first a GGA calculation before
using GGA+U or mBJ. By doing so, the starting electron density for the
GGA+U/mBJ SCF iterations may be better than the one from init_lapw
(lstart/dstart) in order to reduce the number of iterations and/or to reach
...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran,
Fabien
Sent: Wednesday, 4 March 2020 16:35
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do
atoms 5 and 14 have moments with opposite sign?
What is
you again.
Ali
-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran,
Fabien
Sent: Wednesday, 4 March 2020 16:06
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Hi,
>From your previous emails, I understood that
Hi,
>From your previous emails, I understood that you want to do a AFM calculations
>on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting
magnetic phase is not AFM,
but something else (ferromagnetic or ferrimagnetic). There may be two reasons:
1) You started the
Another problem may be due to the k-mesh (but I doubt it is the case): maybe
the k-mesh for band/DOS is too coarse to catch k-points where the bands cross
the Fermi energy.
F. Tran
From: Wien on behalf of delamora
Sent: Monday, March 2, 2020 5:26 PM
To:
, and
with these updates this problem is gone. Note that this will work only if you
are using WIEN2k_19.
F. Tran subroutine calc_vvdw
use four
use param, only : lmmx, lnsmax, pi
use struct, only : br1_rec, br1_rec_inv, br2_rec, br2_rec_inv, &
iatfirst, iz, jri, mult,
M, by simply
considering one Fe spin up and another down. I guess what you commented is for
AFM option. I will cross check it again in manual. Thank you very much.
Ali
Get Outlook for Android<https://aka.ms/ghei36>
From: Wien on behalf of Tran, Fabien
Sen
You mentioned that you are doing AFM calculations, but case.inorb and
case.indmc do not correspond to that. In these files, there should be two lines
(one for Fe (spin-up) and the other for Fe(spin-down)), as well as the
corresponding two lines for the values of U and J. Look at the example of A
https://aip.scitation.org/doi/10.1063/1.4704546
https://pubs.acs.org/doi/10.1021/cr200107z
https://aip.scitation.org/doi/10.1063/1.4869598
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897
https://science.sciencemag.org/content/298/5594/759
https://royalsocietypublishing.org/doi/
on the same structure & there is no problem of RAM in that
case.
On Sun, 16 Feb 2020 at 21:56, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
And if this was really a problem of RAM, then you need to use more computers in
order to have more RA
in nlvdw
Dear Prof. Tran,
Thank you so much for your reply. I got it.
with regards,
On Sun, 16 Feb 2020 at 21:48, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
The RAM of the computer was probably not sufficient and the job got killed. For
such large syste
o run the other modules (lapw0,
lapw1, lapw2) in parallel.
Beside this, I will very soon (probably tomorrow) send to the mailing list
updated Fortran files for the nlvdw module. With these updates, MPI
calculations should be much faster.
F. Tran
From: Wien on b
This seems to be the current status. Probably only Mr. Jiang can give you more
information about GW for metals.
From: Wien on behalf of Siham Malki
Sent: Tuesday, February 11, 2020 3:58 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] GW code
Dear All,
It is attached to my previous email.
From: Wien on behalf of shamik
chakrabarti
Sent: Thursday, February 6, 2020 4:12 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn
Dear Dr. Tran,
Thank you for your
n on behalf of shamik
chakrabarti
Sent: Thursday, February 6, 2020 3:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn
Dear Dr. Tran,
I am sending both the struct file herewith this mail. I have
obtained similar results for both the cases.
The
It is difficult to help you without knowing more detail. Instead of the cif
files, show us the struct files. Which GGA did you use? Is the B-M fitting for
cubic or tetragonal, and with respect to which volume is the percentage volume
change? In this file
https://aip.scitation.org/doi/suppl/10.1
Is there a specific error message (on the screen or in the file lapw0.error)?
From: Wien on behalf of shamik
chakrabarti
Sent: Monday, February 3, 2020 6:35 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] nlvdw for SnS2
Dear Dr. Tran & wien2k u
First thing: It is a very bad idea to combine PBEsol with the NL-vdW kernel
corresponding to type=1 and Zab=-1.887, because the lattice constants will be
probably clearly too short. Only the NL-vdW kernel rVV10s (see Sec. 4.5.14 of
the WIEN2k UG) should be combined with PBEsol, but I still would
Libxc (https://www.tddft.org/programs/libxc/??) is an external program that has
to be installed before compiling lapw0. More informations are given in the
WIEN2k user's guide.
From: Wien on behalf of shamik
chakrabarti
Sent: Sunday, February 2, 2020 8:52 AM
The band ranges are given in case.scf (search for :BAN). The third column is
the occupancy.
From: Wien on behalf of Wahid Kamal
Sent: Friday, January 31, 2020 3:05 PM
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] HUMO LUMO
Dear wien2k users;
how to fin
In principle they should agree. Is this block of the density matrix really
corresponding to atom 1 and the corresponding spin?
From: Wien on behalf of ???
Sent: Thursday, January 30, 2020 11:23 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] something a
Maybe you already know our paper (see appendix):
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.155106
From: Wien on behalf of Peter Blaha
Sent: Wednesday, January 29, 2020 6:13 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Ce do
The problem may also be due that the calculation tries to escape from a local
minimum (in the electronic configurations space) but cannot, or switches
between two electronic configurations.
Maybe it can help to do a calculation with -orbc (the case.vorbup/dn files are
kept fixed):
1) copy the
Hi,
A summary can be found here:
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
FT
From: Wien on behalf of ???
<2236673...@qq.com>
Sent: Monday, January 27, 2020 6:04 PM
To: Wien; Wien
Subject: [Wien] Is calculating the c
g list for WIEN2k users
Subject: Re: [Wien] mBJ with DFT-D3
how to do optimize internal parameters, with DFT-D3 ??
thanks in advance
Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien
a écrit :
In principle yes, provided you use a proper functional for the
exchange-correlation energy (e.g.,
In principle yes, provided you use a proper functional for the
exchange-correlation energy (e.g., PBE). But, I don't think that it is
necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only
for electronic structure, while DFT-D3 is only for geometry. Instead, do first
the
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in Bandstructure with hf
Hi F. Tran sir,
Band gap in scf2hf is 1.51eV while that is 1.47eV (Indirect) and 1.54eV
(direct) from spaghetti.
I did not get any error message. Still I am not
Hi,
Your procedure is correct and if no error message appeared, then the result
should be ok. It could be that the hybrid functional leads to an indirect band
gap.
How different are the band gaps in scf2hf and from spaghetti?
F. Tran
From: Wien on behalf
Did you use the same compilers for libxc?
From: Wien on behalf of Wahid Kamal
Sent: Friday, December 13, 2019 3:52 PM
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] lapw0 compilation give errors
Dear wien2k users and developers
I got these errors when com
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