Please read the UG. This is not a valid question for the mailing list.
Am 11.05.2024 um 10:38 schrieb shamik chakrabarti:
-- Forwarded message -
From: *shamik chakrabarti*
Date: Thu, 9 May 2024 at 19:50
Subject: Re: unit of eval in case.in2
To: A Mailing list for WIEN2k users
-- Forwarded message -
From: shamik chakrabarti
Date: Thu, 9 May 2024 at 19:50
Subject: Re: unit of eval in case.in2
To: A Mailing list for WIEN2k users
Is it that we have to use either 0 or 0.0018 for room temperature
broadening?
On Thu, 9 May 2024, 17:40 shamik chakrabarti,
:22 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 -
ICTP, Kastler Lecture Hall
Warning: This "travellerpoint" service (see below) is NOT an official agency
for the wien2k workshop.
I would not use their service, a
Warning: This "travellerpoint" service (see below) is NOT an official
agency for the wien2k workshop.
I would not use their service, as it may be fake.
Regards
Peter Blaha
Weitergeleitete Nachricht
Betreff: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 -
ICTP,
Most likely, irrep did not work properly. It could be it is a
non-symmorphic space group (which is not implemented for k-points on the
BZ-surface), or the case.irrep file is from a previous calculation,
Look into case.irrep to find if there are some NAN values instead of
numbers.
-- Forwarded message -
From: karina Khan
Date: Thu, 22 Jun, 2023, 11:32 AM
Subject: x spaghetti error
To:
Dear wien2k community,
I try to calculate band structure with mBJ model installed in wien2K
21.1 for 9 atoms
when I execute x_spaghetti appear this error:
At line 232 of
Your mail is too big. Here an excerpt and some reply:
How did you modify optimize.job ? What is your run_lapw line ?
Probably here is the error. You said:
I calculated the stress tensor (-pres 0.1) ...
-pres 0.1 is not a valid option for run_lapw. It should be -str 0.1
Did you read the
Dear Wien2k users,
I may have solve the problem by creating klist_band
using Xcrysden. It is running now.
-- Forwarded message -
From: shamik chakrabarti
Date: Fri, 17 Feb 2023 at 14:01
Subject: Confusion regarding band structure calculation with hf
To: A
I do not have the full info and might have missed a few things, but:
Definitely there are a few bugs related to "qtl" in wien2k_21.
One is related to the qtl.def file, which is produced by the x_lapw script.
Please edit $WIENROOT/x_lapw.
Goto "case qtl:" and edit or replace the whole
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
-- Forwarded message -
From: Laurence
Dear wien2k users,
Recently I got a request for a survey of DFT codes and was also asked to
forward it to the WIEN2k community.
Please see below.
Peter Blaha
*--*
*
**What is your experience with simulation codes ?*
*
Over the last decades, the field of computational materials science has
Weitergeleitete Nachricht
Betreff: Ph.D. and postdoc position correlated electron theory
Datum: Tue, 31 May 2022 18:10:56 +0200
Von: Karsten Held
An: h...@ifp.tuwien.ac.at
Dear Colleague,
There are two openings for a Ph.D. student or young postdoc in the field
of strongly
-- Forwarded message -
From: shamik chakrabarti
Date: Fri, 22 Apr 2022 at 15:18
Subject: Ghost band error
To: A Mailing list for WIEN2k users
Dear Wien2k users,
I have tried to optimize an Al doped structure
with GGA. In the second iteration it
Obviously, your case.inorb and indm files are wrong.
You cannot define the same atoms (2 and 3) twice !!!
A proper case.indm looks like:
-12.0 Emin cutoff
2 number of atoms
2 1 2 index of atom, number of l, l
3 1 2 index of atom, number of l, l
0 0
Can you also edit the Makefile (and Makefile.orig) for SRC_aim in WIEN2k
21.1 so that it compiles with gfortran? It may be enough to change the
two instances of lower case .f90 under the .F.o to upper case .F90. I
have not tried compiling with those changes with ifort but those changes
likely
Dear WIEN2k users,
Unfortunately there is a bug in the Makefile for SRC_aim in WIEN2k_21
Please edit the Makefile (and Makefile.orig) and insert:
...
.SUFFIXES: .frc
.SUFFIXES: .F # <--- insert this line
.SUFFIXES: .frc90
...
and replace at the bottom:
.frc90.o:
- Forwarded Message -
*From:* morteza jamal
*To:* wien@zeus.theochem.tuwien.ac.at
*Sent:* Monday, September 6, 2021, 11:37:25 AM GMT+4:30
*Subject:* Some- QUESTIONS- Replies- about-IRelast-Package
Please find here some questions of IRelast-users as well as Replies.
With best,
Morteza
Ok Sir, thank you so much.
On Mon, 9 Aug 2021 at 18:52, Peter Blaha
wrote:
> What do you mean by "can I wait for scf convergence with 4 k-points in a
> new folder
>
> Even in a new folder: NEVER do an init_lapw
> again, but always use the previous saved files.
>
> mkdir new
> cd new
>
What do you mean by "can I wait for scf convergence with 4 k-points in a
new folder
Even in a new folder: NEVER do an init_lapw
again, but always use the previous saved files.
mkdir new
cd new
cp ../relaxed_4k-points.* .
restore relaxed_4k-points
x kgenwith better k-mesh
Dear Prof. P. Blaha,
because there are several calculation files already carried out on my pc, I
have tested both scripts for nm(with & without so), sp( with & without so )
without any problem.
Thank you very much
H.Bouafia
Le lun. 31 mai 2021 à 07:06, Peter Blaha a
écrit :
> I can confirm the
I can confirm the problems with x qtl -p.
Actually, there are several problems:
set sowas missing in qtlpara_lapw, as already found.
As Laurence Marks suspected, the setting of "-1" in qtl.def for some
files with "unknown" presence causes errors (-1 forces a "read-only"
open statement,
This is just to let those that use libxc know that when libxc 5.1.4 is
released in the near future it will have the "make check" bug fixed:
https://gitlab.com/libxc/libxc/-/issues/318#note_565312189
On 4/24/2021 9:19 AM, Gavin wrote:
If it is just the hyb_mgga_x_js18 functional that you see
If it is just the hyb_mgga_x_js18 functional that you see failing in
libxc-5.1.2/testsuite/xc-run_testsuite.log, it probably can be ignored
as long as you are not using the hyb_mgga_x_js18 functional. The
testsuite is also failing for me with libxc-5.1.2 and libxc-5.1.3.
I have submitted a
wrong list (not second list).
The message says:
See testsuite/test-suite.log
Please report to li...@tddft.org
This is the Wien2k list. While there is a small chance someone can help,
you are fundamentally posting to the second list.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to
Hello,
I could not install the libxcx-5.1.2 software correctly for wien2k. I am
getting the error showed below. I could not solve this problem.
I am using mkl library.
Thank you in advance for your help.
I used the command below.
./configure CC=c99 FC=ifort -prefix=/.
make
make check (I am
An eigenstate in the relativistic |j, l, s, m_j> basis can be
expanded in terms of the nonrelativistic |l, s, m_l, m_s> using
Clebsh-Gordan coefficients.
For more information see the following notes:
https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf
Your posting was too big ! Limit the size in future.
Please calculate and plot also the dn spin with lapw2.
The qtl progrem couples the spins according to f5/2 f7/2,
but lapw2 projects out only one spin.
Weitergeleitete Nachricht
Von: reyhaneh ebrahimi
Datum: 30.01.2021,
As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb
and Rb occupation due to disorder.
In a simulation, you cannot have "mixed positions (or high symmetry, but
you must lower the symmetry.
To create such a structure, enter all position as usually, but for the
mixed
Dear experts,
I was trying to generate the structure for Rb6Pb5Cl16. It consists of
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 (4e),
Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space group is
P4/mbm. If I generate this structure with this information I am
No, libxc-5.0.0 is not supported. Search the mailing list !
Here was this question from Gavin Abo and the solution:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030838.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html
The previous version (libxc-4.3.4)
Are you sure that your structure is correct? Most issues like this are
because you are trying something unreasonable, e.g. you have the wrong
symmetry, combination of atoms etc. Have you checked that your structure is
valence neutral -- if not then it will be metallic not semiconducting in
Of course. With TEMP EF is NOT at the VBM but usually in the gap.
With TETRA EF should be at the VBM. In very fewcases it could be at the
CBM due to "rounding" problems.
Check (or send) the "band-ranges" and their occupations printed in case.scf2
Am 23.10.2020 um 19:34 schrieb abderrazek
Yes, I've used TEMP again, same problem.
-- Forwarded message -
من: Peter Blaha
Date: الجمعة، 23 أكتوبر، 2020 17:45
Subject: Re: Fermi level!
To: abderrazek khireddine
Did you use TEMP instead of TETRA ???
PS: Please use the mailing list for questions, not my personal
t;
> > -- Forwarded message -
> > From: *fatima DFT* mailto:fatimad...@gmail.com>>
> > Date: Sat, Oct 17, 2020 at 10:15 PM
> > Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path
> > To: A Mailing list for WIEN2k users > <mailt
schrieb fatima DFT:
-- Forwarded message -
From: *fatima DFT* mailto:fatimad...@gmail.com>>
Date: Sat, Oct 17, 2020 at 10:15 PM
Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path
To: A Mailing list for WIEN2k users <mailto:wien@zeus.theochem.tuwien.ac.at>&
First of all I don't understand your choice of the k-path.
G-X and Y-G
G-T and U-G and G-V
are identical (equivalent) directions and the bandstructures are the
same. Why would one plot this ?
You can use only the unique directions (X-G-Z-R-G_T), but twice as many
points to make
Weitergeleitete Nachricht
Betreff:Postdoc ad mailing list
Datum: Mon, 12 Oct 2020 09:58:21 -0700
Von:Antia S. Botana
An: Peter Blaha
Postdoctoral position in Theoretical Condensed Matter Physics.
The Department of Physics at Arizona State University
You can ignore this.
On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda
wrote:
>
> -- Forwarded message -
> From: Anupriya Nyayban
> Date: Sun, 6 Sep 2020, 19:38
> Subject: Regarding the warning in total energy
> To: Subhasis Panda
>
>
> Dear experts,
>
> I was calculating SCF for
-- Forwarded message -
From: Anupriya Nyayban
Date: Sun, 6 Sep 2020, 19:38
Subject: Regarding the warning in total energy
To: Subhasis Panda
Dear experts,
I was calculating SCF for a perovskite material consisting of 20 atoms.
While RKmax and k values are set to 8 and 300
Weitergeleitete Nachricht
Betreff: Re: Error in running spin-orbit coupling
Datum: Tue, 19 May 2020 09:21:11 +0200
Von: Peter Blaha
An: A Mailing list for WIEN2k users
The error is obviously in case.inso:
The magnetization direction cannot be 0 0 0. This does not specify
Dear P. Blaha
Thank you for your help.
I would like to notice that I can see lines with label :SPI001 only in
the case in which
I don't change the "r-index, (l,s)index" and leave zero values for
them.
Earlier I had used RINDEX=1 LSINDEX=2 and got only :XOP lines in the
case.scfdmup file.
Look into the case.scfdmup file. Last line with label :SPI001 contains
sx,sy,sz.
On 2/25/20 1:49 AM, Artem Tarasov wrote:
Dear P. Blaha
Now I understand that I was wrong about a location of the spin texture
information (sx,sy,sz).
I thought that the ":XOP" line in .outputdm is exactly what I
It is a bit tedious, but of course you can always run
x lapw2 -so -up -all emin emax
x lapwdm -up -so
and set emin emax such that only one eigenvalue is included.
Forwarded Message
Subject: Re: [Wien] Components of spin momentum in crystal coordinate
system
Date: Thu,
Dear Wien2k user,
I have started volume optimization of Na0.5FeSnO4 compound. The struct file
for the same is as follows:
Na0.5FS_VASP_VOPT
P LATTICE,NONEQUIV.ATOMS: 26
MODE OF CALC=RELA unit=bohr
17.844818 5.954747 21.085543 90.00 90.00 90.00
ATOM -1: X=0.22149951
-- Forwarded message -
From: shamik chakrabarti
Date: Sat, 25 Jan 2020 at 14:33
Subject: Ghost band error appeared after adding U to Sn for SnO2
To: A Mailing list for WIEN2k users
Dear Wien2k users,
We have successfully completed the simulation of
Thank you very much Prof. Gavin Abo & Prof. Peter Blaha.
I'll check those references.
Regards
Subhasis
On Sat, 21 Dec 2019, 13:55 Gavin Abo, wrote:
> You might have a look at Eqn (6) in [1]. It looks like that is used as
> the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
>
For ab inito calculations check out eg:
https://doi.org/10.1021/jp508880y
Am 21.12.2019 um 09:25 schrieb Gavin Abo:
You might have a look at Eqn (6) in [1]. It looks like that is used as
the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
simplifies to Eqn (2).
There are
You might have a look at Eqn (6) in [1]. It looks like that is used as
the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1)
simplifies to Eqn (2).
There are three methods to determine band edge positions. Second method
of first principle has large discrepancies between
As far as I can see from a short browse, these methods are not "ab initio".
How would you calculate an "absolute electronegativity" from a DFT
calculation ???
I don't even know what this combined phrase means.
PS: A surface slab calculation shouldn't be too expensive
Am 20.12.2019 um
---
Dear Experts,
I wanted to calculate the absolute band edge energies for RbPbI_3 compound
only (not any interface like RbPbI3 and TiO2 interface) in the orthorhombic
phase. As already suggested, it's a computationally costly work and we
don't have enough computational facility also in our
thanks Dr. Gavin. With wien2k version 19, we could do MPI_parallelization
also at cluster (but without ELPA).
thanking you,
A. kumar
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
-- Forwarded message -
From: Subhasis Panda
Date: Wed, Dec 4, 2019 at 2:31 PM
Subject: Band Edge position
To: A Mailing list for WIEN2k users
Dear experts,
How can I estimate the absolute band edge position (CB/VB) of a
semiconductor using Wien2k?
The attached figure is what
Looking at your structure, you have four oxygens (O 17 to O21) which are
not really bonded to anything. For instance, the closest atoms to O17 are
K4 at 2.87 Angers and O4 at 2.84 Angers. The BVS [1] for these atoms are
too small, 0.2-0.4. I strongly suspect that these are really water
molecules
Thank you Dr. Marks for the comments. Case.struct file is attached.
1) With a largish unit cell like this you only need 1 k-point for optimization
Noted. i will repeat calc. with 1 k-point for optimization.
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the
CIF file, which I
You provide everything except the most relevant file -- case.struct
Comments:
1) With a largish unit cell like this you only need 1 k-point for
optimization
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF
file, which I suspect contained partial occupancies.
3) It appears
Lapw2 error file generated with message "Error in Lapw2" only. Other
*.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
Warnings are present in case.dayfile related to inaccurate EF (appeared 16
times in
It is certainly TETRA.
Your BZ is a 2D BZ. You have only ONE kz value, which means all your
"tetrahedra" are actually triangles and this is a highly degenerate
situation. Even worse is SO coupling, because in a non-spinpolarized
calculation all eigenvalues are "doubled", i.e. even more
ot;). Then it should work.
FT
On Monday 2019-10-21 18:27, Peeyush kumar kamlesh wrote:
Date: Mon, 21 Oct 2019 18:27:28
From: Peeyush kumar kamlesh
Reply-To: A Mailing list for WIEN2k users
To: wien-requ...@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Error in
After running bandstructure I have run following commands in terminal to
prepare a new k-mesh and Get following error
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_fbz case.klist_fbz_old
peeyush@Peeyush-PC:~/WIEN2k/case$ mv case.klist_ibz case.klist_ibz_old
peeyush@Peeyush-PC:~/WIEN2k/case$
...@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Error in Parallel HF
Yes Sir, I did all these three steps quite well.
Regards
Peeyush Kumar Kamlesh
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http
Yes Sir, I did all these three steps quite well.
Regards
Peeyush Kumar Kamlesh
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
Thanks Gavin for the update.
Yes the new version is WIEN2k_19.1 (Release 25/6/2019).
I have applied your patch. Will update the status of the calculations here.
Regards
Bhamu
On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo wrote:
> WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should
WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should not
have the fix for the third bug [3].
If you would like to use my hfpara_lapw.patch for resolving the third
bug [3], make sure you are using the current package dated 25/6/2019
from the download area of the WIEN2k website
6.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
> FT
>
> On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:
>
> >Date: Fri, 9 Aug 2019 08:20:33
> >From: Dr. K. C. Bhamu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.
Subject: Re: [Wien] Fwd: YS-PBE0 with -so
Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
I am getting error with hf(+so) scf.
What I followed is:
1. PBE+SO
2. save_lapw -d
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7
7 5 mesh (detailed
om: Dr. K. C. Bhamu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users
> >Subject: [Wien] Fwd: YS-PBE0 with -so
> >
> >Dear Tran
> >I am performing YS-PBE0 on a scf (with -so) calculation
eply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: [Wien] Fwd: YS-PBE0 with -so
Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
Wien2k_18.1.
I have few queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To
Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
Wien2k_18.1.
I have few queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below
how I did it).
Can we do this
Colleagues,
Could you kindly verify my and my coworker's Jeff Spirko's access to the
Wien2k website?
Thanks ahead,
Kamil Klier
-- Forwarded message -
From: Spirko, Jeffery
Date: Tue, Jun 18, 2019 at 10:20 AM
Subject: Re: [Wien] WIEN2k Version 19.1
To: Kamil Klier
Kamil,
Yes,
This shift cannot be correct. Usually it should be something like 1/2,
1/3, 1/4 or 1/6, 1/8, ... but not 0.47259
If you cannot manage, use the struct file from sgroup, But make sure
that k-meshes are converged.
On 5/3/19 12:01 AM, Anup Shakya wrote:
Dear Prof. Blaha,
As suggested by you I
Dear Prof. Blaha,
As suggested by you I made a supercell of 2x2x2 size and then replaced 4 Pd
atoms by 4 Si atoms and then initialized the structure. (In order to check
for different configurations I will also substitute Pd atoms by Si atoms
randomly and check which configuration gives minimum
Do you think the structure you generated is a "statistical" occupation ???
You need to generate bigger supercells (without a preferred direction as
in your trial structure) and bring some "randomness" into the
occupations. The smallest cell I would accept is a 2x2x2 supercell. And
you can try
Dear All,
I am doing calculations on a material Nd2PdSi3 which is of AlB2 hexagonal
structure (space group P6/mmm) with lattice constants a=b= 4.103 ang and c
= 4.204 ang. The positions of the atoms are as follows: R 1a site 0 0 0 and
Pd and Si statistically distributed on the 2d site 1/3 2/3
Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved.
Thanking you
Indranil
On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo wrote:
> In your .bashrc, check if you have:
>
> XCRYSDEN_TOPDIR=/usr/share/xcrysden
> XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
> export XCRYSDEN_TOPDIR
In your .bashrc, check if you have:
XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR
If not, you might try that. Make sure you kill and restart w2web after
making the change to .bashrc.
If that doesn't work, it may be
yes sir. still the problem is there. No issue sir I can manually see the
structures.
Thanking you
Indranil
On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha
wrote:
> Did you do the killing and restart of w2web ???
>
> Am 29.04.2019 um 14:24 schrieb Indranil mal:
> > By using the command line
Did you do the killing and restart of w2web ???
Am 29.04.2019 um 14:24 schrieb Indranil mal:
By using the command line "xcrysden --wien_struct case.struct" I can see
the structures and the view structure button is also showing in w2web.
But When click on the view structure button "Requires
By using the command line "xcrysden --wien_struct case.struct" I can see
the structures and the view structure button is also showing in w2web. But
When click on the view structure button "Requires X-Windows system ... "
message is coming.
Thanking you
Indranil
On Fri, Apr 26, 2019 at 11:02 AM
change into a directory where you have a case.struct file.
Can you open it using:
xcrysden --wien_struct case.struct
If yes, then xcrysden is properly installed. If you do not see the view
structure button in w2web, you have to kill w2web and restart it again:
ps -ef|grep w2web # this
I have followed your suggestion and it is working except the xcrysden is
not linked, can not view structures.
dps@dps-lab:~$ whereis xcrysden
xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
/home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
I suggest that you first do only the sequential installation.
For this (and for your hardware) you don't need mpi, scalapack or elpa.
Change into SRC_lapw0 and inspect the compile.msg file in more detail.
You may see more informative messages then what you posted.
You can also recompile
I am using a PC with intel i7 32GB RAM and 2TB HDD with UBUNTU 18.04 LTS. I
have installed OpenBLAS-0.2.20 and using GNU FORTRAN and c compiler and my
settings for compiler/Linker , Libraries are as followed
Current settings:
O Compiler options:-ffree-form -O2 -ffree-line-length-none
thanks Dr. Pavel,
I have installed "openblas" package, changed R_lib path to "-lopenblas".
Also utilizing K-poing parallelization. I didn't use "-ftree vectorize "
option as i do not know how to do it. Overall satisfied with the system's
performance. Thanks for the support.
Regards,
A. Kumar
Thanks for sharing the thread.
thanks ,
Ashwani Kumar
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SEARCH the MAILING-LIST at:
FYI, the mailing list archive is like a huge FAQ list. The case.struct
always having units of bohr is one of them:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10999.html
On 11/15/2018 1:56 PM, Ashwani Kumar wrote:
Finally got the correct EFG (3.7443 x 10^21 V/m2 against
Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.74938 x 10^21
V/m2) of In. I was trying this example for past two days. There is
typographical error in "efg2 switch" document in case.struct file. Unit
mentioned is Ang., but lattice dimension values are in Bohr. Searched the
literature
Hi,
i am working with wien2k exercises (downloaded from wien2k websites) before
i proceed with my problem of interest (SrTiO3) to be comfirtable with flags
and options available in the code. I have observed the wien2k18.2 results
are not exactly same as mentioned in wien exercise ppt.
Recently i
What means:
Actually I have not shifted the k-mesh for the calculations ???
If you generated the k-mesh using initso, it will automatically shift it
!!! (The newest version gives you a warning).
How did you generate the k-mesh for the SO calculation ??
PS: Of course, the splitting of the 2
or service not known
you should try: ssh localhost
Weitergeleitete Nachricht
Betreff: [RE][Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1
and lapw2 (testpara1 and testpara2)
Datum: Mon, 29 Oct 2018 01:55:05 +0900 (KST)
Von:Woohyeon Baek
An: pbl
Remove the config file.
Your username seems to be: User
You don't want a user localhost
localhost is the hostname, not the username.
Weitergeleitete Nachricht
Betreff: [RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2
(testpara1 and testpara2)
Datum:
ge configs (at least
upstream) and the information like where to find the fortran modules
(of other required compile/link flags) can be found in them.
-- Původní e-mail --
Od: Ashwani Kumar
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 23. 10. 2018 6:56:47
Předmět: [Wien] Fwd: Help Request for ma
nk flags) can be found in them.
-- Původní e-mail --
Od: Ashwani Kumar
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 23. 10. 2018 6:56:47
Předmět: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
executable.
"
Mr. Pavel, i have just noted down your point (and wi
is located.
FT
On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote:
Date: Tue, 23 Oct 2018 06:57:45
From: Ashwani Kumar
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
executable.
Mr. Pavel, i have
On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote:
Date: Tue, 23 Oct 2018 06:57:45
From: Ashwani Kumar
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
executable.
Mr. Pavel, i have just
Mr. Pavel, i have just noted down your point (and will imply once i start
using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT.
Thanks Mr. Gavin. Earlier issue solved. Now lapw0 and lapw2 not executable
which i doubt is due to LIBXC (or may not). Your previous reply
I am pretty certain that you have done this wrong, double counting the +U.
Unless something has changed, the default is to combine the +U with SOC via
x lapwso -orb, no "-orb" in lapw1. Check how this was done for the scf
iteration (in :log).
_
Professor Laurence Marks
"Research is to see
Dear All,
I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the
DOS plots in the region between 0 and -1 eV there are three very sharp DOS
peaks in both spin up and spin down regions because of the contribution of
Rare earth 4f state. But when I compare the DOS plots with the
Thank you very much for looking into this issue and fixing it.
Yes, a student was extending optics to HELOs (to allow a proper
calculation at higher excitation energies) about 2 years ago and
apparently he broke the XMCD option.
The fix will be included in WIEN2k_18, which I hope to release
The XMCD calculations seem to be seriously broken in WIEN2k 17.1. I
suspect that any structure will run into an XMCD error similar to:
username@computername:~/wiendata/testXMCD$ x optic -so -up
emin,emax,nbvalmax -5.00 3.00
XMCD selected for atom
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