> 2. You had too small a k-mesh for the scf, the fine one for the bands
> shows a metal.
>
I was working to help a student. I assumed that She has optimized the
structure well.
I just finished a case starting from optimization. With a finer k-mesh
(25x25x25), band gap in case.scf and case.bands.ag
://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
>
> Thanks Prof. Marks for your suggestions.
>
> My
rtment 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
>
> On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu wrote:
>
>>
Dear Users
Greetings,
I am trying to compute the band structure of some ABX3 perovskites systems
with Wien2k_19.2 compiled with intel compilers.
When I grep the band gap from case.scf, I am getting some values (~0.7eV)
while when I plot the band structure, the VBM is significantly crossing the
Fe
> [2]
> https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html
>
> On 2/16/2022 4:34 AM, Dr. K. C. Bhamu wrote:
>
> Dear Gavin,
> Thanks for your detailed reply.
> I have followed your suggestion but the problem still persists.
> I have three
I-Registration/oneAPI-installation-fails/td-p/1299826
> [4]
> https://www.intel.com/content/www/us/en/developer/articles/system-requirements/intel-oneapi-base-toolkit-system-requirements.html
> [5] https://oneapi-src.github.io/oneapi-ci/#linux-web-installer
>
> On 2/15/2022 9:00 PM,
aha
wrote:
> You probably can install it. root is not required. Try it.
> Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:
>
> Thanks Prof. Peter.
>
> But unfortunately I can not install this version in cluster. Admistrative
> staff also denied as they are moved on GP
Thank you very much.
I will try it and let you know.
Bhamu
On Mon, Feb 7, 2022 at 4:13 PM Peter Blaha
wrote:
> You probably can install it. root is not required. Try it.
> Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu:
>
> Thanks Prof. Peter.
>
> But unfortunately I ca
The intel compiler is now free.
> Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu:
>
> A gentle reminder for the help.
>
>
> Regards
> Bhamu
>
> On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu
> wrote:
>
>> Dear Experts,
>> I am facing an issue [1] with a r
A gentle reminder for the help.
Regards
Bhamu
On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu wrote:
> Dear Experts,
> I am facing an issue [1] with a recent version of Wien2k installation with
> Fortran v.15 "composer_xe_2015.2.164".
> Earlier reported issue was res
Dear Experts,
I am facing an issue [1] with a recent version of Wien2k installation with
Fortran v.15 "composer_xe_2015.2.164".
Earlier reported issue was resolved by upgrading the Fortran version.
But for me, I have no choice of updating the intel compilers.
Could someone please help me to resolv
for a A2B2C2 type system with QE:
total energy = -1357.88091041 Ry
total energy = -1357.85377314 Ry
total energy = -1357.86434311 Ry
total energy = -1357.86441629 Ry
total energy = -1357.86446505 Ry
VASP (SiGe2N4):
free energyTOTEN = 290.13702589 eV
free energyTOTEN = -76.80006711 eV
free energyTOTEN = -97.38095302 eV
free energyTOTEN = -97.83342560 eV
free energyTOTEN = -97.84185451 eV
free energyTOTEN = -97.8422251
In quantum espresso, it reach the minimum energy.
I run few calculations with VASP as well and I noticed minimum energy at
the end.
I am having similar experience with Wien2k.
I didn't ask the form as I was observing this trend for most the systems so
I thought it is related with approach used in
er, it may be missing the ! to be a comment line
>
> ! WIEN2k after May 2020 (the case.mommat2 file is not a fixed format)
> On 12/6/2021 2:34 AM, Dr. K. C. Bhamu wrote:
>
> Thanks Gavin,
>
> If I change those lines and compile them, then I am getting the below
> menti
mIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_66qkrE4g$
> >
> [3] https://www.math.utah.edu/~pa/math/0by0.html<
> https://urldefense.com/v3/__https://www.math.utah.edu/*pa/math/0by0.html__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_5w-17Opg$
> >
>
423: dM = p2/dE
> [1] https://github.com/rubel75/mstar
> [2] https://github.com/rubel75/mstar/blob/master/mstar.f90
> [3] https://www.math.utah.edu/~pa/math/0by0.html
>
> On 12/5/2021 1:30 AM, Dr. K. C. Bhamu wrote:
>
> Dear Prof. Oleg,
> I am running mstar with Wien2k_19.1 with PB
s://www.math.utah.edu/~pa/math/0by0.html<
> https://urldefense.com/v3/__https://www.math.utah.edu/*pa/math/0by0.html__;fg!!Dq0X2DkFhyF93HkjWTBQKhk!A1M4TMzDqdChWXiSrMbJ6jpLdUmIOs0RXkqPT-_6ags-PpPXOBVrkJMCVKaWO_5w-17Opg$
> >
>
> On 12/5/2021 1:30 AM, Dr. K. C. Bhamu wrote:
> Dea
Dear Prof. Oleg,
I am running mstar with Wien2k_19.1 with PBE+SO (2 kpt, rkmax=8, lvns
=6).
I am getting ebelow error:
KP: 1876 bands: 856 progress: 75%
KP: 1877 bands: 854 progress: 75%
ikpt = 1878
n =39
k =40
m =
Dear Anupriya,
I would first do a full optimization (vc-relax) in other code (VASP/QE) for
such a large system and then using this fully optimized structure, I will
do an ion relaxation (run_lapw -min) in Wien2k.
If you want to do everything using Wien2k, please follow Prof. Peter's
response.
Dear Prof. Marks,
I got the detailed information from my experimental colleague later got to
know that the stoichiometry of my system is WO_(3-x) not WO_3. Having some
Oxygen deficiency on the surface layer stabilized the surface. There are
similar reports available in the literature as well which
Dear Shamik,
Please check with CI-NEB. Well implemented with Quantum Espresso.
You may need to read some literature as well.
Regards
Bhamu
On Tue, Jul 20, 2021, 8:33 PM Laurence Marks
wrote:
> No, very very no!
>
> Please look up what activation energy is.
> _
> Professor Laurence Marks
>
Peter Blaha
wrote:
> Remove the O atoms, which are sticking out of the lower surface.
> This makes the system inversion symmetric and more realistic.
> Since you are now not stoichiometric anymore, eventually test with more
> than 5 layers .
>
> Am 25.06.2021 um 13:42 schrieb Dr
supercell and expect it to lead to a realistic surface.
>> Fixing layers won't help, and is flawed thinking.
>>
>> GIGO.
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody
Dear Wien2k Users,
I am trying to relax the WO3 surface structure (1x1x5 with 15 Ang vacuum).
The bulk structure crystallizes in 221 SG.
Then I created the 1x1x5 layered structure and relaxed the top two layers
with the bottom three layers kept fixed.
I see after relaxation, the top layer detache
Hii Ramazan
You can search my recent query about mstar.
Maybe you will find sufficient information there.
Regards
Bhamu
On Wed, Mar 24, 2021 at 9:47 AM Ramazan KATIRCI
wrote:
> Dear Wien2k users
>
> I read the article of "Perturbation approach to ab initio effective mass
> calculations" comple
You can use Wien2k_19.1 too. You need to specify the path of mstar code.
Bhamu
On Fri, Mar 19, 2021 at 9:43 AM Ramazan KATIRCI
wrote:
> Sorry, I forgot to send th name of the article: Its name is "Perturbation
> approach to ab initio e ective mass calculations"
>
> - Original Message -
3706 from case.scf can appear as
> 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
>
> From: Wien on behalf of Dr. K.
> C. Bhamu
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing list for WIEN2k users
>
gits. For instance, 0.383706 from case.scf can appear as
> 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
>
> From: Wien on behalf of Dr. K.
> C. Bhamu
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing lis
; 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
> ________
> From: Wien on behalf of Dr. K.
> C. Bhamu
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crash
f interest.
>
> I hope it helps
> Oleg
>
>
> From: Wien on behalf of Dr. K.
> C. Bhamu
> Sent: Tuesday, March 9, 2021 08:15
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
>
interpretation of :BANXXX, it will be better if you list this section for
> your SCF file.
>
> Thanks
> Oleg
>
> ____________
> From: Wien on behalf of Dr. K.
> C. Bhamu
> Sent: Sunday, March 7, 2021 08:09
> To: A Mailing list for WIEN2k us
Dear Prof. Oleg
Sorry to interrupt you.
Earlier I was looking for the wrong file.
My case.klist has 40 k-points and thus #KP also varies upto 40.
>From my eigenvalue file, my VBM lies on band index=38 (XX)
row number KP(YY) ENE
6531.08800-0.04699
So according to your hint, I shou
Dear Prof Oleg
I understand the procedure with case.klist or case.klist_band. my question
was not for the procedure.
My question is how to get m* from my attached files mstar output file? I
couldn't identify the KP index that has the m* for request VBM and cbm.
Please have a look on my supplied fil
Dear Prof. Oleg,
I could not understand how to find the mstar for CBM and VBM.
I came across [1], where you are talking about case.klist_band. I
understand that the position of "G" Point is at 13 in that case so we need
to consider KP-13. Then the entry under KP-13 covers the band index. We can
ge
Thank you Prof. Oleg for the clarification.
You are right, optic is not compatible with RLOs. It is well explained by
Gavin in the past for one of my query.
Thank you very much
Bhamu
On Thu, Mar 4, 2021, 06:31 Rubel, Oleg wrote:
> You are right, it is not a universal line. It implies that the s
"$filevec" ] # while the vector file exists
> do
> echo "$filevec exist"
> echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
> ln -s $filevec ${case}.vectorsoup_${i}
> i=$[$i+1] # increment the counter
> filevec=${case}.vectors
hile [ -f "$filevec" ] # while the vector file exists
> do
> echo "$filevec exist"
> echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
> ln -s $filevec ${case}.vectorsoup_${i}
> i=$[$i+1] # increment the counter
> filevec
D form: UNFORMATTED
'OPTIC' - can't open unit: 10
'OPTIC' - filename: ./pbe.vectorsoup_8
'OPTIC' - status: OLD form: UNFORMATTED
'OPTIC' - can't open unit: 10
'OPTIC' - filename: ./pbe.vectorsoup
Dear Prof. Oleg
I am trying to run mstar code to calculate effective mass for a tetragonal
system with SOC.
I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.
To calculate the mstar, I am using a script given for Si(SOC).
All steps went fine but optic code has crashed.
Below is the err
5xRYR-yIFE18w7dC40LekNfBwq17MhDvT_aN0YCI47gIpy1J4evqZPKah9Bg$
>>
>>
>> From: Wien on behalf of Dr. K.
>> C. Bhamu
>> Sent: Sunday, November 15, 2020 8:07 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Need extensive help for a job fi
Bhamu
On Sun, Nov 15, 2020 at 12:25 PM Dr. K. C. Bhamu
wrote:
> Dear Gavin and Prof. Marks
> Thank you for your inputs.
> qsub MyJobFIle.job creates the .machines file.
>
> With the below given job file, I could create the proper .machine files
> (equal to number of cores in the
nes and parallel operation.
>> 2) Read the man page for your cluster job command (srun)
>> 3) Reread the UG sections.
>> 4) Read the example scripts, and understand (lookup) all the commands so
>> you know what they are doing.
>>
>> It is really not that complicated
Dear All
I need your extensive help.
I have tried to provide full details that can help you understand my
requirement. In case I have missed something, please let me know.
I am looking for a job file for our cluster. The available jobs files on
FAQs are not working. They give me
.machine0
t; -L/opt/intel/compilers_and_libraries_2019.0.117/linux/mpi/intel64/lib"
> F77=ifort
>
> export MPICC FFLAGS CFLAGS CC F77
> ./configure --prefix=/opt/fftw-3.3.8 --enable-mpi --enable-threads
>
> On Sat, Oct 31, 2020 at 10:28 AM Dr. K. C. Bhamu
> wrote:
>
>>
Dear Wien2k Users
I’m sorry to bother you in the weekend.
I faced some issues while installing Wien2k_19.2 on Ubuntu-20.04 with the
mkl cluster version 2019.
*Issue-1:*
Without FFTW3 I could compile it but see below warning
- *ifort: warning #10315: specifying -lm before files may supersede
hii Shamik,
open the cif file in VESTA and then export it again as a cif file. This new
cif file should work.
Regards
Bhamu
On Thu, Jun 4, 2020 at 12:43 PM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> Dear Fabien
>
> This is strange... Perhaps a conversion problem. Yes I ha
with temperature dependent average displacements gives
> you properties at finite T.
>
> One example: Physical Review B, 98 (2018), S. 235205.
>
>
> Am 18.04.2020 um 15:33 schrieb Dr. K. C. Bhamu:
> > Dear Experts,
> >
> > Could you please confirm that if I
e has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sat, Apr 18, 2020, 08:33 Dr. K. C. Bhamu wrote:
>
>> Dear Experts,
>>
>> Could you please confirm that if I have temperature dependent lattice
>> parameters, from DFT calculation, then whatever
Dear Experts,
Could you please confirm that if I have temperature dependent lattice
parameters, from DFT calculation, then whatever properties like band,
phonon, elastic, ... , I compute will be considered as temperature
dependent ?
Yes, ionic positions should be relaxed what I know.
My own answer
Dear Experts,
Greetings!!!
Could someone please help me to cure the issue?
Regards
Bhamu
On Wed, Feb 19, 2020 at 5:45 PM Dr. K. C. Bhamu wrote:
> Dear Experts,
> Greetings!!!
>
> [Wien2k_19.1 with intel 2015 parallel version]
> [I will share original structure file/di
Dear Experts,
Greetings!!!
[Wien2k_19.1 with intel 2015 parallel version]
[I will share original structure file/directory on your personal email].
Before writing here I have asked developer of the code and remained
unanswered.
#
I have tried Elastic_1.0 from" from Unsupported software goodies for
Hii,
Did you shift the the bands with Fermi?
Use case.insp and put FERMI in this file at and run lapw2 and
spaghetti again.
Regards
Bhamu
On Sat, Nov 23, 2019, 10:46 Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> Dear Users,
> Greetings!
> Generally when we plot bandstruc
Dear Dr. Tran,
I found a RRB paper [1] where the authors have re-parameterized the c
parameter.
cfit=2.2507−0.03376L (L=0 for 3D systems).
As we need A,B,e and c to do a mBJ calculation.
Could you please estimate and tell us (or add one more mBJ option in
Wien2K) the values of above parameters f
om/questions/25445439/what-does-syntaxerror-missing-parentheses-in-call-to-print-mean-in-python
>
> On 11/7/2019 7:34 AM, Dr. K. C. Bhamu wrote:
>
> Dear Wien2k users,
>
> Greetings!!
>
> I could successfully run all scf calculations with Elast_1.1m package
> interfaced
Dear Wien2k users,
Greetings!!
I could successfully run all scf calculations with Elast_1.1m package
interfaced with latest Wien2k_19.1.
I am able to get the elastic constants on my cluster.
But Xterm is not set for xmgrace so I could not visualize the plots on
cluster.
When I tried to analysis
Dear Bushra,
I hope you are using the same cluster you are using before (NERSC:
cori/edison).
>From your job file it seems that you want to submit job on edison (28
cores).
Please make sure that edison is still working. My available information
says that edison has retired now. Please confirm from
On Thu, Sep 26, 2019 at 6:39 PM Dr. K. C. Bhamu wrote:
> Thank you Prof. Gerhard and Marks,
> I am checking the calculations manually and preparing *ene and *lat files.
> I see some files are missing.
> Will update here for final conclusions, what mistake I did.
> Regards
> Bh
. They would need to replicate the problem in order to solve
> it.
>
> _
> 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<http://www.numi
t everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu wrote:
>
>> Dear Wien2k users,
>>
>> I am facing this issue, INVALID INPUT PARAMETER,
Dear Wien2k users,
I am facing this issue, INVALID INPUT PARAMETER, first time and I could
not figure it out how to solve this problem.
I run a elastic calculation with very recent version of Wien2k and then
tried to fit the data with Wien2k_18.2.
For one case I do not see any issue but for anoth
pw0, which indicates that the Fourier expansion
> of the Coulomb potential may not be well converged. Increase GMAX in
> case.in2 to 16 to see if this warning disappears.
>
>
> On Sunday 2019-08-25 12:10, Dr. K. C. Bhamu wrote:
>
> >Date: Sun, 25 Aug 2019 12:10:49
> >From
Dear Experts,
We are running a GGA-PBE calculation on a cubic double perovskite on
Wien2k_19.1 with intel compilers with
8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN
WF,V-NMT,lib,gridshape,hm/lm)
GMAX=12
We are getting VK-COUL error.
Exact warning is this: VK-COUL not well converged: Increas
19.1/hfpara_lapw.patch
> ...
> username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
> patching file hfpara_lapw
> On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:
>
> Dear Tran,
> I have loaded the Wien2k_19.1 version and I see all the bugs have been
> fixed.
> Wil
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.
with more k-points.
>
> As usual, the number of k-points is a parameter that needs to
> be tested.
>
> Your steps for DOS, band structure and optics look ok.
>
> F. Tran
>
> On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:
>
> >Date: Tue, 6 Aug 2019 20:27:10
&
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 and
kram
FT
On Friday 2018-08-17 14:35, Dr. K. C. Bhamu wrote:
>Date: Fri, 17 Aug 2018 14:35:13
>From: Dr. K. C. Bhamu
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>Subject: [Wien] problem with YS-PBE0
>
>Dear Wienk Users,
>
>I att
Dear Wien2k Users,
I am studying a material having SG 129 (P4/nmm). The author of the paper
reported the BZ path in the band structure along Gamma-F-Q-Z-Gamma.
The space group of this material is 129 (P4/nmm) and the available
literature suggests the BZ path along: G-X-M-G-Z-R-A-G-X-R-M-A as can
Dear Dr. Rai,
Please check that the name directory and files in it are same.
Regards
Bhamu
On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote:
> Dear Wien2k mailing list,
>
> I am trying to calculate thermal properties of magnetic materials using
> BoltzTrap,
>
> I found the message, Stop error in o
Your -ecut 6.4 should be -ecut -6.4.
You missed the "-".
regards
Bhamu
On Fri, Jun 7, 2019 at 2:16 PM Ashwani Kumar wrote:
> Hi,
> initialization works fine in sequential step by step but shows
> forrtl:severe (24) end of file when command :init_lapw -b -vxc 13 -ecut 6.4
> -numk 8000. is execut
, 1:36 AM wrote:
> Hi,
>
> It's not possible to use gmax in batch mode with WIEN2k version 18.
> It will be possible with version 19.
>
> Which ecut?
>
> FT
>
> On Monday 2019-06-03 20:23, Dr. K. C. Bhamu wrote:
>
> >Date: Mon, 3 Jun 2019 20:23:31
>
Dear Wien2k Experts,
I have some queries about initialization
1. how to use gmax in batch mode ?
2. How to grep ecut ?
3. This may be not for Wien2k related issue but any experienced use may
help or it may be related with Wien2k.
When my the PC is working for last few days and I want to do
ini
Hii,
If you are doing k-point parallel calculation (having number of k-points in
IBZ more then 12) then use below script on terminal where you want to run
the calculation or use in your job script with -p option in run(sp)_lapw
(-so).
if anyone knows how to repeat a nth line m times in a file the
n0 before run_lapw.
>
> F. Tran
>
> On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote:
>
> >Date: Sat, 18 May 2019 10:12:58
> >From: Dr. K. C. Bhamu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing
Dear Wien2k users,
I am initializing a case containing Li and H.
The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am
not getting any atomic configuration and it is empty on terminal.
The error is
Atomic configuration for atom: Li2 Z= 3.00
>>> nothing is writte
init_lpaw did not rotate your cell. Perhapes
> 18.184512 is now at y axis, b parameter.
>All the best,
> Luis
>
> Em sex, 17 de mai de 2019 às 07:49, Dr. K. C. Bhamu
> escreveu:
>
>> Dear Wien2k users,
>>
>> I am running a cubic (F) system h
Dear Wien2k users,
I am running a cubic (F) system having a=b=c=10.446600Bohr. The default
k-mesh size is 14 14 14 (3000kpt in FBZ).
I applied tetragonal and rhombohedral strain on optimized lattice
parameters (on above a,b,c) and the resultant strained a/b/c are 10.429247/
10.429247/10.481393 Boh
the IFFT factors in case.in1/2/0.
> Increase Lvns (in1) to 6.
>
> This will change the gap much more
>
> On 5/8/19 9:55 AM, Dr. K. C. Bhamu wrote:
> > Dear Dr. Tran,
> >
> > I tested two different approaches for mBJ+SO mentioned at [1]
> > In the present ca
f the two calculations are exactly the same,
> then the differences should be due to the scf convergence which
> is better in one of the two cases.
>
> FT
>
> On Wednesday 2019-05-08 09:55, Dr. K. C. Bhamu wrote:
>
> >Date: Wed, 8 May 2019 09:55:09
> >From: Dr. K. C. Bha
Dear Dr. Tran,
I tested two different approaches for mBJ+SO mentioned at [1]
In the present case the ground state energy differed by an amount
0.00062938Ry and the band gap by a number 0.001eV which is as per the
difference in the :ENE.
I know this difference is negligible and can be ignored but
Dear Dr. Tran,
Thanks for the email.
Please send me the new version of nlvdw.
Regards
Bhamu
On Tue, Nov 6, 2018, 3:44 PM Dear WIEN2k users,
>
> Recent changes in the implementation of the nonlocal vdW
> functionals (SRC_nlvdw) have brought considerable speed-up.
> If you want to get the new modul
Dear Gavin,
(updated)
I am writing on behalf of Ms. Bushra, as she is not able to reply for now,
with some test on the same cluster with wien2k version 17.1 and 18.2.
The actual error what she/me see is "/usr/common/nsg/bin/mpirun: Permission
denied" which may be solved by cluster admin only.
For
Dear Wien2k Experts and users,
I want to see effect of -SO on a d state of Cs in a structure (there are
different structure too where I have other heavy elements) with Wien2k_18.2.
To be at safe side one can optimize the EMAX value to include sufficient
number of "eigenstates".
When I go from 5
parallel
> or only with min_lapw?
>
>
> On Thursday 2018-09-27 22:56, Dr. K. C. Bhamu wrote:
>
> >Date: Thu, 27 Sep 2018 22:56:41
> >From: Dr. K. C. Bhamu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Maili
8.2, I think it is userconfig that sets up BERRYPI_PATH and
> BERRYPI_PYTHON for you instead .bashrc instead of DEFAULT_BIN_PATH and
> DEFAULT_PYTHON_PATH, respectively. So edit those, if the berrypi paths
> need adjusted.
> On 10/1/2018 4:57 AM, Dr. K. C. Bhamu wrote:
>
> Dear Pro
Dear Prof. Oleg,
I just installed the Wien2k_18.2.
I saw one of your reply [1] where you call BerriPI with "which":
when I do the same, I am not getting anything.
My python variables in 'usr/bin' are: python python2
python2.7 python3python3.6 python3.6m python3m
On Fri, Sep 28, 2018 at 2:26 AM Dr. K. C. Bhamu wrote:
> Dear Dr. Tran,
>
> This is for nlvdw (optB88_vdw) with Wien2k_18.2.
>
> I encountered the similar error that some one has already reported [1].
> error messages [2].
>
> I see lnsmax is already update to 5 in lates
Dear Dr. Tran,
This is for nlvdw (optB88_vdw) with Wien2k_18.2.
I encountered the similar error that some one has already reported [1].
error messages [2].
I see lnsmax is already update to 5 in latest Wien2k version. I also tried
to increase it upto 6 but it does not solve the problem.
I am h
Use the attached.
>
> N.B., the bug only effects the line "write(21,100)Jacobian(1:NJacs) "
> which could give a NaN and crash with some compilation options (not the
> Wien2k defaults).
>
> On Sun, Aug 19, 2018 at 1:23 AM, Dr. K. C. Bhamu
> wrote:
>
>>
,101)'Diagonal Reset'
! else
! if(verbose)write(21,101)'Diagonal Used'
endif
On Sun, Aug 19, 2018 at 11:01 AM, Laurence Marks
wrote:
> No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
> that will lead to chaos.
>
&g
In wien2k_18.1 Line number 24 is " rel1=0.5D0"
You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
Happy Sunday!!
regards
Bhamu
On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks
wrote:
> Line 24 of ScaleDiag.F, please change to
> Jacobian=0
>
> (It was a typo, the version sh
quot;Bhamu-B88 functional".
>
> If you want to use what is called "optB88", you need to follow the
> instructions in the UG.
>
> Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu:
>
>> aah,
>>
>> I got it, yes we can!!
>>
>>
>> t
Dear Wienk Users,
I attempted to do a band structure calculation of a perovskite structure
with YS-PBE0 (standard alpa parameter) with Wien2k-18.1.
Up to scf and doss, I do not see any problem.
But I am not getting optical properties and below is what I am getting in
band.agr file:
My log file
what is called "optB88", you need to follow the
> instructions in the UG.
>
> Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu:
>
>> aah,
>>
>> I got it, yes we can!!
>>
>>
>> thanks
>>
>>
>>
>>
>> On Fri, Aug 17,
aah,
I got it, yes we can!!
thanks
On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu
wrote:
> Hii Tran,
>
> Sorry to interrupt you again,
>
> I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA *VX_OPTB88
> *VC_LDA*
>
> I am dealing all other cases wit
Hii Tran,
Sorry to interrupt you again,
I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA *VX_OPTB88
*VC_LDA*
I am dealing all other cases with PBE so should I change LDA to PBE or
optB88_vdw is run only with LDA so that I should not change anything as in
above EX/EC/VX/VC?
Page
Dear Wien2k users
I have a few questions for optB88-vdW with Wien2k_18.1.
I need to use optB88-vdW for a perovskite structure.
What I found from the mailing list and UG;
1. Need two files case.in0 and case.innlvdw to use this function and can
optimize the structure with this NL functional.
2.
Dear Dr. Tran,
Maybe you are talking about this criterion in reference to energy/atom.
is it?
regards
Bhamu
On Thu, Aug 9, 2018 at 3:28 PM, wrote:
> Hi,
>
> It depends on the size of your system. For a small unit cell, 1 eV could
> be large, but maybe not for one with many atoms. The larger
optimization with YS-PBE0 without relaxation and run optimize.job
Could you please verify this workaround?
Regards
Bhamu
On Sat, Aug 4, 2018 at 8:30 PM, wrote:
> No
>
> On Saturday 2018-08-04 16:22, Dr. K. C. Bhamu wrote:
>
> Date: Sat, 4 Aug 2018 16:22:20
>> From: Dr. K.
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