ot self-consistent with respect to the total energy. mBJ
> is a semilocal potential.
>
> Thus Tables I and II contain errors.
>
> Best wishes
>
> Xavier
> Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
>
> Dear All,
> Sorry for my email. MBJ works
th DFT+DMFT
> and M1 phase of VO2.
> Phys. Rev. Lett. *117*, 056402 (2016)
>
> Best regards
>
> Xavier
> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>
> Dear Experts,
> I am doing some calculations for VO2 M1 phase. To get
> the correct b
Dear Experts,
I am doing some calculations for VO2 M1 phase. To get
the correct band gap value, I applied MBJ. But, I am getting zero gap. To
get the gap, I increased the c value. with such large c value, there is no
sign of convergence of my calculation.
I appreciate if
rovide it.
>
> Kind Regards,
>
> Gavin
> On 4/11/2020 6:44 PM, Wasim Raja Mondal wrote:
>
>Just for an example,
>
>
>3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z
>
>8 O4 O 0.55347 0.75000 1.05347
>
>
> If I take the diffe
You can use mbj and hybrid functional. It is straight forward to include
spin-orbit in such calculations.
Of course, DMFT will be the best solution. For that, you can use packages
like TRIQS, Kerstn's full LDA+DMFT code is available in his website.
https://triqs.github.io/triqs/latest/
I am not able to figure out how to give h,k,l values to define x and z axis.
On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal
wrote:
> Dear Prof. Blaha,
> Thank you for pointing it out. Do you have any
> guess value for putting h,k,l value in case.qtl file to d
you will NOT get the splitting given in that paper, but
> an approximate eg/t2g splitting.
> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
> between 3 oxygens.
>
> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
> > Dear All,
> > Any
Dear All,
how to take h,k,l for arbitrary direction for defining x and z
axis in distorted structure as given in my previous mail. If anybody has
experience in doing calculation such distorted structure, please let me
know.
Regards
Wasim
On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja
Dear All,
Anybody have defined x and z axis such that d orbital come
close to oxygen lob. How can I do that after observing polyhedral data. For
example, I am giving an example of V atom surrounded by oxygen
polyhedral
Bond: l(V3-O4) = 2.11146(0) Å
3 V3 V 0.14898
I mean I got dz2,d (x2-y2)+xy, dyz+xz, But they are not as decoupled as
yours.
On Mon, Apr 6, 2020 at 11:41 PM Wasim Raja Mondal
wrote:
> Gavin, Thank you for reply. I did not get the same plot. Can you please
> paste here the V2O3.struct file you have used for calculation?
> I think I
reated and is ready for use in x tetra.
> username@computername:~/wiendata/V2O3$ x tetra
> ...
>
> Then, used w2web to plot it.
>
> Temporary Google Photos link to w2wb plot of V PDOS:
> https://photos.app.goo.gl/Cq6yT2krPkzUYTC57
> On 4/6/2020 4:33 PM, Wasim Raja Mondal
tting case.int
> > appropriately.
> >
> > [1]
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
> > [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> >
> > On 4/4/2020 11:26 PM, Wasim Raja Mondal wro
,symmetrize,locrot
2 0 1 nL, l-values
9 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
10 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
On Sun, Apr 5, 2020 at 1:26 AM Wasim Raja Mondal
wrote:
> Ga
a while
> (d-xz,dyz) the eg\pi.
> [1] https://arxiv.org/abs/1502.04555v1
> [2] https://arxiv.org/abs/cond-mat/0402133v1 ,
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
> [3] http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf
>
> On
local rotation matrix. Please respond if anybody here has experienced
with this structure.
On Sat, Apr 4, 2020 at 11:29 PM Wasim Raja Mondal
wrote:
> Dear Gavin,
>I am trying to reproduce simple LDA DOS as reported in
> Fig 5 of this paper.
> https://journals.aps.org/
ing.org/video-lectures/character-tables-one-application-symmetry/
> [9] https://www.chem.uci.edu/~lawm/10-2.pdf
>
>
> On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:
>
> Dear expert,
> Can you anyone suggest what rotation matrix for V2O3
> corundum struct
Dear Expert,
Here if anybody have experience with electronic
structure calculation of V2O3 corundum structure, please let me know.
Thanks
wasim
On Sat, Apr 4, 2020 at 5:13 PM Wasim Raja Mondal
wrote:
> Dear expert,
> Can you anyone sugges
user's
> splitting
>
>
> atom 2 ordering of projected DOS
> s,
>
>
> Data for interstital DOS correspond to atom index3
>
> On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote:
>
> This is the output of my case.qtltext which is wrong with the *.
>
>
>
&g
input" statement next to SRC_qtl on the
> updates page at [1]. You may also be interested in reading the past thread
> of posts at [2].
> [1] http://www.wien2k.at/reg_user/updates/
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html
>
> On 3/2
Emin Emax
> 2 number of selected atoms
> 1 -2 0 0 iatom1 qsplit1 symmetrize loro
> 2 0 1 nL1 p d
> 2 6 0 0 iatom2 qsplit2 symmetrize loro
> 1 2 nL2 d
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwi
N2k cannot
> do it automatically for you, but you can combine the single orbitals in
> the PROPER coordinate system yourself. In this case the x qtl program
> can be useful since it allows to calculate the PDOS in a rotated
> coordinate frame pointing into your "approximate
/susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html
>
> On 3/25/2020 6:31 PM, Wasim Raja Mondal wrote:
>
>
. copied templet for case_cf_eg_t2g in my directory.
6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned as 2
7. Getting error.
Can you suggest any solution? Is this the way to project d to a1g and eg?
Thanks in advance
Wasim
On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja
Dear expert,
I am trying to project out t2g and a1g states of V d
orbitals. For that I want to use qtl program for DOS calculation. I am
chosing QSPLIT=6 for unitary transformation. For that I copied templet as
case.cf_d_eg_t2g .
Can you please suggest me how can I proceed
Dear Niraj,
Have you change symmetry operation 1 before running init_w2w?
Thanks
wasim
On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal
wrote:
> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl:
Dear users and experts,
I am dealing with structure where two atoms can occupy at same
position because of disorder. Atomic position in the unite cell is given
below:
Se Se 0.00 0.3582 0.241
Sb1 Sb0.00 0.1183 0.259
T11 Tl 0.00 0.1183 0.259
Do you have any suggestion how can
:
On 08.04.2015 14:06, wasim raja Mondal wrote:
I think structure is correct because it has run successfully
in quantum espresso. In the initialization I am getting this warning:
Commandline: *x symmetry *
Program input is: **
alpha(2) .gt. 91.0; reset to 90.1
Is it reason for the error
for the error? How can I find alpha(2)? In which file?
Regards
wasim
On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
On 08.04.2015 09:55, wasim raja Mondal wrote:
SECLR4 - Error
Such an error in older versions of WIEN had appeared sometimes because of
(IMHO) unexpected
Dear wien2k user,
I am doing monoclinic optimization option 7. I
have chosen uption 7, structure 15 and change as 1%. It has run upto 10
structure then it stopped with the following error message:
final_cal.vnsdn - ./final_cal_mon__10.0_default.vnsdn
final_cal.clmsum
hup: Command not found.
LAPW0 END
SECLR4 - Error
stop error
ERROR status in final_cal_mon__11.0
Regards
wasim
On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:
Dear Gavin,
As you suggested I tried with two possibilities
of wplot2xsf, I would like to fix it.
Elias
On 03/11/2015 09:33 AM, wasim raja Mondal wrote:
Hi Kyhon,
Just now I have solved the issue this way. Thanks a lot.
Regards
wasim
On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com
mailto:kyohn1
yes, but for newer version 1.0, I am using wplot2xsf. I have attached two
file.
On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann elias.assm...@gmail.com
wrote:
On 03/10/2015 10:09 AM, wasim raja Mondal wrote:
*xsfAll.sh subdir_final*
If you are using wien2wannier 1.0 now, note
Hi Kyhon,
Just now I have solved the issue this way. Thanks a lot.
Regards
wasim
On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com wrote:
Hi, Mondal.
Could you try to delete _ in the name of your files?
for example..,
[abc_qwe.vector] → [abcqwe.vector]
I had
Dear Ellias,
I have a doubt thet my mail is sent or not. I am
sending you again. I am facing following problem
My case is subdir_final.
I am able to produce the following
*write_wplotdef subdir_final*
*write_wplotin subdir_final*
especially to
wien2wannier since so much has changed from 0.x to 1.0, and it is
probably more trouble than it would ever be worth to “backport”
wien2wannier 1.0 to Wien2k 13.
Elias
On 03/09/2015 02:27 PM, wasim raja Mondal wrote:
Dear Ellias
Dear Ellias,
I was using wien2k version 13 and wien2wannier version
0.96. With this version of wienwannier interface I am not able to plot
wannier function. I am using SrVO3 example. I able to create case
m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So
changed from 0.x to 1.0, and it is probably more trouble
than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13.
Elias
On 03/09/2015 02:27 PM, wasim raja Mondal wrote:
Dear Ellias,
I was using wien2k version 13 and wien2wannier version
0.96
wannier90 and add the path in
bashrc?
On Mon, Mar 9, 2015 at 9:22 PM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:
Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it tells
to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must
Dear wien2k experts,
I want to do pressure dependent finite temperature
LDA+DMFT study.
For That I will be doing following:
option 1:
1. First I optimize the structure with decreasing
lattice parameter.
2. Get the pressure
Dear wien2kexperts,
I want to do pressure dependence study. I want to attend
the presure 10 kbar, 13 kabr etc. I think for that I have decrease lattice
parameter and optimize the structure. Am I right? But in which output file
created pressure will be written?
Regards
wasim
Hi,
It is not error. Your calculation is correct. You can find
discussion about hup command in the mailing list.
Regards
wasim
On Wed, Jun 25, 2014 at 12:14 PM, hüsnü kara husnukar...@gmail.com wrote:
Dear Wien Users,
I got regular structure optimization and initialization. I
Dear Elias,
I also same problem in the older version. It was related
also in the number of wannier function.
Regards
wasim
On Mon, May 12, 2014 at 2:07 PM, Elias Assmann elias.assm...@gmail.comwrote:
On 05/09/2014 10:27 PM, Kefeng Wang wrote:
Dear All,
I tried to follow
Dear mourad
wien2k and triqs are two different package. First you
have to start calculation with wien2k and after post processing you have to
start calculation with triqs.
Regards
wasim
On Sun, Jan 12, 2014 at 1:53 AM, mourad boujnah boujnah.mou...@gmail.comwrote:
Dear all
Dear wien2k experts
I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have done:
(1) I have created usual NiO.struct file using crystal editor which is
following:
NiO
F LATTICE,NONEQUIV.ATOMS:
far from being an expert, but when you call supercell you shift all
atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe
nn has difficulties with that.
Best regards,
Martin Pieper
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
Dear wien2k experts
I am doing
more 0; use replace, not insert
!!)
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
Dear wien2k experts
I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have
done:
(1) I have created usual NiO.struct
Dear wien2k experts
I am doing calculation for SrVO3. I want to know the occupancy of each
band. I have gone through the user guide and learnt that occupancy is
printed in *.scf file. From the calculation, it is showing that occupancy
is 0.71577557, 0.15503051, 0.12918973 for the t2g because
Jul 2013, wasim raja Mondal wrote:
Dear wien2k experts
I want to use Sx-LDA functional for my calculation. May I know this
functional is available in wien2k and if yes what is the number for that.
Regards
wasim
___
Wien mailing list
Dear wien2k experts
I want to use Sx-LDA functional for my calculation. May I know this
functional is available in wien2k and if yes what is the number for that.
Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear Prof. Peter Blaha and Laurence Marks
I am doing calculation with a structure having space group 194. Initially I
have faced the problem that atom 1 and atom 3 overlap. I have gone through
the mailing list and from the discussion by marks, I have solved the
problem. Now in initialization I am
,
the point symmetries and compare with results from sgroup
emacs: Command not found.
- continue with lstart or edit the final_cal_1.struct_st file (c/e/x)
c
STOP: YOU MUST FIX your struct file
On Fri, Jun 14, 2013 at 11:57 AM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:
Dear Prof. Peter
Hi
Are you sure in this new computer GNU plot is installed?
Regards
wasim
On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote:
Dear experts in WIEN2k,
I am new in terms of using this program so I hope you could spare some
time to answer my questions. I am trying to run the
Dear wien2k experts,
I am running one peroskite structure. Initially I was facing dtsrt
error. But with the help from Lyudmila I have solved the problem and there
is no error in the initialization process. But when I am running scf I am
getting the following error:
Error in LAPW1
'LOPW' -
.
Best regards
Madhav
On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal
wasimr.mon...@gmail.com wrote:
Hi Madhav
Thanks for taking part in this discussion. The following four thing
should be noticed:
(1) For the generating of *.nkp file, after running Write_win, one has to
run
. Is it normal?
Oleg
On 12/06/2013 6:09 AM, wasim raja Mondal wrote:
Dear experts
I have written wien2wannier mail. But I didnot get any reply. So
I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I
want to construct 9 wannier function for 3 O p orbital. I am getting
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote:
Dear Elias,
Thank you for the reply.
Here is one more guess: mixed units in the provided *win
The following line (begin unit_cell_cart, ang) suggests [Angstr] units,
whereas the numbers are
, wasim raja Mondal wasimr.mon...@gmail.com
wrote:
Hi oleg
Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote:
Dear Elias,
Thank you for the reply.
Here is one more guess: mixed units in the provided *win
The following line (begin unit_cell_cart, ang
Ghimire
NIMS
-
On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal
wasimr.mon...@gmail.com wrote:
Hi oleg
I solved the problem. I am first time using this. Thats why I wanted
some help. correct me if I am wrong. According to me the reason of the
errors are following
Hi aarinas
I donot know about rawdf file. But in the case.almblm file
I cal help you. After general run of scf , in your working directory just
type this command:
x lapw2 -almd.
Regards
wasim
On Sat, May 25, 2013 at 10:13 AM, 万博 arri...@gmail.com wrote:
Dear Prof.
Dear Gavin
Thanks for your help. I am reproducing one Dos calculation. Authors
are telling me to incraese the energy-mesh. How can I increase energy-mesh
in wien2k? What does it mean?
Regards
wasim
___
Wien mailing list
Dear Gavin
After successful installation of wien2k_12, I am installin it
in parallel version in our cluster.
I am giving my opt file:
root@viper5:/opt# ls
intell_fcompxe_2013.0.079 mpich-3.0.3.tar.gz
WIEN2k_12.tar
/e085101
If you just want to play with a simple test case,
I would strongly recommand to switch e.g. to SrVO3
(I believe there is a sample file somewhere in the
TRIQS package.)
Good luck!
Silke
On Tue, 30 Apr 2013, wasim raja Mondal wrote:
Dear sir
sorry for asking silly question
and runsp_lapw )
On 04/30/2013 07:45 AM, wasim raja Mondal wrote:
Dear Prof. Peter Blaha
I have gone through the shell-script of the user-guide. I found -almd
flag and -qdmft flag for the dmft. But i am not getting how to run. I
will start with the usual process as described in the quick start part
+0k 15336+3312io 61pf+0w
root@chimera:~/new_calculation#
Regards
wasim
On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:
Dear sir,
I have just taken TiC example from user guide and run for
non-spin polarised calculation.
Regards
wasim
Dear wien2k experts,
I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort compiler
(version 13.0) and mkl liberary . I have compiled all the programmes with
no error . In the last step of ./siteconfigure_lapw I have chosen the perl
path as /usr/bin/perl. After I did the userconfig_lapw
Dear wien2k expert,
I have installed wien2k version 12.1 in ubuntu system succesfully with no
error in compilation.
I am running TiC example. I am getting this error in scf running.
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 0 1 1
in cycle 2
Dear wien user
I am installing wien2k_12. For that I am installing mpich3.0.3. First I
configuring this way in the terminal
export FC=ifort
./configure --prefix= /opt/mpich-3.0.3/mpich-install21 | tee c.txt
The path ifort in the bashrc file is
source /opt/intel/Compiler/11.0/074/
Dear wien2k developer
I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and
cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the
system. I have compiled all the program and check the error message in
compile.msg for each program. I have found error in
://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html
].
f) Regarding gfortran: error: unrecognized option, you need to recompile
mpich-3.0.3 with ifort instead of gfortran.
On 4/17/2013 12:19 AM, wasim raja Mondal wrote:
Dear wien2k developer
I am installing wien2k in ubuntu 11.0 operating
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