. In the symmetry pop-up, select from
xcrysden after that follow the standard procedure as given in UG.
Best regards,
On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout
pareshchan...@iiserb.ac.in wrote:
Dear all,
I want to plot band structure for my system through some high symmetry
kpoint
help
would be highly appreciated .
Kind regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
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1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403
> 0. 0. 0. <= For spin down
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12763.html
>
>
,
lapw2_mpi mode.
Can any body tell me what's going wrong ? What is the difference
between * lapw1c_mpi
and lapw1_mpi *mode ?
Any help would be highly appreciated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and Research, Bhopal
but there is no improvement in the above issues.
Kind Regards
Paresh
On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout
pareshchan...@iiserb.ac.in wrote:
Thanks for the reply . I followed the exact procedure as
run[sp]_lapw
save_lapw case_nrel
initso_lapw
run[sp]_lapw -so
still I am getting the same error
.
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and Research, Bhopal
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].
On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote:
First of all thank you for the helpful suggestion. According to your
advice I ran the *x lapwso -p -up -c *and got the following error
ERROR IN OPENING UNIT: 54
FILENAME:
* BFO.energydn*
STATUS: old
/2015 4:33 AM, Paresh Chandra Rout wrote:
Dear experts,
Kindly help me in resolving the following issues
Summary of lapw1para:
localhost k=1000 user=4168.54 wallclock=4305.35
4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w
lapwso -up -p -c (15:29:29) running LAPWSO in parallel
, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
On 12.07.2015 12:31, Paresh Chandra Rout wrote:
And I have also attached some files of my system .
Still: Gavin Abo The given information is not enough to help.
1) File case.inso is under greatest suspicion, check and send
calculation. I appreciate your help in advance.
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research , Bhopal
BiFeReO6.indm
Description: Binary data
BiFeReO6.inorb
Description: Binary data
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/wien%40zeus.theochem.tuwien.ac.at/msg01069.html
].
On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote:
Dear all,
I am very new to LDA+U calculation. I set up my calculation by following
the UG manual . I ran the single point calculation successfully . But I do
not know how to check whether
].
On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote:
Dear all,
I am very new to LDA+U calculation. I set up my calculation by following
the UG manual . I ran the single point calculation successfully . But I do
not know how to check whether the U-J value applied correctly or not .
Where can I
kindly explain a little bit about the out put files whether it is correct
or I have reproduced it incorrectly ? Here I have attached the output
files. Any help would be highly appreciated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research
Chandra Rout
Indian institute of Science Education and Research Bhopal
Research Scholar
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. For standard LDA+U
calculations Emin should not be changed.
F. Tran
On Wed, 26 Aug 2015, Paresh Chandra Rout wrote:
Dear all,I want to use LDA+U method for my system . I had gone through the
set up procedure for LDA+U calculation in UG manual. But I did not
understand
how to set
sg11340.html
> ]?
>
>
> On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
>
> Dear all,
> While doing *DOS* calculation in *spin-orbit coupling *case, I encounter
> with an error with message
> running LAPW2 in parallel mode
> *calculating QTL's from parallel vectors*
> *FERMI - Er
Thank you sir. I have not followed that step. I will do it and write you
back .
On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:
> After lapw1 and BEFORE lapw2 you need:
>
> x lapwso -up -p
>
> On 09/29/2015 06:30 AM, Paresh Chandra R
but for
*x lapw2 -p -up -so -qtl * case I am face the above error.
Is there any mistake that I am making or am I missing something ? Kindly
give me some suggestion .
Thanking you in advance !
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
uot;x lapw2 -qtl -p" works differently from
> "x lapw2 -p". That "x lapw2 -p -qtl" will run only ONE job (on one
> processor), but it should use the parallel vector files (vector_1,...). I
> expect that this extends to the spin-polarized case (with -up and -dn).
>
Best luck,
>
> Martin
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> Am 22.09.2015 09:12, schrieb Paresh Chandra Rout:
>
>> Dear
case.struct file for the calculation ? If yes kindly give me some
direction to resolve the above problem .
Any help would be highly appreciated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal
in single node and with one processor like *lapw2c.* Am I
missing any parameters for parallelization in dos calculation ? Any help
would be highly appreciated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal
calculation again?
If you only want to apply U values to atoms 9 and 10, then remove atoms 11
and 12 from the inorb and indm files.
On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote:
Dear all,
I am getting Eorb=0 in case.outorbup and case.outorndn files. I had
applied U values to 9th
Yes, I intentionally put the U=0 to print the occupations .
On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann <elias.assm...@gmail.com>
wrote:
> On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote:
> > I have done it correctly or not. Any help would be highly
> > appreciated
done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal
Bi2FeIrO6_GGA_Cal.inorb
.at>
wrote:
> Nobody can help you with this information.
>
> You have to tell us exactly what you have done. List explicitly the
> commands you have used to get the DOS.
>
>
>
> Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
>
>> Dear all,
>> I am
pw1 -up -orb -p
> x lapw1 -dn -orb -p
> such that the orbital potential is also included in the Hamiltonian.
>
>
> On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:
>
> Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U
>> calculation similar
Dear all,
I have a small query. Can I do a fixed moment calculation with SOC in
Wien2k 14.2 version ?
Kind Regards
Paresh Ch Rout
Research Scholar
Indian Institute Of Science Education and Research Bhopal
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? Any
help would be highly appreciated.
w
Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal
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# this sums dos-cases 2+5 from the input above
Kindly guide me how to set the case.int file such that It will pick up all
orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra
calculation.
On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in>
ch is mentioned in the UG.
> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>
>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
> relativistic'
>
>
> On 3/2/2016 11:31 PM, P
Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol descrip
7d
8d5/2(-5/2)
9d3/2(-3/2)
10 d1/2(-1/2)
11 d1/2(1/2)
12 d3/2(3/2)
13 d5/2(5/2)
On Thu, Mar 3, 2016 at 5:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:
> Thank you
only want to use the first 4 Number of DOS-cases from total-DOS to p-O.
>
>
> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
>
> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
> file. Shall I put
> txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p
o set the input.
>
> And of course, you have to edit case.int manually and set the proper
> column values.
>
> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set for the
>> various J-
ad of the x lapw2 -qtl ... steps, you need to use the qtl
> program (x qtl )
>
> And NO: you cannot use configure_int
>
> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>
>> Thank you for the reply . I ran the following commands for the SOC pdos
>> x lapw1 -up -
lue and thus makes it
> much more difficult.
>
>
> On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I have a small query. Can I do a fixed moment calculation with SOC in
>> Wien2k 14.2 version ?
>>
>>
>>
>> Kind Regards
etics of FSM calculations
> with different M. If you get two minima, you probably can do it.
>
> On 03/29/2016 08:25 AM, Paresh Chandra Rout wrote:
>
>> My aim is to get a particular magnetic moment and its corresponding
>> energy. Which can only be done by fixing th
with mpi then you have something wrong
> with your mpi and should talk to a sys admin to check your compilation
> options and what mpi to use.
>
> This is starting to sound like you made an error in your initialization.
>
> On Sat, Sep 24, 2016 at 10:24 AM, Paresh Chandra Rout &
need different options. This has nothing to do with the mixer.
>
> On Sat, Sep 24, 2016 at 11:05 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> It works without MPI . But with MPI the problem still there.
>>
>> On Sat, Sep 24, 2016 at 9:14 PM,
tem he is using (it does not like the
> includes in W2kutils.c) so might well be a system/compiler specific issue.
>
> On Sat, Sep 24, 2016 at 9:11 AM, Lyudmila Dobysheva <lyuk...@mail.ru>
> wrote:
>
>> 24.09.2016 00:31, Paresh Chandra Rout :
>>
>> I cannot find in y
rygen, perhaps your version is
> not that accurate. You have positions such as "Z=0.2497" which almost
> certainly should be 0.25, and axes of 90.01 which I assume should be
> 90.0. When I correct these sgroup converts it to Pnma which is the known
> structure.
>
>
&g
gt; certainly should be 0.25, and axes of 90.01 which I assume should be
>> 90.0. When I correct these sgroup converts it to Pnma which is the known
>> structure.
>>
>>
>>
>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
>> pareshchan...@iise
wrong with the lapack calls on your HPC
> system, but I don't have enough information to say -- I am guessing.
>
> On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir,
>>
>> I recompiled through new SRC.
ww.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Sep 23, 2016 05:36, "Paresh Chandra Rout" <pareshchan...@iiserb.ac.in>
> wrote:
>
>> Hello Sir,
>>
>> Would you please tell me how to compile *only mixe*r with
>> the compilation options re
beginning of the line with
> W2kinit, i.e. change it to
>
> ! CALL W2kinit
>
> Then just recompile mixer and run again. There may be more information in
> the output.
>
>
> On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
the lines in seq-err.txt. If you are fluent in
> C you can probably work out what is appropriate for your HPC system.
>
> On Fri, Sep 23, 2016 at 1:43 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir,
>>
>> Here, I have attache
ree
different system, but in all cases I am getting the same error as above
just after the scf cycle-3. I have attached my case.dayfile for different
system. Any help to resolve this issue would be highly appreciated .
Kind Regards,
Paresh Chandra Rout
Research Scholar
Indian institute of Scie
r
>
> rm *.broy*
>
> -
>
> Is it reproducible when using only k-parallel setup, but no mpi ??
>
>
>
> Examine case.clmvalup/dn if you see any NANs in this file.
>
>
>
>
> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
>
>>
/apps/wien2k/14.0/lapw1cpara -up -c uplapw1.def
failed
> stop error
Kind Regards,
Paresh Chandra Rout
Research Scholar
IISERB India
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SEA
Hello Sir,
Here I have attached my case.struct files.
On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:
> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
> to check for the actual error I had started from the beg
Dear Prof. L. Marks,
I tried a lot with our HPC administrator to resolve the *mixer* *error*
problem but could not resolve the issue. Our HPC administrator want to know
what could be the reason for the warning message that I am getting in
error.file as
"
* ulimit: stack size: cannot modify
the calculation by
constructing the case.struct file using GUI but faced the same error. I
have attached error files and case.struct files below. Any suggestions
regarding the above mentioned error would be highly appreciated.
Kind Regards,
Paresh Chandra Rout
Graduate student
Indian Institute
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