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 of
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 limit
s 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, Laurence Marks > > wrote
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 <
> pareshchan...@iiserb.ac.in&
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
> wrote:
>
>> 24.09.2016 00:31, Paresh Chandra Rout :
>>
>> I cannot find in your discussion some info:
>> 1) does error repeat
u 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 attached the SRC_mixer.tgz files . Yes, the
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:
>
>> Thank you very muc
ur 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.mixer as per your suggestion b
compilation options while doing ./siteconfig_lapw and
>> then only compile mixer ?
>>
>> Kind Regards
>> Paresh
>>
>> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Thank you very much. I
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...@iiserb.ac.in> wrote:
>>
>&
> 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.
>
>
>
> On Thu, Sep 22, 2016 at
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
gt; 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:
>
>> Dear w2k users and developers,
>>
>
seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Sep 22, 2016 07:5
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
/opt/apps/wien2k/14.0/lapw1cpara -up -c uplapw1.def
failed
> stop error
Kind Regards,
Paresh Chandra Rout
Research Scholar
IISERB India
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SE
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 the magnetic moment . After
>> get
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
>> Paresh Ch Rout
>> Re
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
___
Wien mailing list
Wien@zeus.theochem.tuwie
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
rst 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),,,p3/2(3/2), relativistic&
he 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, Paresh
s
2 5 # 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.i
d 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 -p
>> x lapw1 -dn -p
>> x
se, 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-bands interactively like we ar
? Any
help would be highly appreciated.
w
Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo
n -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 way what I had done for GGA . The PDOS f
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 facing a problem in GGA+U calculation as
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
Yes, I intentionally put the U=0 to print the occupations .
On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann
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 . Here I am attaching the
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
.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
>
>
> On 10/8/2015 11:21 AM,
help
would be highly appreciated .
Kind regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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
wrote:
> After lapw1 and BEFORE lapw2 you need:
>
> x lapwso -up -p
>
> On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote:
>
>> First of all tha
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 - Error*
> 0.201u 0.051
y 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 B
t; 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 all,
>>
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
rks 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).
>
>
> On 9/19/2015 8:
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
rb and do the scf 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
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
respond to natorb of 4. The last two "U J" values are both 0, so
>> you are just doing an LDA calculation on atoms 11 and 12 [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html
>> ].
>>
>>
>> On 8/27/2015 11:17 AM, Paresh Chandra Ro
p://www.mail-archive.com/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 ca
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
___
Wien
ard 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
>>
Chandra Rout
Indian institute of Science Education and Research Bhopal
Research Scholar
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com
>
> You need to click the " Generate k-mesh using XCrysden" button in w2web or
> select in the top menu of XCrySDen File->Open WIEN2k ...->Select k-path.
> Then, save in .klist format.
>
>
> On 7/20/2015 5:58 AM, Paresh Chandra Rout wrote:
>
> Dear Alpa,
>
whether the generated
file format is fine or not.
On Mon, Jul 20, 2015 at 11:26 AM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:
> Thanks Alpa . I will follow your suggestion and reply back to you If any
> problem occurs .
>
> On Mon, Jul 20, 2015 at 11:10 AM, Alp
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
indicate
high symmetry symmetry points along with the bands. Any help would be
highly appreciated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research Bhopal
___
Wien mailing list
Wien
].
>
>
> 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*
, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva 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 g
g messages, NaN values, or *** values. Did you compile with
> -traceback?
>
>
> On 7/11/2015 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 wallc
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
&g
usersguide on page 47, where a
>> spin-polarized calculation is followed by a spin-orbit calculation (and not
>> the other way around).
>>
>> Using WIEN2k 14.2 with clmchange.f fix [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html
>> ]?
&g
_mpi,
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 Researc
-- Forwarded message --
From: Paresh Chandra Rout
Date: Thu, Jul 9, 2015 at 2:27 PM
Subject: Error in SOC Calculation
To: wien@zeus.theochem.tuwien.ac.at
Dear all,
I am very new to WIEN2k . I was doing a spin-orbit calculation for a
transition metal oxide compound. I followed
iated .
Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science education and Research, Bhopal
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
59 matches
Mail list logo