Re: [Wien] K-points for Band structure

2015-07-19 Thread Paresh Chandra Rout
. 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

[Wien] UP spin and DN spin occupation

2015-10-08 Thread Paresh Chandra Rout
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

Re: [Wien] UP spin and DN spin occupation

2015-10-08 Thread Paresh Chandra Rout
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 > >

[Wien] Error in spin orbit coupling calculation

2015-07-10 Thread Paresh Chandra Rout
, 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

Re: [Wien] Error in spin orbit coupling calculation

2015-07-11 Thread Paresh Chandra Rout
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

[Wien] Error in SOC Calculation

2015-07-09 Thread Paresh Chandra Rout
. 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: http

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
]. 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

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
/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

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
, 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

[Wien] DFT+U

2015-08-27 Thread Paresh Chandra Rout
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

Re: [Wien] DFT+U

2015-08-27 Thread Paresh Chandra Rout
/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

Re: [Wien] DFT+U

2015-08-27 Thread Paresh Chandra Rout
]. 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

[Wien] Eorb =0 in LDA+U case.outputfiles

2015-08-28 Thread Paresh Chandra Rout
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

[Wien] Emin cutoff energy

2015-08-26 Thread Paresh Chandra Rout
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

Re: [Wien] Emin cutoff energy

2015-08-26 Thread Paresh Chandra Rout
. 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

Re: [Wien] SOC DOS Error

2015-09-28 Thread Paresh Chandra Rout
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

Re: [Wien] SOC DOS Error

2015-09-29 Thread Paresh Chandra Rout
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

[Wien] SOC DOS Error

2015-09-28 Thread Paresh Chandra Rout
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

Re: [Wien] x lapw2 parallel problem

2015-09-19 Thread Paresh Chandra Rout
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). >

Re: [Wien] Error in init_lapw

2015-09-23 Thread Paresh Chandra Rout
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

[Wien] Error in init_lapw

2015-09-22 Thread Paresh Chandra Rout
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

[Wien] x lapw2 parallel problem

2015-09-19 Thread Paresh Chandra Rout
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

Re: [Wien] Eorb =0 in LDA+U case.outputfiles

2015-08-28 Thread Paresh Chandra Rout
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

Re: [Wien] Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
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

[Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
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

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout
.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

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-25 Thread Paresh Chandra Rout
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

[Wien] Fixed Moment with SOC

2016-03-25 Thread Paresh Chandra Rout
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] SOC PDOS

2016-03-01 Thread Paresh Chandra Rout
? 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

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
# 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>

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
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

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
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

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout
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

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
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-

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
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 -

Re: [Wien] Fixed Moment with SOC

2016-03-29 Thread Paresh Chandra Rout
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

Re: [Wien] Fixed Moment with SOC

2016-03-29 Thread Paresh Chandra Rout
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

Re: [Wien] SRC_mixer files

2016-09-24 Thread Paresh Chandra Rout
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 &

Re: [Wien] SRC_mixer files

2016-09-24 Thread 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,

Re: [Wien] SRC_mixer files

2016-09-24 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-23 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-23 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-23 Thread Paresh Chandra Rout
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.

Re: [Wien] error in SCF calculation

2016-09-23 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-23 Thread Paresh Chandra Rout
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: >

Re: [Wien] SRC_mixer files

2016-09-23 Thread Paresh Chandra Rout
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

[Wien] error in SCF calculation

2016-09-22 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-22 Thread Paresh Chandra Rout
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: > >>

[Wien] Error in LAPW1

2016-09-19 Thread Paresh Chandra Rout
/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 SEA

Re: [Wien] error in SCF calculation

2016-09-22 Thread Paresh Chandra Rout
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

Re: [Wien] error in SCF calculation

2016-09-22 Thread Paresh Chandra Rout
has 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 > > >

[Wien] Mixer Error

2016-09-28 Thread Paresh Chandra Rout
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

[Wien] Parallel LAPW1 Error

2016-10-18 Thread Paresh Chandra Rout
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