Re: [Wien] DOS with Spin-orbit coupling

[susanta mohanta]

Thank you Prof. Blaha for your prompt response. I actually meant x lapwso
(and inadvertently typed palwso ).

with sincere regards
Susanta

On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha  wrote:

> Hi,
>
> I guess you mean   lapwso   when you typedpalwso.
>
>
> when you runx lapwso -hyou can see all possible allowed switches.
>
> -dn is not allowed.
>
> In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins
> are always considered.
>
> A "better" switch would be   -sp, just indicating spinpolarization, but we
> opted for   -up to indicate that the system in spinpolarized and when you
> look into lapwso.def you will see both, vspup and dn is listed.
>
>
> When you runx lapwso -dn   the script neglects   -dn and uses
> case.vsp (i.e. a non-spinpolarized potential), which does not exist in a
> spinpolarized calculation.
>
> So there is no error (in the program).
>
>
> Am 07.02.2024 um 11:16 schrieb susanta mohanta:
>
> Dear Prof Blaha and wien2k users.
>   I am facing a
> problem while plotting dos with so. For up spin, all the commands are
> running but for dn spin
> x palwso -dn
>
> I am getting an error like
>  ERROR IN OPENING UNIT:  18
> FILENAME:
>  CeMg_3.vsp
>
>
>
>  STATUS: old  FORM:formatted
> OPEN FAILED
> 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> N.B: For dn spin all the steps are also not visible in interactive mode. I
> am using wien2k 23.1 version. In older versions, this problem was not
> there. I have checked the .vsp files and present for both spins. Any help
> in this regards would be appreciated.
>
> with regards
> Susanta
>
>
> *Dr. Susanta Kumar Mohanta*
> Assistant Professor in Physics
> Dept. of Basic Sciences
> Government College of Engineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
>
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> --
> ---
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> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
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-- 
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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[Wien] DOS with Spin-orbit coupling

[susanta mohanta]

Dear Prof Blaha and wien2k users.
  I am facing a problem
while plotting dos with so. For up spin, all the commands are running but
for dn spin
x palwso -dn

I am getting an error like
 ERROR IN OPENING UNIT:  18
FILENAME:
 CeMg_3.vsp



 STATUS: old  FORM:formatted
OPEN FAILED
0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

N.B: For dn spin all the steps are also not visible in interactive mode. I
am using wien2k 23.1 version. In older versions, this problem was not
there. I have checked the .vsp files and present for both spins. Any help
in this regards would be appreciated.

with regards
Susanta


*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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Re: [Wien] Compilation problem due to not able to find path for mkl libraries

[susanta mohanta]

try with these options. it may work.

 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O1 -traceback


current:LDFLAGS:$(FOPT)
-L/opt/intel/composerxe-2011.3.174/compiler/lib/intel64 -shared-intel
-lsvml -openmp -lpthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -lmkl_rt
-lsvml -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lm



On Wed, Feb 12, 2014 at 5:41 PM, shamik chakrabarti wrote:

> Dear Wien2k users,
>
>   We are trying to install wien2k version 13 in our system. During
> compilation we are getting stuck due to an error message:
>
> *ld: can not able to find lmkl_lpthread.so*
>
> we have taken the following measure but get no success so far:
> (1) checked the correctness of mkl library path in .bash_profile directory
> (2) have done "ldconfig" once
> (3) have converted "pthread" to "lpthread" in linker flag options
>
> I know that these are basically OS based questions rather than of problems
> regarding wien2k itself, but if still there will be any response that will
> be helpful for us.
>
> Thanks in advance.
>
> with regards,
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
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Re: [Wien] shell decomposed hyperfine field!

[susanta mohanta]

thanks a lot for your suggestion.


On Wed, Oct 2, 2013 at 5:52 PM, Peter Blaha wrote:

> It can be done only in a bit tedious way.
>
> After an scf calculation, modify case.inc  and put only the desired core
> state (e.g 1s) for your atom of interest.
> x lcore -up / -dn
> x mixer
> and check the core contribution in scfm.
>
> Then redo it with 1s + 2s, 
>
> Remember, at the end if this procedure, your case.clmsum file will be very
> wrong, so restore the saved calculation before continuing.
>
> Am 02.10.2013 08:27, schrieb susanta mohanta:
>
>> Dear Prof. Stefaan Cottenier and wien2k user,
>>
>> I have a basic question regarding the hyperfine field calculations.
>> Although we
>> get the core and valence contribution (orbital and spin-dipolar in u+so
>> cases) to
>> the hyperfine fields, how do I get the shell decomposed values; i.e. 1s,
>> 2s, 3s etc values.
>>
>> Bluger and company have calculated the shell decomposed values (PRB 35,
>> 3271 (1987)). Is
>> it possible to get details about these contributions from Wien2k also ?
>> If yes then how ?
>> Which standard files contains information regarding these values ?
>>
>> Any suggestion in this regard will be highly useful.
>> Thanking you in advance.
>>
>> Susanta
>>
>>
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>>
>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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Re: [Wien] shell decomposed hyperfine field!

[susanta mohanta]

thanks a lot for your prompt reply.

sincere regards
Susanta


On Wed, Oct 2, 2013 at 12:15 PM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:

>
>  I have a basic question regarding the hyperfine field calculations.
>> Although we get the core and valence contribution (orbital and
>> spin-dipolar in u+so cases) to the hyperfine fields, how do I get the
>> shell decomposed values; i.e. 1s, 2s, 3s etc values.
>>
>> Bluger and company have calculated the shell decomposed values (PRB
>> 35, 3271 (1987)). Is it possible to get details about these
>> contributions from Wien2k also ? If yes then how ? Which standard
>> files contains information regarding these values ?
>>
>
> It is possible with wien2k, we did such an analysis several years ago (
> http://dx.doi.org/10.1103/**PhysRevB.74.014409,
>  Tab. VII). This information is not in the standard output files, however.
> I don't remember how exactly we did it, probably by inserting some extra
> write statements in the loop that leads to :HFFxxx.
>
> I suggest you look into the source code of mixer for the place where :HFF
> is written to case.scfm (unit 21), and work backwards from there on to find
> the loop where it sums over the different shells.
>
> Stefaan
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[Wien] shell decomposed hyperfine field!

[susanta mohanta]

Dear Prof. Stefaan Cottenier and wien2k user,

I have a basic question regarding the hyperfine field calculations.
Although we
get the core and valence contribution (orbital and spin-dipolar in u+so
cases) to
the hyperfine fields, how do I get the shell decomposed values; i.e. 1s,
2s, 3s etc values.

Bluger and company have calculated the shell decomposed values (PRB 35,
3271 (1987)). Is
it possible to get details about these contributions from Wien2k also ? If
yes then how ?
Which standard files contains information regarding these values ?

Any suggestion in this regard will be highly useful.
Thanking you in advance.

Susanta
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[Wien] Total DOS with spin orbit calculations ?

[susanta mohanta]

You just excluding the interstitial DOS by adding individual atoms and
hence not matching exactly.

On Fri, Feb 1, 2013 at 6:38 PM, SANJAY KUMAR SINGH wrote:

> Respected Prof. Peter Blaha Sir and All wien2k Users, Greetings!
>
> As you all know that, only one band structure obtained with  SOC+LSDA+U
> calculation.
> But what about density of states. Is DOS comes in  combined (up+dn) form
> or separately.
> Actually, I am facing a problem that, when i am calculating and comparing
> total dos of compound with total dos of individual atoms then there is
> difference in total dos i.e it shows higher peak (Total DOS of compound)
> then the sum of individual  total dos of atom. I thing it should be equal.
> I am Calculating band structure and  total DOS with LSDA+U+SOC in NaCl
> phase of binary compound.Please comment on my issue.
>
>
> Thanks and regards,
>
> Sanjay
>
>
>
>
> *"DO HELP WHO NEED HELP"*
>
> *
>
> *
>
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>
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>
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[Wien] Help

[susanta mohanta]

You can use Ubuntu, Fedora, RedHat, openSUSE, etc. It works perfectly fine
with any of these. It should work on any linux distribution.

On Wed, Dec 5, 2012 at 2:14 PM, mourad boujnah wrote:

> Hello
> Thank you for the answer, but I want to give me the name of the ideal
> linux with by which you are working.
> Cordially.
>
>
> 2012/12/5 Gavin Abo 
>
>>  Some advice:
>>
>> Use a 64 bit linux that you're familiar with.
>>
>> Intel supports only some linux distributions for their Intel Fortran
>> compiler as listed in their release notes.  For the latest 2013 release
>> notes, go to:
>>
>>
>> http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2013-release-notes/
>>
>> On 12/4/2012 2:10 AM, mourad boujnah wrote:
>>
>> Dear WIEN2K users,
>>
>> please Wath is the ideal linux system to installing wien2k code.
>>
>> cordially
>>
>> --
>> Mourad BOUJNAH
>> PhD Student in laboratory of magnetism and physics of high energy
>> Faculty of Sciences in Rabat - Morocco
>> Tel: *+212 **677316706*
>> Email: *boujnah.mourad at gmail.com*
>>
>>
>>
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[Wien] lapw2.def failed ???

[susanta mohanta]

It's difficult always to stop at the final cycle manually. The second
method also does not help.

On Mon, Jun 25, 2012 at 7:59 PM, susanta mohanta wrote:

> thanks to both  Lyudmila Dobysheva and Gavin Abo for your suggestions. I
> am
> trying these fixes.
>
> with regards
> susanta
>
>
> On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo  wrote:
>
>>  Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
>>
>> You might try and see if it resolves the error. The fix was described at:
>>
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
>>
>>
>> On 6/24/2012 11:12 PM, susanta mohanta wrote:
>>
>> Dear Prof. P. Blaha and wien2k users,
>>
>> we are facing a strange kind of problem in 3*3*3 (2*2*2 case
>> also)supercell calculation of
>> antiferromagnetic Cr. The system shows an error like this
>>
>> >   stop error
>>
>> error: command   /home/mishra/wien2k/lapw2 uplapw2.def   failed
>> 2.808u 0.184s 0:02.00 149.0% 0+0k 0+968io 0pf+0w
>>   0.775463595415941754.996137720228755.043014519304
>> >   lapw2 -up(23:58:22)  WARNING: EF not accurate, new 
>> > emin,emax,NE-min,NE-max  0.775463587848595
>> >   lapw1  -dn   (23:57:00) 336.505u 3.180s 1:21.52 416.6%   0+0k 
>> > 0+166840io 0pf+0w
>> >   lapw1  -up   (23:55:40) 338.905u 3.136s 1:19.75 428.8%   0+0k 
>> > 0+166816io 0pf+0w
>> :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
>> >   lapw0(23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w
>>
>> cycle 54 (Sun Jun 24 23:55:12 IST 2012)  (347/46 to go)
>>
>> :CHARGE convergence:  1 0.001 -.736
>> :ENERGY convergence:  1 0.0001 .9145
>> >   mixer(23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w
>> >   lcore -dn(23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 
>> > 0pf+0w
>> >   lcore -up(23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 
>> > 0pf+0w
>> 61.439u 1.900s 0:16.99 372.7%0+0k 0+4488io 0pf+0w
>>   0.775465728942304754.996318253305755.043195022568
>> >   lapw2 -dn(23:54:54)  WARNING: EF not accurate, new 
>> > emin,emax,NE-min,NE-max  0.775465721374979
>> 62.315u 2.016s 0:16.99 378.5%0+0k 0+4488io 0pf+0w
>>   0.775465728942304754.996318253305755.043195022568
>> >   lapw2 -up(23:54:37)  WARNING: EF not accurate, new 
>> > emin,emax,NE-min,NE-max  0.775465721374979
>> >   lapw1  -dn   (23:53:17) 334.468u 3.092s 1:19.74 423.3%   0+0k 
>> > 0+166824io 0pf+0w
>> >   lapw1  -up   (23:51:57) 337.681u 2.816s 1:19.95 425.8%   0+0k 
>> > 0+166832io 0pf+0w
>> >   lapw0(23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w
>>
>> cycle 53 (Sun Jun 24 23:51:30 IST 2012)  (348/47 to go)
>>
>>
>>
>> Though the system seems to be converging completely, the error comes at
>> the last cycle.
>>
>> The problem is only seen in the latest version of wien2k, there is no
>> problem in the older version,
>> even those had published. I have attached the struct file. My IFORT
>> version is 11.1.072.
>>
>> We are unable to figure out the reason behind it ? The shown case shows
>> EF not accurate warnig,
>> but even if the warning is not there the problem arises at the end as
>> shown. we have played with various input
>> parameters like RMT, RKMAX, but problem still persists.
>>
>> Any suggestions will be helpful.
>>
>> Thank you and kind regards
>> Susanta
>>
>>
>>
>>
>>
>>
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[Wien] lapw2.def failed ???

[susanta mohanta]

thanks to both  Lyudmila Dobysheva and Gavin Abo for your suggestions. I am
trying these fixes.

with regards
susanta

On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo  wrote:

>  Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
>
> You might try and see if it resolves the error. The fix was described at:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
>
>
> On 6/24/2012 11:12 PM, susanta mohanta wrote:
>
> Dear Prof. P. Blaha and wien2k users,
>
> we are facing a strange kind of problem in 3*3*3 (2*2*2 case
> also)supercell calculation of
> antiferromagnetic Cr. The system shows an error like this
>
> >   stop error
>
> error: command   /home/mishra/wien2k/lapw2 uplapw2.def   failed
> 2.808u 0.184s 0:02.00 149.0%  0+0k 0+968io 0pf+0w
>   0.775463595415941754.996137720228755.043014519304
> >   lapw2 -up (23:58:22)  WARNING: EF not accurate, new 
> > emin,emax,NE-min,NE-max  0.775463587848595
> >   lapw1  -dn(23:57:00) 336.505u 3.180s 1:21.52 416.6%   0+0k 
> > 0+166840io 0pf+0w
> >   lapw1  -up(23:55:40) 338.905u 3.136s 1:19.75 428.8%   0+0k 
> > 0+166816io 0pf+0w
> :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
> >   lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w
>
> cycle 54  (Sun Jun 24 23:55:12 IST 2012)  (347/46 to go)
>
> :CHARGE convergence:  1 0.001 -.736
> :ENERGY convergence:  1 0.0001 .9145
> >   mixer (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w
> >   lcore -dn (23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 0pf+0w
> >   lcore -up (23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 0pf+0w
> 61.439u 1.900s 0:16.99 372.7% 0+0k 0+4488io 0pf+0w
>   0.775465728942304754.996318253305755.043195022568
> >   lapw2 -dn (23:54:54)  WARNING: EF not accurate, new 
> > emin,emax,NE-min,NE-max  0.775465721374979
> 62.315u 2.016s 0:16.99 378.5% 0+0k 0+4488io 0pf+0w
>   0.775465728942304754.996318253305755.043195022568
> >   lapw2 -up (23:54:37)  WARNING: EF not accurate, new 
> > emin,emax,NE-min,NE-max  0.775465721374979
> >   lapw1  -dn(23:53:17) 334.468u 3.092s 1:19.74 423.3%   0+0k 
> > 0+166824io 0pf+0w
> >   lapw1  -up(23:51:57) 337.681u 2.816s 1:19.95 425.8%   0+0k 
> > 0+166832io 0pf+0w
> >   lapw0 (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w
>
> cycle 53  (Sun Jun 24 23:51:30 IST 2012)  (348/47 to go)
>
>
>
> Though the system seems to be converging completely, the error comes at
> the last cycle.
>
> The problem is only seen in the latest version of wien2k, there is no
> problem in the older version,
> even those had published. I have attached the struct file. My IFORT
> version is 11.1.072.
>
> We are unable to figure out the reason behind it ? The shown case shows EF
> not accurate warnig,
> but even if the warning is not there the problem arises at the end as
> shown. we have played with various input
> parameters like RMT, RKMAX, but problem still persists.
>
> Any suggestions will be helpful.
>
> Thank you and kind regards
> Susanta
>
>
>
>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] lapw2.def failed ???

[susanta mohanta]

Dear Prof. P. Blaha and wien2k users,

we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell
calculation of
antiferromagnetic Cr. The system shows an error like this

>   stop error

error: command   /home/mishra/wien2k/lapw2 uplapw2.def   failed
2.808u 0.184s 0:02.00 149.0%0+0k 0+968io 0pf+0w
  0.775463595415941754.996137720228755.043014519304
>   lapw2 -up   (23:58:22)  WARNING: EF not accurate, new 
> emin,emax,NE-min,NE-max  0.775463587848595
>   lapw1  -dn  (23:57:00) 336.505u 3.180s 1:21.52 416.6%   0+0k 
> 0+166840io 0pf+0w
>   lapw1  -up  (23:55:40) 338.905u 3.136s 1:19.75 428.8%   0+0k 
> 0+166816io 0pf+0w
:FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
>   lapw0   (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w

cycle 54(Sun Jun 24 23:55:12 IST 2012)  (347/46 to go)

:CHARGE convergence:  1 0.001 -.736
:ENERGY convergence:  1 0.0001 .9145
>   mixer   (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w
>   lcore -dn   (23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 0pf+0w
>   lcore -up   (23:55:11) 0.036u 0.008s 0:00.04 75.0%  0+0k 0+856io 0pf+0w
61.439u 1.900s 0:16.99 372.7%   0+0k 0+4488io 0pf+0w
  0.775465728942304754.996318253305755.043195022568
>   lapw2 -dn   (23:54:54)  WARNING: EF not accurate, new 
> emin,emax,NE-min,NE-max  0.775465721374979
62.315u 2.016s 0:16.99 378.5%   0+0k 0+4488io 0pf+0w
  0.775465728942304754.996318253305755.043195022568
>   lapw2 -up   (23:54:37)  WARNING: EF not accurate, new 
> emin,emax,NE-min,NE-max  0.775465721374979
>   lapw1  -dn  (23:53:17) 334.468u 3.092s 1:19.74 423.3%   0+0k 
> 0+166824io 0pf+0w
>   lapw1  -up  (23:51:57) 337.681u 2.816s 1:19.95 425.8%   0+0k 
> 0+166832io 0pf+0w
>   lapw0   (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w

cycle 53(Sun Jun 24 23:51:30 IST 2012)  (348/47 to go)



Though the system seems to be converging completely, the error comes at the
last cycle.

The problem is only seen in the latest version of wien2k, there is no
problem in the older version,
even those had published. I have attached the struct file. My IFORT version
is 11.1.072.

We are unable to figure out the reason behind it ? The shown case shows EF
not accurate warnig,
but even if the warning is not there the problem arises at the end as
shown. we have played with various input
parameters like RMT, RKMAX, but problem still persists.

Any suggestions will be helpful.

Thank you and kind regards
Susanta
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[Wien] Re : Need Help to install wien2k

[susanta mohanta]

As par Prof. Laurence remark, please check the corresponding files, and one
more thing I had forgotten to mention is that
have you edited .bashrc according to your installed version ? and also put
those properly while compilation.

2012/1/19 Gavin Abo 

>  Most likely, the problem is that you used Susanta's ifort 11 .bashrc and
> compiler options instead of that for ifort 12 (fortran composexe 2011
> update 3).  You cannot mix the two.  Reread my previous post on how to set
> .bashrc and compiler options for ifort 12.
>
> Gavin
> Ph.D. Student
>
>
> On 1/18/2012 1:35 PM, SANJAY KUMAR SINGH wrote:
>
> Respected Gavin Abo, Gaku Eguchi and Susanta Sir,
>
>  First of all I am very grateful to you all for kind and quick reply.
> I installed Intel frotran composerxe 2011 update 3 acording to  Dr. Gavin
> Abo.
> And I edited .bashrc and compiler options according to Dr.Susanta but
> still I am getting error as given bellow
>
>  SRC_afminput/afminput
>
> WARNING: no executable found in SRC_aim. Check compile.msg in this
> directory
>
>   SRC_arrows/arrows
>
>   SRC_broadening/broadening
>
>   SRC_cif2struct/cif2struct
>
>   SRC_clmaddsub/clmaddsub
>
>   SRC_clmcopy/clmcopy
>
> WARNING: no executable found in SRC_dipan. Check compile.msg in this
> directory
>
>   SRC_dstart/dstart
>
>   SRC_eosfit/eosfit
>
>   SRC_eosfit6/eosfit6
>
>   SRC_filtvec/filtvec
>
>   SRC_filtvec/filtvecc
>
>   SRC_initelnes/initelnes
>
>   SRC_initxspec/initxspec
>
>   SRC_irrep/irrep
>
>   SRC_joint/joint
>
>   SRC_kgen/kgen
>
>   SRC_kram/kram
>
>   SRC_lapw0/lapw0
>
> WARNING: no executable found in SRC_lapw1. Check compile.msg in this
> directory
>
> WARNING: no executable found in SRC_lapw2. Check compile.msg in this
> directory
>
>   SRC_lapw3/lapw3
>
>   SRC_lapw3/lapw3c
>
>   SRC_lapw5/lapw5
>
>   SRC_lapw5/lapw5c
>
>   SRC_lapw7/lapw7
>
>   SRC_lapw7/lapw7c
>
> WARNING: no executable found in SRC_lapwdm. Check compile.msg in this
> directory
>
> WARNING: no executable found in SRC_lapwso. Check compile.msg in this
> directory
>
>   SRC_lcore/lcore
>
>   SRC_lorentz/lorentz
>
>   SRC_lstart/lstart
>
> WARNING: no executable found in SRC_mini. Check compile.msg in this
> directory
>
>   SRC_mixer/mixer
>
>   SRC_nn/nn
>
>   SRC_optic/optic
>
>   SRC_optic/opticc
>
>   SRC_optimize/optimize
>
>   SRC_orb/orb
>
> WARNING: no executable found in SRC_pairhess. Check compile.msg in this
> directory
>
> WARNING: no executable found in SRC_qtl. Check compile.msg in this
> directory
>
>   SRC_reformat/reformat
>
>   SRC_sgroup/sgroup
>
>   SRC_spacegroup/spacegroup
>
>   SRC_spaghetti/spaghetti
>
>   SRC_sumpara/sumpara
>
>   SRC_supercell/supercell
>
>   SRC_symmetry/symmetry
>
>   SRC_symmetso/symmetso
>
>   SRC_telnes2/telnes2
>
>   SRC_tetra/tetra
>
>   SRC_txspec/txspec
>
>   SRC_w2web/w2web
>
> cp: `SRC_w2web/w2web' and `/home/sanjay/WIEN2K/w2web' are the same file
>
> WARNING: no executable found in SRC_structeditor/SRC_ncmsymmetry. Check
> compile.msg in this directory
>
>   SRC_structeditor/SRC_readwrite/readwrite
>
>   SRC_structeditor/SRC_struct2mol/struct2mol
>
>   SRC_structeditor/SRC_structgen/structgen
>
>
>
> done.
>
>
>
> Compile time errors (if any) were:
>
> SRC_aim/compile.msg:make[1]: *** [aim] Error 1
>
> SRC_aim/compile.msg:make: *** [real] Error 2
>
> SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
>
> SRC_aim/compile.msg:make: *** [complex] Error 2
>
> SRC_dipan/compile.msg:make: *** [dipan] Error 1
>
> SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
>
> SRC_lapw1/compile.msg:make: *** [real] Error 2
>
> SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
>
> SRC_lapw1/compile.msg:make: *** [complex] Error 2
>
> SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
>
> SRC_lapw2/compile.msg:make: *** [real] Error 2
>
> SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
>
> SRC_lapw2/compile.msg:make: *** [complex] Error 2
>
> SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
>
> SRC_lapwdm/compile.msg:make: *** [real] Error 2
>
> SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
>
> SRC_lapwdm/compile.msg:make: *** [complex] Error 2
>
> SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
>
> SRC_mini/compile.msg:make: *** [mini] Error 1
>
> SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
>
> SRC_qtl/compile.msg:make: *** [qtl] Error 1
>
> SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
>
> SRC_structeditor/compile.msg:make: *** [all] Error 2
>
> SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error
> 1
>
>
>  Dear All
> Please suggest any idea to resolve this problem.
> It will be very helpful to me.
> I am waiting for your help.
>
>  With Regards,
>
>
> *SANJAY KUMAR SINGH*
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
>  Mobile : +91-9229979962
> PHONE  : +91-751-2442781  (Office)
> FAX  : +91-751-2442784
>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus

[Wien] Need Help to insstall wien2k

[susanta mohanta]

here I am providing you my .bashrc and compilation options.

 BABEL_DIR=/root/Babel/babel-1.1

export BABEL_DIR

#

PATH="/opt/intel/Compiler/11.1/072/bin/intel64:${PATH}"

PATH="/opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvars64.sh:${PATH}"



 #

MANPATH="/opt/intel/Compiler/11.1/072/man:${MANPATH}"

export MANPATH

#

LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/lib/intel64:${LD_LIBRARY_PATH}"


LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/idb/lib/intel64:${LD_LIBRARY_PATH}"


LD_LIBRARY_PATH="/opt/intel/Compiler/11.1/072/mkl/lib/em64t:${LD_LIBRARY_PATH}"


export LD_LIBRARY_PATH

#


 INCLUDE="/opt/intel/Compiler/11.1/072/include:${INCLUDE}"

INCLUDE="/opt/intel/Compiler/11.1/072/mkl/include:${INCLUDE}"

export INCLUDE

#

INTEL_LICENSE_FILE="/opt/intel/licenses"

export INTEL_LICENSE_FILE


compiler options:

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback

current:LDFLAGS:-L/opt/intel/Compiler/11.1/072/lib/intel64 -lsvml -openmp
-lpthread

current:R_LIBS:-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread

please see the Gerhard's compilation notes carefully. Though Composer XE
2011 compiles properly, I prefer a lower version like 11.1.072

Please configure according to your PC and operating system.

regards
susanta

2012/1/18 SANJAY KUMAR SINGH 

> Respected Prof. Peter Blaha and all wien2k users,
>
> I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE
> 2011 update 1 has been installed.
> I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M CPU @
> 2.2 GHz 3 GB RAM 64 bit operating system.
> Can any one guide me to give correct settings in .bashrc and settings in
> compilations.
> I am waiting for your kind response.
>  I will be very grateful to you all.
>
> With Regards,
>
>
>
> *SANJAY KUMAR SINGH*
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
>  Mobile : +91-9229979962
> PHONE  : +91-751-2442781  (Office)
> FAX  : +91-751-2442784
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] (no subject)

[susanta mohanta]

Dear mauna,
1) You can reduce the R0 values for corresponding atom(s) in the
case.struct files to get rid of the R0 problem.
2) You need a lower energy cutoff to reduce the core leakage.

check also the RMT values, whether your RMT spheres are touching ?
touching spheres will not work in APW+lo method.

with regards
susanta

2011/12/30 Mouna Mesbahi 

> Hello ;
> I am running wien version 11 on a machine of type dell N5010 , fortran
> compiler pgf and math libraries gcc.
> I'm working on a spinel structure CuCrZrSe4 and I have a problem with it
> lstart m'affiche: Commandline: x lstart-up
> Program input is: "13 -6.0"
>
>*SELECT XCPOT:
>recommended: 13: GGA-PBE (Perdew-Burke-Ernzerhof 96)
>  5: LSDA
> 11: WC-GGA (Wu-Cohen 2006)
> 19: PBEsol-GGA (Perdew et al. 2008)
>SELECT ENERGY core and valence to Separate states:
>recommended: -6.0 Ry (check How Much core charge leaks out of MT-sphere
> )
>Alternatively: Specify charge localization
>(between 0.97 and 1.0) to select core state
>
> WARNING: R0 for an atom Z = 29.00 too big
>
>
> WARNING: R0 for atom Z = -2 24.00 too big
>
>
> WARNING: R0 for atom Z = 40.00 -3 too big
>
>
> : WARNING: CORE 0667 Zr electrons leak out of MT-sphere!!
> : WARNING: touch. LCOR and run scf-cycle overlap with core density
> : WARNING: Gold: rerun lstart with lower E-core separation energy
>
> WARNING: R0 for atom Z = -4 34.00 too big
>
> lstart ENDS
> 0.028 0.498u 0:00.60 85.0% 0 +0 k 0 2320 1768 13PF io w*
>
> even though I changed in the second stage R0 de'initialisation "view
> outputnn" as shown.
> When I run SCF-cycle it stops at uplapw1 it displays:
> *Error in LAPW1
>   SELECT - no energy limits found for L = 0
>   SELECT - E-E-top bottom -10.31100 -200.0*
> Please I really need your help and thank you in advance
> cordially mouna Mesbahi
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] k point parallel mode

[susanta mohanta]

Thanks for this suggestions. I am using ifort (version 12 update 3) and
mkl. i am trying to make the .machine file
for k point parallel mode and inform you if any problem persists.

On Fri, Dec 30, 2011 at 5:32 PM, Laurence Marks wrote:

> A comment on Peter''s comment. OMP_NUM_THREADS might have an effect,
> but the parameter is really MKL_NUM_THREADS if you are using Intel's
> mkl library -- and even then the compiler makes it's own decisions
> about how many it will use and this varies with version of the
> compiler (and probably what one has to set).
>
> Also...many of these things depend upon exactly what is in your
> computer, e.g. memory speed, bus speed as well as what else is
> running. Best is to do your own benchmarks, e.g. see
> http://www.wien2k.at/reg_user/benchmark/. For instance, while on older
> computers Intel's hyperthreading was not good much to my surprise when
> I tried it (by accident) on a recent dual hex-core machine it was
> quite reasonable.
>
> N.B., the same holds for mpi -- very hardware and software dependent
> in my experience.
>
> On Fri, Dec 30, 2011 at 5:44 AM, Peter Blaha
>  wrote:
> >> To "make" the file, you use an editor (nothing more or less) and putthe
> >> file in the directory where you are running the job. I have notlooked,
> but
> >> there is probably something in w2web to do this.
> >> N.B., the code does not use OMP anywhere (at present) so this will notdo
> >> anything.
> >
> >
> > Just a small correction: If you are using the mkl, OMP_NUM_THREADS will
> have
> > an
> > effect in the diagonalization part of lapw1 (which is often the main part
> > anyway).
> >
> > However, while OMP_NUM_THREADS = 2 is quite effective and speeds up the
> > diagonalization
> > significantly, =4 is far less efficient and = 6 is usually useless.
> >
> > PS: On a 6 core machine you should run ONLY 6 jobs at the same time (or 3
> > k-parallel
> > jobs with OMP_NUM_THREADS=2) !!!
> > Intels "hyperthreading", which mimics "12 processors" to you, should
> even be
> > switched
> > off (BIOS), because it will slow down the jobs.
> >
> >
> >
> > --
> > -
> > Peter Blaha
> > Inst. Materials Chemistry, TU Vienna
> > Getreidemarkt 9, A-1060 Vienna, Austria
> > Tel: +43-1-5880115671
> > Fax: +43-1-5880115698
> > email: pblaha at theochem.tuwien.ac.at
> > -
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] k point parallel mode

[susanta mohanta]

Dear Prof. Blaha and Wien2k Users,

   I am running wien2k on a intel i7 PC (6core 12 Processors) with
Fedora linux.
The program is using maximum six processors at a time. I think, I have to
do k point
parallel configuration to use all the processors for a single program. I
have tried with
OMP_NUM_THREADS (1 to 12), it did not work. Any suggestion how to make
.machine
(though example is there but where to make) file
and which files needs to be edited (or created) for k point parallel mode
will be helpful. I have
gone through the user guide and checked in the mailing list, but could not
find thing that could
help me.

 Wish you all a very happy new year in advance.

with sincere regards
susanta
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[Wien] core dumped

[susanta mohanta]

thanks for this link.

2011/11/11 Maxim Rakitin 

>  Try this link:
> http://registrationcenter-download.intel.com/akdlm/irc_nas/2096/l_fcompxe_2011.3.174.tgz.
> I hope it's not prohibited in the mailing list to publish links to the
> Intel compilers.
>
> Actually you can follow the link which Intel sent you after the
> registration, then select a product and http-type of download. After that
> click download now, but cancel pop-up window. Now you are able to select
> the version of the Fortran compiler to download:
>
>
> Maxim
>
> 11.11.2011 12:01, susanta mohanta ?:
>
> thanks for your reply. can you provide me the link to download the version
> you said. whenever I am trying, I am getting the latest version fron intel
> site.
>
> with regards
> susanta
>
> 2011/11/10 Gavin Abo 
>
>>  Hi Susanta,
>>
>> It looks like you are using update 7 of composer xe:
>>
>> l_fcompxe_intel64_2011.*7*.256
>>
>> First, try compiling with -O1 instead of -O2.
>>
>> If you still get an error, it is probably another broken version 12 of
>> the ifort compiler for Wien2k.
>>
>> Update 3 seems to be stable,
>>
>> l_fcompxe_intel64_2011.3.174
>>
>> If you want to save time, try compiling with update 3 and the -O1.
>>
>> Gavin
>>
>>
>> On 11/10/2011 6:05 AM, susanta mohanta wrote:
>>
>>  Dear Prof. Blaha and wien2k users,
>>
>> I have successfully compiled wien2k 11.1 (current) version with Fedora 15
>> in intel i7 (6 cores, 12 processors) machine.
>> While running a test case in lapw1 its showing core dumped and 
>> lapw1.deffailed. My compiler options are as below
>>
>> current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback
>>
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>>
>> current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64
>> -lsvml -openmp -lpthread
>>
>> current:DPARALLEL:'-DParallel'
>>
>> current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64
>> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>
>> error: command   /home/surendra/wien2k/lapw1 uplapw1.def   failed
>> 56.313u 1.337s 0:16.06 358.9%0+0k 0+2296io 0pf+0w
>> >   lapw1  -up   (17:20:45) Abort (core dumped)
>> >   lapw0(17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w
>>
>> cycle 1  (Thu Nov 10 17:20:13 IST 2011)  (400/99 to go)
>>
>> start(Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go)
>>
>>
>> using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k
>> on mishra with PID 4120
>> Calculating Sm_Cr in /root/wien_simuls/Sm_Cr
>>
>>
>>
>>
>> I am using the current ifort i.e. composer_xe_2011_sp1
>> (l_fcompxe_intel64_2011.7.256).
>> can anyone suggest what can be the problem ?
>>
>> thanking in advance
>> with regards
>> susanta
>>
>>
>>  ___
>> Wien mailing listWien at 
>> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] core dumped

[susanta mohanta]

I got it from intel site.


On Fri, Nov 11, 2011 at 11:31 AM, susanta mohanta wrote:

> thanks for your reply. can you provide me the link to download the version
> you said. whenever I am trying, I am getting the latest version fron intel
> site.
>
> with regards
> susanta
>
>
> 2011/11/10 Gavin Abo 
>
>>  Hi Susanta,
>>
>> It looks like you are using update 7 of composer xe:
>>
>> l_fcompxe_intel64_2011.*7*.256
>>
>> First, try compiling with -O1 instead of -O2.
>>
>> If you still get an error, it is probably another broken version 12 of
>> the ifort compiler for Wien2k.
>>
>> Update 3 seems to be stable,
>>
>> l_fcompxe_intel64_2011.3.174
>>
>> If you want to save time, try compiling with update 3 and the -O1.
>>
>> Gavin
>>
>>
>> On 11/10/2011 6:05 AM, susanta mohanta wrote:
>>
>> Dear Prof. Blaha and wien2k users,
>>
>> I have successfully compiled wien2k 11.1 (current) version with Fedora 15
>> in intel i7 (6 cores, 12 processors) machine.
>> While running a test case in lapw1 its showing core dumped and 
>> lapw1.deffailed. My compiler options are as below
>>
>> current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback
>>
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>>
>> current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64
>> -lsvml -openmp -lpthread
>>
>> current:DPARALLEL:'-DParallel'
>>
>> current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64
>> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>
>> error: command   /home/surendra/wien2k/lapw1 uplapw1.def   failed
>> 56.313u 1.337s 0:16.06 358.9%0+0k 0+2296io 0pf+0w
>> >   lapw1  -up   (17:20:45) Abort (core dumped)
>> >   lapw0(17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w
>>
>> cycle 1  (Thu Nov 10 17:20:13 IST 2011)  (400/99 to go)
>>
>> start(Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go)
>>
>>
>> using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k
>> on mishra with PID 4120
>> Calculating Sm_Cr in /root/wien_simuls/Sm_Cr
>>
>>
>>
>>
>> I am using the current ifort i.e. composer_xe_2011_sp1
>> (l_fcompxe_intel64_2011.7.256).
>> can anyone suggest what can be the problem ?
>>
>> thanking in advance
>> with regards
>> susanta
>>
>>
>> ___
>> Wien mailing listWien at 
>> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
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[Wien] core dumped

[susanta mohanta]

thanks for your reply. can you provide me the link to download the version
you said. whenever I am trying, I am getting the latest version fron intel
site.

with regards
susanta

2011/11/10 Gavin Abo 

>  Hi Susanta,
>
> It looks like you are using update 7 of composer xe:
>
> l_fcompxe_intel64_2011.*7*.256
>
> First, try compiling with -O1 instead of -O2.
>
> If you still get an error, it is probably another broken version 12 of the
> ifort compiler for Wien2k.
>
> Update 3 seems to be stable,
>
> l_fcompxe_intel64_2011.3.174
>
> If you want to save time, try compiling with update 3 and the -O1.
>
> Gavin
>
>
> On 11/10/2011 6:05 AM, susanta mohanta wrote:
>
> Dear Prof. Blaha and wien2k users,
>
> I have successfully compiled wien2k 11.1 (current) version with Fedora 15
> in intel i7 (6 cores, 12 processors) machine.
> While running a test case in lapw1 its showing core dumped and 
> lapw1.deffailed. My compiler options are as below
>
> current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback
>
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
>
> current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64
> -lsvml -openmp -lpthread
>
> current:DPARALLEL:'-DParallel'
>
> current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
>
> error: command   /home/surendra/wien2k/lapw1 uplapw1.def   failed
> 56.313u 1.337s 0:16.06 358.9% 0+0k 0+2296io 0pf+0w
> >   lapw1  -up(17:20:45) Abort (core dumped)
> >   lapw0 (17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w
>
> cycle 1   (Thu Nov 10 17:20:13 IST 2011)  (400/99 to go)
>
> start (Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go)
>
>
> using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k
> on mishra with PID 4120
> Calculating Sm_Cr in /root/wien_simuls/Sm_Cr
>
>
>
>
> I am using the current ifort i.e. composer_xe_2011_sp1
> (l_fcompxe_intel64_2011.7.256).
> can anyone suggest what can be the problem ?
>
> thanking in advance
> with regards
> susanta
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] core dumped

[susanta mohanta]

Dear Prof. Blaha and wien2k users,

I have successfully compiled wien2k 11.1 (current) version with Fedora 15
in intel i7 (6 cores, 12 processors) machine.
While running a test case in lapw1 its showing core dumped and
lapw1.deffailed. My compiler options are as below

current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback

current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64
-lsvml -openmp -lpthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread

error: command   /home/surendra/wien2k/lapw1 uplapw1.def   failed
56.313u 1.337s 0:16.06 358.9%   0+0k 0+2296io 0pf+0w
>   lapw1  -up  (17:20:45) Abort (core dumped)
>   lapw0   (17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w

cycle 1 (Thu Nov 10 17:20:13 IST 2011)  (400/99 to go)

start   (Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go)


using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k
on mishra with PID 4120
Calculating Sm_Cr in /root/wien_simuls/Sm_Cr




I am using the current ifort i.e. composer_xe_2011_sp1
(l_fcompxe_intel64_2011.7.256).
can anyone suggest what can be the problem ?

thanking in advance
with regards
susanta
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[Wien] problem in initso_lapw

[susanta mohanta]

Dear Prof. Blaha and wien2k users

We have noticed a problem on the latest version (10.1) of wien2k during
initso_lapw. If we set the case.inorb file for orbital polarization (nmod=2)
and
run initso_lapw, the kgen is making struct file to zero (completely blank),
while
in the older versions, there is no problem. Again initso_lapw in not running
through
w2web.

with sincere regards
susanta
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[Wien] error in c/a optimization.

[susanta mohanta]

thanks Prof Blaha for your prompt reply. Ifft parameters are 54 and 54 in
case.in0. I didn't change RKMAX at all (fixed at 8.0). I have noticed that
the charge leakage was 0.0026 so I changed the separation energy to -7.0
(default -6.00) and the calculation went away.

with sincere regards
susanta

On Mon, Nov 22, 2010 at 12:28 PM, Peter Blaha
wrote:

> What are the IFFT parameters in your case.in0 file ?
>
> Did you initialize with a very small RKMAX and increase it later on
> dramatically ?
>
> Eventually put 0 0 0 2.0 into case.in0
>
> Am 21.11.2010 08:12, schrieb susanta mohanta:
>
>> Dear Wien2k users,
>>
>> I am getting an error message like this while
>> c/a optimization of a hexagonal system. I could not figure it out what it
>> means ? Any suggestion will be appreciated.
>>
>> Error in LAPW0
>>
>> 'SETFF1' - ifft too small in xcpot3
>>
>> 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
>>
>> 'SETFF1' - KKK= 0 0 30
>>
>> 'SETFF1' - IIx= 0 0 30
>>
>> 'SETFF1' - IFFT= 36 36 60
>>
>>
>>
>> with sincere regards
>>
>> susanta
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>  P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] error in c/a optimization.

[susanta mohanta]

Dear Wien2k users,

I am getting an error message like this while
c/a optimization of a hexagonal system. I could not figure it out what it
means ? Any suggestion will be appreciated.



Error in LAPW0

'SETFF1' - ifft too small in xcpot3

'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3

'SETFF1' - KKK= 0 0 30

'SETFF1' - IIx= 0 0 30

'SETFF1' - IFFT= 36 36 60



with sincere regards

susanta
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[Wien] orbital moment ?

[susanta mohanta]

Dear Prof. Blaha and Wien2K users,

  I am working on single Fe impurity in some sp metals.
I am getting Orbital moment almost zero in GGA+U calculation
always, whereas Orbital polarization gives L~ 2. Is it necessary
to do orbital polarization for single impurity in sp metals ? The orbital
moment of Fe in transition metal hosts vanishes due to crystal field
effects. My question is where one should go for orbital polarization
calculation especially ?


with sincere regards
susanta
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[Wien] Orbital moment

[susanta mohanta]

run xlapwdm -up or click dm switch on the w2web. You can find orbital moment
in case.scfdmup file.

2010/10/27 Jin Hyo-sun 

>Dear all,
>
>
>
> I am calculating spin-orbit coupling calculations.
>
> But i didn't find orbital moments in scf file.
>
> Where do i find orbital moments?
>
>
>
> thank you.
>
>
>
>
>
>
>
> ??? ?? ?? ??? ^^
>
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Request

[susanta mohanta]

You can go for either of the DFT codes like Quantum Espresso, abinit,
exciting, elks, TBLMTO etc. These are free under gnu public license.

2010/10/21 Lukasz Plucinski 

>  There exist some other freeware DFT codes online, I guess...
>
>
>
>
> On 10/21/2010 2:48 PM, ould mohammed brahim khalil wrote:
>
> I have the honor and pleasure to send you this message
> I inform you that I'm  student Mauritanian in laboratory the high energy
> physics and magnetism in Morocco
> I work on ZnO thin films  from ab initio, I really need your code to Win2k
> ,but I don't have money to buy the code,I don't have a scholarship from my
> pay.
> if possible you give me this code please
> you to accept my highest consideration .
>  ?couter
> Lire phon?tiquement
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] wien2k installation problem

[susanta mohanta]

Dear Shamik just install csh via yum..
yum install csh

2010/8/27 Lenart Dudy 

>  Hi,
>
> you've done the usual things, e.g., checked google or whether csh is
> existing?
>
>
> http://www.linuxforums.org/forum/redhat-fedora-linux-help/137466-how-resolve-bad-interpreter-error.html
>
> http://ubuntuforums.org/showthread.php?t=1182511
>
> greetings
>
> l.
>
> - Original Message -
> *From:* shamik chakrabarti 
> *To:* A Mailing list for WIEN2k users 
> *Sent:* Thursday, August 26, 2010 3:31 PM
> *Subject:* [Wien] wien2k installation problem
>
>
> Dear Wien2k users,
>
> I am trying to install wien2k in a system
> havinf linux Fedora 10. After doing the steps:
>
> (1) tar -xvf WIEN2k_08.tar
> (2) gunzip *.gz
> (3) chmod +x  ./expand_lapw
>
> when I type the next step :  ./expand_lapw
>
> it appears as :  *bash:  ./expand_lapw:  /bin/csh: bad interpreter: No
> such file or directory*
> *
> *
> *and I am not able to proceed any further. In this regard any help will be
> greatly appreciated. Thanks in advance.*
> *
> *
> *with regards,
> *--
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
> --
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] sh: line 22: /root/wien2k/x: Permission denied

[susanta mohanta]

Dear Prof. Blaha and wien2k users,

I have successfully compiled wien2k 10.1 version in a intel i7 PC, with
IFORT 11.1.072 and MKL 10.2.5.035. I am  working in fedora 12 .Options are
as follows

-FR -w -mp1 -prec_div -pad -ip -O2 -xP

$(FOPT) -L/opt/intel/Compiler/11.1/072/lib/intel64 -i-static -lguide
-lguide_stats -lsvml -pthread

-L/opt/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide

while running a test case, x nn command returns the line as below

sh: line 22: /root/wien2k/x: Permission denied

any suggestion in this regard will be useful.

with sincere regards
susanta
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[Wien] SDW calculation ?

[susanta mohanta]

thank you sir, for your prompt reply.

On Wed, Jun 16, 2010 at 12:39 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  My question is regarding the spin structure for a SDW calculation. As
>> far my knowledge, the unit cell need to be extended in a particular
>> direction, equivalent or greater than the wave vector, i.e. in case
>> of Cr, the unit cell length has to be 50 A, which is the magnitude of
>> the wave vector.
>>
>
> Right, with this caveat: in Cr the wave vector is incommensurate with the
> lattice. As you can create only supercells that are an integer multiple of
> the primitive cell, you cannot reproduce exactly the desired wave vector.
>
>
>  But how to set up the spin configuration ? Whether
>> the alternate atoms should be + -+ - or half of the length is  + and
>> another half - ? Another thing is, symmetry may not allow to the
>> desired spin states while setting up the case.
>>
>
> Make yourself a 1D drawing of all (e.g. 40) atoms in the supercell, with
> the moments they should have in the SDW (cosine with amplitude 2, see
> below). As far as I remember (didn't check) you will see from that that
> atoms at (0,0,+/-z) have the same moment, and therefore will be equivalent.
> Make a case.struct with these 20 inequivalent blocks. Generate a default
> case.inst, which will have initially these occupations:
>
> Cr
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,1.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,0.0  N
>
> This is a spin moment of 2. For each particular atom, read from your 1D
> drawing what its moment in a cosine wave would be (say 0.45) and modify this
> part of case.inst accordingly:
>
> Cr
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,0.61 N
> 3,-3,0.39 N
> 4,-1,0.61 N
> 4,-1,0.39 N
>
> (Verify that this configuration has a spin moment of +0.45) Don't forget to
> give the proper atoms the opposite moment.
>
> In this way, you have a starting density with a cosine-modulated wave. This
> is close enough to the selfconsistent SDW solution, such that you'll obtain
> that SDW at the end of the scf-cycle.
>
> Stefaan
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] SDW calculation ?

[susanta mohanta]

Dear Prof. Stefan Cottenier and wien2k users,

My question is regarding the spin structure for a SDW calculation. As far
my knowledge, the unit cell need to be extended in a particular direction,
equivalent or greater than the wave vector, i.e. in case of Cr, the unit
cell
length has to be 50 A, which is the magnitude of the wave vector. But how to
set
up the spin configuration ? Whether the alternate atoms should be + -+ - or
half of the
length is  + and another half - ? Another thing is, symmetry may not allow
to the desired
spin states while setting up the case.

 I don't think question has been posted earlier, user guide is also silent
about this. Any suggestion
in this regard will be useful. Please  provide some references if possible.

with regards
susanta
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[Wien] Problem related to DOS ploting

[susanta mohanta]

Dear Sanjay, you can try in some plotting SW like ORIGIN, just modify the
case.int file for the electrons you like to plot and follow the wizard. You
van take the cae.DOSevup/dn file(s) and plot easily. by default it can't
plot  more than 4 lines at a  time. Hope this may help.

regards
susanta

2010/4/24 SANJAY KUMAR SINGH 

> Respected Prof. P. Blaha sir & all Wien2k users,
> Sir, I want to plot DOS of LaBi
>
>
>
>
>
>
>
>
>
>  These are the four column displayed during calculation, hence only
> four lines can be displayed at a time to get the DOS plotted.  Kindly help
> me by guiding how to get eight lines in a single DOS ?
>
> Thanks,
>
> --
> SANJAY KUMAR SINGH
> RESEARCH SCHOLAR
> CONDENSED MATTER THEORY GROUP
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR -474011 (M.P) INDIA
> PHONE  :0091-751-2442777  (OFFICE)
> FAX  :0091-751-2442784.
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] [Wien2k Users] Input for Option 6: Orthorhombic Case: Structure Optimization

[susanta mohanta]

this means change in volume at constant ratio i.e. A:B:C remains constant
though the volume either compressed or expanded by given percentage.


2010/2/27 Ghosh SUDDHASATTWA 

>  Dear Wien2k Users,
>
> The UG explains beautifully the structure optimization of TiC which is
> carried out by option 1 of structure optimization.
>
> The input is the change in volume with constant ratio A:B:C
>
> We input is as
>
> -10
>
> -5
>
> 0
>
> 5
>
> 10
>
> In the w2web.
>
>
>
> Now if we choose an orthorhombic lattice (Option 6:3 D Case)
>
> And we enter
>
> -10
>
> -5
>
> 0
>
> 5
>
> 10
>
> Does it mean that we are varying A ,B and C (which are different, of
> course) by these percentages. That means A, B and C are changed equally even
> though their values are different.
>
> Am I right Sir?
>
>
>
> Suddhasattwa
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] w2web

[susanta mohanta]

Dear Prof Blaha and wien2k users,

I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC
10.1.018
(Fedora core 10). I am facing a strange kind of problem, while beginning any
computation
lots of w2web programs are running simultaneously and it makes my PC
extreamly slow.
The w2web programs even sometimes consume 75% of the processor (commands
show
10-15, w2web are running). I don't know how to get rid of this problem ?

However with the version of MKL and FC in fedora 8 that problem is not there
but it is only
using only one processor (50%). At the beginning it was utilising 100% of
processor and after
few month it is utilising only half of the processor.

Any suggestion in this regard ?

with regards
susanta
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[Wien] crystal field parameters ?

[susanta mohanta]

thanks Prof. Novak. I am interested in RE and i ll check these.

On Wed, Nov 25, 2009 at 11:58 AM, Pavel Novak  wrote:

> Dear Susanta,
>
> there are no standard outputs for crystal field parameters neither
> in WIEN2k nor in any other ab-initio package. The approach depends on
> whether you are interested in RE, 3d or actinides. You can learn more
> from
> S.V. Streltsov et al., PRB 71,245114 (2005)
> P. Novak, M. Divis, phys.stat.sol (b) 244,3168 (2007)
> P. Novak, phys.stat.sol (b)198, 729 (1996)
> Regards
> Pavel
>
> On Mon, 23 Nov 2009, susanta mohanta wrote:
>
>  Dear WIEN2k users,
>>
>> How to extract the crystal filed parameters with wien2k.
>> what are the standard output filed and any if possible
>> please also provide the reference(s) ?
>>
>> with regards
>> susanta
>>
>>
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] crystal field parameters ?

[susanta mohanta]

Dear WIEN2k users,

How to extract the crystal filed parameters with wien2k.
what are the standard output filed and any if possible
please also provide the reference(s) ?

with regards
susanta
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[Wien] Fwd: problem in hyperfine field of Gd

[susanta mohanta]

Dear  Prof. Blaha andWien Users,
We  are working in some rare-earth systems. We have made calculations
with R_mt=2.9, RKmax=9.5 and k-mesh=20x20x11. For Pure Gd we are getting
most of
the physical properties like unitcell parameters (optimized with GGA and
GGA+U+SO) consistent with some of the recent calculations using wien2K as
well as experiment. Howerver, we find that the hyperfine field is positive;
+270KG
with core HFF = -2893kG and HFF_val= +3163kG (in case of GGA) and +223kG
with
HFF_core= -2931kG and HFF_val= +3154kG(incase of GGA+U with U_eff = 0.6).
The experimental value for HFF of Gd in Gd is reported to be -350kG. The
negative sign is what one would expect for the spin only moment of Gd. We
made
calculations with U_eff ranging from 0.4 to 0.7, Rmt changing from 2.6 to
3.0,
RKmax from 8 to 10 but the sign of HFF always comes to be positive.
While, magnitude may be acceptable, can some one clarify why the sign comes
out opposite. Am I making some trivial mistake.

we are working with wien2k9.1 version. We fell valence contribution is over
estimated.
Any suggestion in this regard ?

with sincere regards
susanta
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[Wien] problem in hyperfine field of Gd

[susanta mohanta]

Dear  Prof. Blaha andWien Users,
We  are working in some rare-earth systems. We have made calculations
with R_mt=2.9, RKmax=9.5 and k-mesh=20x20x11. For Pure Gd we are getting
most of
the physical properties like unitcell parameters (optimized with GGA and
GGA+U+SO) consistent with some of the recent calculations using wien2K as
well as experiment. Howerver, we find that the hyperfine field is positive;
+270KG
with core HFF = -2893kG and HFF_val= +3163kG (in case of GGA) and +223kG
with
HFF_core= -2931kG and HFF_val= +3154kG(incase of GGA+U with U_eff = 0.6).
The experimental value for HFF of Gd in Gd is reported to be -350kG. The
negative sign is what one would expect for the spin only moment of Gd. We
made
calculations with U_eff ranging from 0.4 to 0.7, Rmt changing from 2.6 to
3.0,
RKmax from 8 to 10 but the sign of HFF always comes to be positive.
While, magnitude may be acceptable, can some one clarify why the sign comes
out opposite. Am I making some trivial mistake.

we are working with wien2k9.1 version. We fell valence contribution is over
estimated.
Any suggestion in this regard ?

with sincere regards
susanta
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[Wien] How to generate P-V EOS curve

[susanta mohanta]

Just see the definition of Bulk modulus. B=-Vdp/dv. From this one can easily
estimate P-V relation. WIEN2k doesn,t plot P-V equation of state, but it
estimates the bulk modulus and equilibrium volume.

2009/8/6 John Appleton 

> Dear WIEN users,
>
> I know that the E-V curve can be computed with WIEN2k to obtain the
> equlibrium volume
> V0 and ground state total energy. When V0 is achieved, the pressure P = 0.
> I would like to know how to use WIEN2k to generate Pressure-volume (P-V)
> curves for
> different crystalline phases of a material and estimate the phase
> transition pressures.
> Any past article references which involve the use of WIEN2k to compute the
> P-V
> equation of state would be appreciated.
>
> Thank you!
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] core2quad processor

[susanta mohanta]

That means your .bashrc is not configured properly. There is a line in
.bashrc (.bash_profile)
 export OMP_NUM_THREADS=??
here you can give the number of processor/s and reboot (logout). Usually
while installing wien_2k it takes threads equal to 1 (one). In place of 1
you have replace by 4  as quad processor.

with regards susanta

On Thu, Jun 18, 2009 at 1:39 PM,  wrote:

>
>
> Dear friends,
> I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu.
> The
> program is using only 25%cpu. Any suggestion to increase the usage of cpu.
> Should I use parallel configuration to use all four cpu.
> Please excuse me to ask non-conventional type of question but please help
> me.
>
> With Best regards
> Mohit Tyagi
>
>
> -
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] please help

[susanta mohanta]

Dear Prof Peter Blaha,
I have calculated spin polarised calculation in Gd(2*2*2)for Cd
impurity and the results,hyperfine field, magnetic moment,electric
field gradient reasonably matches with available literature.actually
I am interested to find out the electric field gradient of Cd in Gd at room
temperature which is paramagnetic, and thats why I have started unpolarised
calculation,and faced the problem.So how to proceed in this regard?

with regards
Susanta kumar Mohanta


On Tue, Sep 16, 2008 at 10:51 AM, Peter Blaha
wrote:

> I'm not surprised that a Gd-supercell does NOT converge in an
> unpolarized calculation.
>
> You have to consider the underlying physics: Gd metal has 7 4f
> electrons, thus in a polarized calculation this gives a rather stable
> situation, i.e. "all" 7 spin-up states are occupied, but all 7 spin-dn
> states empty.
> In an unpolarized case you must put 7 electrons into "3.5 states" (each
> state takes now 2 electrons!) and it is rather naturally that this will
> cause problems.
>
> The VERY efficient mixer seems to manage this for pure Gd, but in the
> supercell there are many more degrees of freedom and thus convergence is
> much more difficult. Eventually, switching to TEMP and a rather large
> broadening will help to converge.
>
> In any case, you have to ask yourself: what should this calculation be
> good for ?? Even above the Neel/Curie-point one has local magnetic
> moments (only the long range order has gone).
>
> susanta mohanta schrieb:
> >
> > Dear all,
> >
> > I have finished spin polarised calculation for Gd(2*2*2 supercell) with
> Cd
> > impurity.But When I started with same structure for unpolarised
> calculation
> > with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
> > doesn;t seems to converge.After 200 cycle we noticed that both charge and
> > energy are oscillating.So please help me in this regard.I have also
> > calculated
> > unpolarised calculation for pure Gd.So what may be the problem?
> >
> > with regards
> > susanta
> >
> > --
> > SUSANTA K MOHANTA
> > RESEARCH SCHOLAR
> > DEPT.OF PHYSICS
> > IIT KHARAGPUR
> > *
> >
> >
> > 
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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[Wien] please help

[susanta mohanta]

Dear all,

I have finished spin polarised calculation for Gd(2*2*2 supercell) with Cd
impurity.But When I started with same structure for unpolarised calculation
with RKMAX=7.5:GMAX=14 and 300kpoints(to begin with),the computation
doesn;t seems to converge.After 200 cycle we noticed that both charge and
energy are oscillating.So please help me in this regard.I have also
calculated
unpolarised calculation for pure Gd.So what may be the problem?

with regards
susanta

-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
*
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[Wien] Userconfig_lapw

[susanta mohanta]

Dear sir, PDFREADER already existed in Fedora package.so definitely yes
should be there.Please mention The Octave path properly in bash_profile.I
have attached a copy of My bash_profile please see.I dont have much idea
than this, i am also in learning stage.My wien2k is running smoothly.

susanta



2008/7/10 Tomohiko Tasaka :

> Dear Fujii-san,
>
> maybe, it's because of CRLF line terminators(i.e. "CR" code).
> please try following command.
>
> # tr -d '\r' < userconfig_lapw.txt > userconfig_lapw.2.txt
> # head -2 userconfig_lapw.txt | od -a
> 000   #   !   /   b   i   n   /   c   s   h  sp   -   f  cr  nl   #
> 020  cr  nl
> 022
> # head -2 userconfig_lapw.2.txt | od -a
> 000   #   !   /   b   i   n   /   c   s   h  sp   -   f  nl   #  nl
> 020
>
> HTH
> Tomo
>
>
> -Original Message-
> From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] On
> Behalf Of Itsuhiro Fujii
> Sent: Thursday, July 10, 2008 5:59 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Userconfig_lapw
>
> Dear Dr. Peter Blaha
> Dr. Tomo
>
> Thank you for your comments.
> I tried that
> >The four lines
> >alias octave="octave -p \$OCTAVE_PATH"
> >need the backslash in front of $OCTAVE_PATH
> then userconfig_lapw worked well.
>
> But the userconfig_lapw for new version, Dr. Peter Blaha sent me, don't
> work.
> I get the following error message:
> ' option: `-
> Usage: csh [ -bcdefmnqstvVxX ] [ argument ...]
>
> Peter Blaha :
> >Sorry, this version of userconfig_lapw has a bug and does not work
> properly when
> >you do not have already defined the OCTAVE_PATH variable.
> >
> >The four lines
> >alias octave="octave -p \$OCTAVE_PATH"
> >need the backslash in front of $OCTAVE_PATH
> >
> >I include here an updated version (the pre-release for WIEN2k_08.3)
> >
> >Alternatively you could also say:
> >
> >export OCTAVE_PATH# for bash
> >or
> >setenv OCTAVE_PATH# for tcsh
> >
> >before you execute   user_config_lapw(of course in the same window!!)
> >
> > schrieb:
> >> Dear all,
> >>
> >> I am running wien version 08 on a machine of DELL PRECISION T5400 with
> operating system Fedora9,
> fortran compiler
> Intel
> >> Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014
> .
> >>
> >>   I have sucessfully installed the new WIEN 08 but
> >>   userconfig_lapw is get stuck at a point.
> >>
> >>   (1) First it asked for my editor: I entered gedit
> >>   (2) It asked for scratch directoty: I selected the default (working)
> directory
> >>   (3) Specify your program to read pdf files: I selected evince
> >>   (4) Then it asked me: Set PDFREADER to  evince (Y/n)  I say Y
> >>
> >>   Then I get the following error message:
> >>
> >>   OCTAVE_PATH: Undefined variable.
> >>
> >>   and it terminates.
> >>
> >>  Yes, I have browsed the archives AND READ THE USERS GUIDE and the FAQ
> pages Peter provides, but
> I couldn't solve my
> >> problem that way.
> >>
> >> If suggestions from the mailing list actually solved your problem (or
> you solved it some other
> way), would you please
> >> share that with us?
> >>
> >>  Any help would be appreciated
> >>   Thanks
> >>
> >>
> >> **
> >>
> >> Dr. Itsuhiro Fujii
> >>
> >> Inorganic Speciality Products Research Laboratory
> >> R&D Division, Ube Industries Ltd.
> >> 1978-5, Kogushi, Ube, Yamaguchi 755-8633, Japan
> >> ___
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >--
> >
> >   P.Blaha
> >--
> >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> >Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> >--
>
> **
>
> ??
>
> ?Fujii Itsuhiro?
>  ??
> ?
> ??
> ?755-8633 ??1978-5
> TEL0836-31-6287 FAX0836-31-6153
> email: 27323u at ube-ind.co.jp
> HP: http://www.ube-ind.co.jp
>
> **
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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[Wien] a question about geometry optimization on Ca_cmca

[susanta mohanta]

please vary the % of change or volume -10,-5.0,5,10 like this.If your
systeem is optimised one i think lattice constants will not change too
much..

On Wed, Jul 9, 2008 at 6:25 PM, zhs064  wrote:

> Dear Wien2k users,
>
> I'm working on Ca_cmca (space group is 64) at high pressure. I got
> all cell constants
> and atomic positions from the optimized values generated by the other
> program. The initial structure file looks like:
> **
> Title Ca cmca
> CXY  1
> MODE OF CALC=RELA
>  8.435170  8.861303  8.446130 90.00 90.00 90.00
> ATOM  -1: X=0. Y=0.34493000 Z=0.19252000
>  MULT= 4  ISPLIT=
>  -1: X=0. Y=0.15507000 Z=0.69252000
>  -1: X=0. Y=0.84493000 Z=0.30748000
>  -1: X=0. Y=0.65507000 Z=0.80748000
> CalciumNPT=  781  R0=.00050 RMT= Z: 20.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>   0
> ***
> I wanna do the optimization on both cell constants and atomic positions
> with constant
> volumes. The question is I found the optimized cell constants don't
> change and the atomic positions changed
> very small (< 0.001), I think these results doesn't make sense. Anybody
> can tell me some ideas about them?
> What I did is the following commands:
> -- instgen_lapw
> -- init_lapw  (I used PBE -6.0 Ry )
> -- run_lapw (scf)
> -- x optimize  (actually in this step, I chose "[3]  VARY C/A RATIO with
> CONSTANT VOLUME and B/A (orthorh lattice)"
>   at -4,-2,0,2,4, then at each C/A variation I run "x optimize" again
> to get 5 B/A variations and renamed them, i.e. chose
>   "[4]  VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)",
> finally I got 25 structure files)
> -- I changed the script " optimize.job ", see below.
> 
> #!/bin/csh -f
>  #   Modify this script according to your needs:
>  #  Uncomment one of the lines ...
>  #  Change run_lapw to runsp_lapw or use different convergence
> criterium
>  #  Change save_lapw -d XXX
> foreach i ( \
>   Ca_cmca_1_5_boa___0.0_0   \
>   Ca_cmca_1_5_boa___0.0_-4  \
>   Ca_cmca_1_5_boa__-4.0_-4  \
>   Ca_cmca_1_5_boa__-2.0_-4  \
>   Ca_cmca_1_5_boa___2.0_-4  \
>   Ca_cmca_1_5_boa___4.0_-4  \
>   Ca_cmca_1_5_boa__-4.0_-2  \
>   Ca_cmca_1_5_boa__-2.0_-2  \
>   Ca_cmca_1_5_boa___0.0_-2  \
>   Ca_cmca_1_5_boa___2.0_-2  \
>   Ca_cmca_1_5_boa___4.0_-2  \
>   Ca_cmca_1_5_boa__-4.0_0   \
>   Ca_cmca_1_5_boa__-2.0_0   \
>   Ca_cmca_1_5_boa___2.0_0   \
>   Ca_cmca_1_5_boa___4.0_0   \
>   Ca_cmca_1_5_boa__-4.0_2   \
>   Ca_cmca_1_5_boa__-2.0_2   \
>   Ca_cmca_1_5_boa___0.0_2   \
>   Ca_cmca_1_5_boa___2.0_2   \
>   Ca_cmca_1_5_boa___4.0_2   \
>   Ca_cmca_1_5_boa__-4.0_4   \
>   Ca_cmca_1_5_boa__-2.0_4   \
>   Ca_cmca_1_5_boa___0.0_4   \
>   Ca_cmca_1_5_boa___2.0_4   \
>   Ca_cmca_1_5_boa___4.0_4   \
>  )
> rm Ca_cmca_1_5.struct # NFS-bug
> cp  $i.struct Ca_cmca_1_5.struct
>
>  # Please uncomment and adapt any of the lines below according to your
> needs
>  #cp  $i.clmsum Ca_cmca_1_5.clmsum
> x dstart
>  #x dstart -c
>  #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
>  #runsp_lapw -ec 0.0001
> min -I -j "run_lapw -p -fc 0.1 -i 200 -NI "
>  #run_lapw -ec 0.0001
>
> set stat = $status
> if ($stat) then
>echo "ERROR status in" $i
>exit 1
> endif
>  #save_lapw  $i
> save_lapw  -f -d /home/victor/wien2k_07/Ca_cmca_1_5/final $i
>  end
> **
>
> -- I also changed *.inM file, changed the force tolerance form 2 to 0.1
> mRy/a.u., I found the default value is
>   too high.
>
> -- finally I run the script "optimize.job"
>
> After the calculations, I got the results as I stated before.
>
>Thank you very much!
>
> Yours
>
> Victor
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.

[Wien] Problem of EELS for fccNi

[susanta mohanta]

Actually this kind of problem happens sometimes and it gives correct result
after repeating the calculations.I think this can be solved.please plot in
Grace. or other package avaailable.

2008/7/9 bruce bruce.tian :

> Dear all:
>
>
>
> Why I can not get the eels of fccNi? There is no error reported on the 
> calculation
> page. But some error files can be found. At the end of eels calculation,
> when you select broadened plot function no plot can be found. But if you
> select the unbroadened plot, a straight line comes out. what is the problem?
> in wien2k calculation, other tasks such as DOS, ED are good. The eels
> calculation of TiC is no problem. The eels of Co can only show in
> unbroadened one and it can not be broadened.
>
>
> Thanks!
>
>
> Feng Tian
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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