Re: [Wien] Relaxation of already known structure

[Víctor Luaña Cabal]

On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote:
> I am wondering if we must do the relaxation for all calculations.
> I have found some first principles studies with experimental lattice
> constants, including Dr. Novak's work "PRB 71, 1844422 (2005)."
> Therefore, I need to know if the first principles calculations with
> experimental lattice constants are reliable or in what case, it is good
> enough or somethings.
> Could anybody please give me some guidance?

It depends very much on your intention. Optimizing an structure can be
taken as a test of how appropriate is your calculation method for the
system you are trying to analyze. The experimental value is the thing
you are trying to reproduce, but not all experiments are done under
the same precision, nor all experiments provide a well defined result.

Remember that science is understanding, not only producing tables
of numbers. Very simple models have been fundamental in science.
For instance we owe our periodic table of the elements basically to
ideas and concepts generated before quantum mechanics.

It is not wrong, of course, the use a simple well defined recipe on a
large collection of compounds trying to get some systematic rule.

So, try to learn from the literature in your field and try to follow
an unexploited road from the best starting point. Not a simple way but
remember: It is easy to imagine a simple solution for a complex problem
... the pity is that most are wrong!

Best regards,
 Dr. Víctor Luaña

--
   \|/a  "After years of working on a problem the genius shout:
  |^.^| what an idiot I am ... the solution is trivial!'
+-!OO--\_/--OO!--+---
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! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491  fax: +34-985-103125   !
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 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)
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Re: [Wien] Relaxation of already known structure

[delamora]

For totally symmetric structures forces are zero, for example NaCl, Li2O, so 
the forces criterion does not apply!

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Parker, David S. 

Enviado: lunes, 21 de julio de 2014 02:42 p.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Relaxation of already known structure

Jihoon, it depends on the sensitivity of the calculations. I generally always 
use the experimental lattice constants, and then relax the internal coordinates 
if forces are significant - greater than 5 or so mRyd/bohr (the units WIEN 
uses). But this takes a lot longer than a simple scf run and often has little, 
if any effect on the results.  For a first pass at a calculation, unless the 
forces are huge, I don't do a relaxation.  If the result is interesting enough 
that a publication may result, then I do a relaxation. Best, David Parker

From: Jihoon Park 
mailto:maximumenergyprod...@gmail.com>>
Reply-To: A users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Date: Monday, July 21, 2014 3:16 PM
To: A users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work "PRB 71, 1844422 (2005)."
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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Re: [Wien] NMR calculation showing error in corewfup

[Shruba Gangopadhyay]

Thanks a lot Robert, I just ran a small test case and it is working. Thanks
again.
Sincerely,

Shruba Gangopadhyay


Postdoctoral Researcher,

Department of Physics,

University of California, Davis, CA, 95616 USA


On Mon, Jul 21, 2014 at 2:06 AM, Shruba Gangopadhyay 
wrote:

> Dear Wien2k community,
>
> I have a question regarding running NMR module. I
> don’t have any problem when I am running NMR calculation without spin orbit
> coupling. But whenever I am adding spin orbit coupling,  I am getting
> followng error.
>
> Here is my command line
>
> *x_nmr_lapw -mode in1 -up -orb*
>
> x_nmr_lapw -up -orb -so
>
> The calculation is showing  no error upto lapw2 module. The error I am
> getting here is
>
> /usr/common/usg/wien2k/13.1/nmrc -case  yy  -mode current-green
> -up   -scratch /global/scratch2/sd/shruba/   -noco  -so
>
> forrtl: severe (64): input conversion error, unit 33, file
> /global/xx/yy.corewfup
>
> Image  PCRoutineLineSource
>
> libintlc.so.5  2B66C6B36A1E  Unknown   Unknown  Unknown
>
> libintlc.so.5  2B66C6B354B6  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5CC466E  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C30F5F  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C303E5  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C6E812  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C6BDCE  Unknown   Unknown  Unknown
>
> nmrc   004A7446  read_cradf_97
> get_core_states.f
>
> nmrc   0048F2BC  make_current_  19  _tmp_.f
>
> nmrc   0043DBE3  MAIN__ 25  nmr.f
>
> nmrc   0042A87C  Unknown   Unknown  Unknown
>
> libc.so.6  2B66C6D96994  Unknown   Unknown  Unknown
>
> nmrc   0042A789  Unknown   Unknown  Unknown
>
> stop error
>
> I can see in corewfup/dn  file has just this five lines
>
> 12  core states for this atom
>
> 1  core states for this atom
>
> 14  core states for this atom
>
> 1  core states for this atom
>
> 1  core states for this atom
>
>  I used the updated NMR module Professor Blaha suggested couple of
> months back and tried two different cluster to run this calculation. But I
> am getting same error.
>
> I really appreciate if anyone suggest me what I am doing wrong and what
> needed to be fixed.
>
> Thanks in advance.
>
> Sincerely
>
> Shruba Gangopadhyay
>
> Postdoctoral Researcher,
>
> Department of Physics,
>
> University of California, Davis, CA, 95616 USA
>
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Re: [Wien] Relaxation of already known structure

[Parker, David S.]

Jihoon, it depends on the sensitivity of the calculations. I generally always 
use the experimental lattice constants, and then relax the internal coordinates 
if forces are significant - greater than 5 or so mRyd/bohr (the units WIEN 
uses). But this takes a lot longer than a simple scf run and often has little, 
if any effect on the results.  For a first pass at a calculation, unless the 
forces are huge, I don't do a relaxation.  If the result is interesting enough 
that a publication may result, then I do a relaxation. Best, David Parker

From: Jihoon Park 
mailto:maximumenergyprod...@gmail.com>>
Reply-To: A users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Date: Monday, July 21, 2014 3:16 PM
To: A users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work "PRB 71, 1844422 (2005)."
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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Re: [Wien] Relaxation of already known structure

[delamora]

Experimental results are "the real thing", but usually the optimized parameters 
are close to these values, so you can use the experimental results.

I did an optimization of Li2O2 to discern between 2 possible structures:

Féher et al (1953) Chem. Ber. 86, 1429

Föppl (1957) Z. Anorg. Allg. Chem 291, 12

and with optimizations we were able to discard Féher's structure.




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Jihoon Park 

Enviado: lunes, 21 de julio de 2014 02:16 p.m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work "PRB 71, 1844422 (2005)."
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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[Wien] Relaxation of already known structure

[Jihoon Park]

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice
constants, including Dr. Novak's work "PRB 71, 1844422 (2005)."
Therefore, I need to know if the first principles calculations with
experimental lattice constants are reliable or in what case, it is good
enough or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

[Elias Assmann]

On 07/21/2014 03:40 PM, Martin Gmitra wrote:

I would like to plot valence density (lapw5) in a narrow energy window
around Fermi level (calculated by lapw2 -all flag) to which I would
like to subtract specific atomic orbital character. Say that the
density can be expressed as a combination (due to hybridization) of
atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
coefficients A(r), B(r), C(r), ... reflect hybridization. My case
would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
from modifying case.inst (lstart -sigma flag) and subtracting
case.sigma.

It looks like to dig in QTL files or can you provide another solution
or hint how to start?


If the bands in question are fully occupied, you could use Wannier 
functions.  Transform “all” bands to s,p,d-like WFs in one Wannier 
projection (using wien2wannier 
 
and Wannier90 ), then either compute the 
density |w(r)|² of the d-like WFs using ‘wplot’ and subtract from the 
total density computed by lapw5; or add the densities of the other WFs 
from ‘wplot’.


Some points to keep in mind if you decide to try this:

* The wave functions output by wplot are currently not normalized to 
unity.  If you mix densities from lapw5 and wplot, you need to control 
this carefully.


* The WFs are not atomic orbitals, i.e. you will not get exactly what 
you describe (depending on what you want to do, I suppose this might be 
an advantage or a disadvantage).  Qualitatively, the more bands you 
include in your projection, the more they will approach the atomic 
orbitals.  See  or 
 for discussions of this with respect to 
specific materials.  This means you should think carefully about what 
kind of projection is appropriate.


* While anything you do with QTLs or similar will be limited to the MT 
spheres, the WFs are not affected by RMTs.  Of course, for very 
localized states this will make little difference.



Elias


--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology

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Re: [Wien] NMR calculation showing error in corewfup

[Robert Laskowski]

Hi,

it seems that the core radial function are not printed, you have to activate
IPRINT  in inc and execute  x lcore.

regards

Robert




On 21 July 2014 AM 2:06:13 Shruba Gangopadhyay wrote:
> Dear Wien2k community,
>
> I have a question regarding running NMR module. I
> don’t have any problem when I am running NMR calculation without spin orbit
> coupling. But whenever I am adding spin orbit coupling,  I am getting
> followng error.
>
> Here is my command line
>
> *x_nmr_lapw -mode in1 -up -orb*
>
> x_nmr_lapw -up -orb -so
>
> The calculation is showing  no error upto lapw2 module. The error I am
> getting here is
>
> /usr/common/usg/wien2k/13.1/nmrc -case  yy  -mode current-green
> -up   -scratch /global/scratch2/sd/shruba/   -noco  -so
>
> forrtl: severe (64): input conversion error, unit 33, file
> /global/xx/yy.corewfup
>
> Image  PCRoutineLineSource
>
> libintlc.so.5  2B66C6B36A1E  Unknown   Unknown  Unknown
>
> libintlc.so.5  2B66C6B354B6  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5CC466E  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C30F5F  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C303E5  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C6E812  Unknown   Unknown  Unknown
>
> libifcoremt.so.5   2B66C5C6BDCE  Unknown   Unknown  Unknown
>
> nmrc   004A7446  read_cradf_97
> get_core_states.f
>
> nmrc   0048F2BC  make_current_  19  _tmp_.f
>
> nmrc   0043DBE3  MAIN__ 25  nmr.f
>
> nmrc   0042A87C  Unknown   Unknown  Unknown
>
> libc.so.6  2B66C6D96994  Unknown   Unknown  Unknown
>
> nmrc   0042A789  Unknown   Unknown  Unknown
>
> stop error
>
> I can see in corewfup/dn  file has just this five lines
>
> 12  core states for this atom
>
> 1  core states for this atom
>
> 14  core states for this atom
>
> 1  core states for this atom
>
> 1  core states for this atom
>
>  I used the updated NMR module Professor Blaha suggested couple of
> months back and tried two different cluster to run this calculation. But I
> am getting same error.
>
> I really appreciate if anyone suggest me what I am doing wrong and what
> needed to be fixed.
>
> Thanks in advance.
>
> Sincerely
>
> Shruba Gangopadhyay
>
> Postdoctoral Researcher,
>
> Department of Physics,
>
> University of California, Davis, CA, 95616 USA

--
==
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=

IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::   Co-operation
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Re: [Wien] Spontanouse Polarization

[Oleg Rubel]

Dear Mostefa,

here is what I have got for BaTiO3:

SUMMARY OF POLARIZATION CALCULATION
===
Value   |  spin   |dir(1)|dir(2)|
 dir(3)
---
Electronic polarization (C/m2) sp(1)  [-9.782796e-12, -2.902497e-13,
 4.879618e-01]
Ionic polarization (C/m2)  sp(1)  [ 1.365657e-11,  1.365657e-11,
-1.760570e-01]
Tot. spin polariz.=Pion+Pel (C/m2) sp(1)  [ 3.873774e-12,  1.336632e-11,
 3.119048e-01]
---
TOTAL POLARIZATION (C/m2)  both   [ 3.873774e-12,  1.336632e-11,
 3.119048e-01]
===

Please see the enclosed file with the full log on lambda1 case. You can
then compare to your data. One possible reason that your calculation did
not work might be related to the version of w2w (I suspect it is too old?).
Please make sure that you use the *latest version 1.0-betta4 of w2w* from
http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/
I would strongly advise to *update the BerryPI* (Version 1.2, Mar 12, 2014).

As to the second part of your question (Rhombohedral-LaCoO3 polarization in
(111) direction): I do not see a problem. You have 3 components of
polarization, which should be sufficient. It is hard to say for sure
without seeing the structure, but I suspect that you even do not need to do
the extra work with coordinate transformations as in this example (
https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-orthogonal-lattice-vectors).
Just give it a try.


Thank you
Oleg


On Sun, Jul 20, 2014 at 6:57 AM, mostefa djermouni <
djermouni_most...@yahoo.fr> wrote:

>  Dear Oleg Rubel,
>
> Please I have 2 questions:
> First, I repeat your tutorial_1 (BaTiO3) with Berrypi_1.1, but
> unfortunately, I have found this attached results, could you please help
> me.
> Second, Can I calculate Rhombohedral-LaCoO3 polarization in (111)
> direction?
>
>   Thanks in advance.
>
> ---
> Mostefa DJERMOUNI
> Modeling and Simulation in Materials Science Laboratory
> University of Sidi Bel-Abbes
> 22000 Sidi Bel-Abbes, Algeria
> Tel: +213 795 626 105
> ---
>
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>
>
[oleg@feynman lambda1]$ ls
lambda1.struct
[oleg@feynman lambda1]$ init_lapw -b -vxc 13 -ecut -6 -numk 230
next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   4   30.190264000
   30.19026400030.507736000
 NAMED ATOM: Ba1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Ti1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: O 2   Z changed to IATNR+999 to determine equivalency

ATOM  1  Ba1ATOM  4  O 2
 RMT(  1)=2.5 AND RMT(  4)=1.54000
 SUMS TO 4.04000  LT.  NN-DIST= 5.27603

ATOM  2  Ti1ATOM  3  O 1
 RMT(  2)=1.64000 AND RMT(  3)=1.54000
 SUMS TO 3.18000  LT.  NN-DIST= 3.49609

ATOM  3  O 1ATOM  2  Ti1
 RMT(  3)=1.54000 AND RMT(  2)=1.64000
 SUMS TO 3.18000  LT.  NN-DIST= 3.49609

ATOM  4  O 2ATOM  2  Ti1
 RMT(  4)=1.54000 AND RMT(  2)=1.64000
 SUMS TO 3.18000  LT.  NN-DIST= 3.78154
NN ENDS
0.002u 0.002s 0:00.06 0.0%  0+0k 0+0io 1pf+0w
>   sgroup  (08:17:47) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+0io 0pf+0w
  Names of point group: 4mm4mmC4v
  Names of point group: 4mm4mmC4v
  Names of point group: 4mm4mmC4v
  Names of point group: mm2mm2C2v
Number and name of space group: 99 (P 4 m m)
>   symmetry(08:17:47) 0.000u 0.002s 0:00.03 0.0%   0+0k 0+0io 1pf+0w
 4 Atoms found: Ba Ti O O
generate atomic configuration for atom 1 : Ba
generate atomic configuration for atom 2 : Ti
generate atomic configuration for atom 3 : O
generate atomic configuration for atom 4 : O
  SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
   11: WC-GGA (Wu-Cohen 2006)
   19: PBEsol-GGA (Perdew etal. 2008)
  SELECT ENERGY to separate core and valence 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
LSTART ENDS
>   inputfiles prepared (08:17:47)
>   inputfiles for lapw1c/2c prepared, no inve

Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

[Laurence Marks]

A kluge thought,  there may be a more elegant method.

s-like densities (not orbitals) are just in the L=0 (but there is also the
p*p, d*d etc density)
p-like density is in the L=2 (but there is also d*s
d-like density is in the L=4 etc

You could edit case.in2 to just project out various different terms and run
lapw2, then do lapw5 and probably get what you want but some careful
subtractions/additions (probably with a small piece of code rather than
automatically). This would only work within the muffin tins (I believe).

Otherwise I suspect you will have to do some coding, perhaps take the parts
of lapw2/qtl which pick the orbital character and merge this with (for
instance) filtvec.




On Mon, Jul 21, 2014 at 8:40 AM, Martin Gmitra 
wrote:

> Dear Wien2k users,
>
> I would like to plot valence density (lapw5) in a narrow energy window
> around Fermi level (calculated by lapw2 -all flag) to which I would
> like to subtract specific atomic orbital character. Say that the
> density can be expressed as a combination (due to hybridization) of
> atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
> coefficients A(r), B(r), C(r), ... reflect hybridization. My case
> would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
> from modifying case.inst (lstart -sigma flag) and subtracting
> case.sigma.
>
> It looks like to dig in QTL files or can you provide another solution
> or hint how to start?
>
> Best regards,
> Martin Gmitra
> Uni Regensburg
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] How to subtract a particular orbital character from a valence electronic density?

[Martin Gmitra]

Dear Wien2k users,

I would like to plot valence density (lapw5) in a narrow energy window
around Fermi level (calculated by lapw2 -all flag) to which I would
like to subtract specific atomic orbital character. Say that the
density can be expressed as a combination (due to hybridization) of
atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
coefficients A(r), B(r), C(r), ... reflect hybridization. My case
would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
from modifying case.inst (lstart -sigma flag) and subtracting
case.sigma.

It looks like to dig in QTL files or can you provide another solution
or hint how to start?

Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] [wien]kcomp: large error in re-interpolation of elec bands

[Sri Muralikrishna Molli, Physics, SSSIHL]

Dear Prof.Blaha and other WIEN2k users,

 I have been using BoltzTraP for performing thermoelectric
calculations of SnSe .
Although I get an output , a warning appears in the SnSe.outputtrans file:


*WARNING - kcomp: large error in re-interpolation of elec bands:*
*INCREASE LPFAC in input file.*

How much ever I increase my LPFAC, the error persists.

What exactly is the error about and what is the solution ?
Your advice in this issue would be really helpful.













*SnSe.intrans file:WIEN  # Format of DOS
 0 0 0 0.0 # iskip (not presently
used) idebug setgap shiftgap 0.340 0.0005 0.3
120# Fermilevel (Ry), energygrid, energy span around Fermilevel, number
of electronsCALC  # CALC (calculate expansion coeff),
NOCALC read from file 20,   #
lpfac, number of latt-points per k-pointBOLTZ # run
mode (only BOLTZ is supported)
 .15   # (efcut) energy range of chemical
potential 900. 30.  # Tmax,
temperature grid
 -1# energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)HISTO*
Thanking you,

Yours Sincerely,

-- 
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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[Wien] NMR calculation showing error in corewfup

[Shruba Gangopadhyay]

Dear Wien2k community,

I have a question regarding running NMR module. I
don’t have any problem when I am running NMR calculation without spin orbit
coupling. But whenever I am adding spin orbit coupling,  I am getting
followng error.

Here is my command line

*x_nmr_lapw -mode in1 -up -orb*

x_nmr_lapw -up -orb -so

The calculation is showing  no error upto lapw2 module. The error I am
getting here is

/usr/common/usg/wien2k/13.1/nmrc -case  yy  -mode current-green
-up   -scratch /global/scratch2/sd/shruba/   -noco  -so

forrtl: severe (64): input conversion error, unit 33, file
/global/xx/yy.corewfup

Image  PCRoutineLineSource

libintlc.so.5  2B66C6B36A1E  Unknown   Unknown  Unknown

libintlc.so.5  2B66C6B354B6  Unknown   Unknown  Unknown

libifcoremt.so.5   2B66C5CC466E  Unknown   Unknown  Unknown

libifcoremt.so.5   2B66C5C30F5F  Unknown   Unknown  Unknown

libifcoremt.so.5   2B66C5C303E5  Unknown   Unknown  Unknown

libifcoremt.so.5   2B66C5C6E812  Unknown   Unknown  Unknown

libifcoremt.so.5   2B66C5C6BDCE  Unknown   Unknown  Unknown

nmrc   004A7446  read_cradf_97
get_core_states.f

nmrc   0048F2BC  make_current_  19  _tmp_.f

nmrc   0043DBE3  MAIN__ 25  nmr.f

nmrc   0042A87C  Unknown   Unknown  Unknown

libc.so.6  2B66C6D96994  Unknown   Unknown  Unknown

nmrc   0042A789  Unknown   Unknown  Unknown

stop error

I can see in corewfup/dn  file has just this five lines

12  core states for this atom

1  core states for this atom

14  core states for this atom

1  core states for this atom

1  core states for this atom

 I used the updated NMR module Professor Blaha suggested couple of
months back and tried two different cluster to run this calculation. But I
am getting same error.

I really appreciate if anyone suggest me what I am doing wrong and what
needed to be fixed.

Thanks in advance.

Sincerely

Shruba Gangopadhyay

Postdoctoral Researcher,

Department of Physics,

University of California, Davis, CA, 95616 USA
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