[Wien] problem in execution

[Pooja Rana]

Respected Prof. Blaha,

Sir, I am getting the following message when i am trying to run Wien2k .


Commandline: x nn 

Program input is: "2





















"





/home/gga/new-wien/nn: error while loading shared libraries: libguide.so: 
cannot open shared object file: No such file or directory
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/gga/new-wien/nn nn.def   failed

Further that during execution of the programme I also am unable to find the 
mixer file genereted during initialisation. 

Kindly help me by guiding so that I can run the programme successfully and 
complete my work.

With kind regards and thanks,
Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA

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[Wien] Fw: Re: problem in execution

[Pooja Rana]

Sir :

Yes Sir, the compilation was successful without any error.

I successfully run the userconfig_lapw.

The contains of the .bashrc are as follows :

# .bashrc

# User specific aliases and functions

# Source global definitions
?if [ -f /etc/bashrc ]; then
 . /etc/bashrc
? fi

export PATH=$PATH:/opt/intel/fc/10.1.018/bin? bash
export PATH=$PATH:/opt/intel/idb/10.1.018/bin? bash

export MANPATH=$MANPATH:/opt/intel/idb/10.1.018/man?? bash
export MANPATH=$MANPATH:/opt/intel/fc/10.1.018/man?? bash

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/9.1.023/lib/32?? bash
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/fc/10.1.018/lib?? bash

export INCLUDE=$INCLUDE:/opt/intel/mkl/9.1.023/include?? bash

export INTEL_LICENSE_FILE=$INTEL_LICENSE_FILE:/opt/intel/licenses?? bash

export IFLPATH=$IFLPATH:/opt/intel/fc/10.1.018/lib?? bash
export MKLPATH=$MKLPATH:/opt/intel/mkl/9.1.023/lib/32?? bash
# added by WIEN2k: BEGIN
# 
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/gga/data"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="emacs"
export SCRATCH=./
export WIENROOT=/home/gga/wien2k
export W2WEB_CASE_BASEDIR=/home/gga/data
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# 
# added by WIEN2k: END 

Many thanks Sir for your kind attention and quick reply.

I tried to recompile again but failed to remove the error.

Kindly help me by guiding.

Regards,



Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA

-

--- On Tue, 7/9/10, Peter Blaha  wrote:


From: Peter Blaha 
Subject: Re: [Wien] problem in execution
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 7 September, 2010, 8:30 PM


Was siteconfig_lapw successful and without errors ???

Did you use:???userconfig_lapw ???

What is in your .bashrc file ?
What says???echo $LD_LIBRARY_PATH ?

Am 07.09.2010 14:48, schrieb Pooja Rana:
> Respected Prof. Blaha,
>
> Sir, I am getting the following message when i am trying to run Wien2k .
>
> Commandline: *x nn *
> Program input is: *"2 "*
>
> /home/gga/new-wien/nn: error while loading shared libraries: libguide.so: 
> cannot open shared object file: No such file or directory
> 0.000u 0.000s 0:00.00 0.0%??? 0+0k 0+0io 0pf+0w
> error: command???/home/gga/new-wien/nn nn.def???failed
>
> Further that during execution of the programme I also am unable to find the 
> mixer file genereted during initialisation.
>
> Kindly help me by guiding so that I can
 run the programme successfully and complete my work.
>
> With kind regards and thanks,
>
>
> /Pooja Rana
> //Research Scholar
> Condensed Matter Theory Group
> School of Studies In Physics
> Jiwaji University, GWALIOR - 474011 (M.P.), INDIA/
>
>
>
>
> ___
> 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.at? ? WWW: http://info.tuwien.ac.at/theochem/
--
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Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



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[Wien] problem in intialisation

[Pooja Rana]

Respected Prof. Blaha,,
?
Many thanks for successful compilation.
?
But now,during the intialisation of programme I am unable to find the 
Case.inm_st file in which we?acn? set?the mixing factor.
?
Kindly guide,? how to get it?
?
With many thanks and kind regards,
?
?
Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA


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[Wien] error in dstart

[Pooja Rana]

Respected Prof. Blaha and Dear Wien2k users,


Presently i am working with NaCl structure. During the initialisation of the 
structure it stops on x dstart with showing an error given below:

Error, structure doesnot appear to have variable positions!
Pairhess - Error. check file pairhess.error.
0.001u   0.004s  0:00.00   0.0%0+0k   0+0io   0pf+0w

In order to solve the above mentioned problem , we have check dstart.error file 
in our subdirectory but unable to find the solution.

Kindly help me by suggesting me the approperiate way to solve the problem.

with thanks and kind  regards,

 Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] problem regarding supercell

[Pooja Rana]

Respected Prof. Blaha and dear WIEN2K users,

Presently I am trying to define a supercell  for Na(1-x) K(x) Cl type of 
compound with fcc structure (225 Fm-3m). But I am able to create the supercell 
but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15, 
0.2,  ). 

If I  define the structure for Na and Cl only and created a supercell of 8 
atoms 
and introduce an impurity in one of the Na atom then it gives error  " atom #1 
and atom #3 coincide".

Should I  define three atoms  for Na , K, Cl simulatanoeusly during the 
structure generation with positions of Na , K, Cl ?
When I did so, I got error in dstart "unit 15 ( case.in2c) can not be opened".

Regards and thanks,

 Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] problem in lapw1

[Pooja Rana]

Respected Prof. Blaha and dear Wien2k users

I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
 'SELECT' - no energy limits found for L= 2
 'SELECT' - E-bottom -200.0   E-top -200.0 

I have tried all corrections in related files and also checked the structure 
file, it is generated successfully  without any error. I have also done 
supercell calculations with zincblende structure, without such error.

Please guide my by your suggestions , how to solve the problem.

Many thanks 

with kind regards,

Pooja Rana 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] problem with lapw1 during supercell calculations

[Pooja Rana]

Respected Prof. Blaha and dear Wien2k users

I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
 'SELECT' - no energy limits found for L= 2
 'SELECT' - E-bottom -200.0   E-top -200.0 

I have tried all corrections in related files and also checked the structure 
file, it is generated successfully  without any error. I have also done 
supercell calculations with zincblende structure, without any such type of  
error.

Please guide my by your suggestions , how to rectify the problem.

Many  thanks 

with kind regards,
 Pooja Rana 
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[Wien] supercell calculations

[Pooja Rana]

-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  32
 0 0 1 0.
-1 0 0 0.
 0 1 0 0.
  33
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  34
 0 1 0 0.
-1 0 0 0.
 0 0 1 0.
  35
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  36
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  37
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  38
 0 0-1 0.
 0 1 0 0.
 1 0 0 0.
  39
 0-1 0 0.
 0 0 1 0.
 1 0 0 0.
  40
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  41
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  42
 0 0-1 0.
 1 0 0 0.
 0 1 0 0.
  43
 0-1 0 0.
 1 0 0 0.
 0 0 1 0.
  44
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  45
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  46
-1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  47
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  48



Please suggest me how to rectify the problem,

with many thanks and kind regards,
 Pooja Rana 
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[Wien] problem during visualisation supercell structure

[Pooja Rana]

Respected Prof. Blaha and dear Wien2k users,

The structure of supercell has been generated successfully but their is problem 
to visualise the position of the doped atom using X-crysden.
The dopent is not appeared in the structre and X- crysden windows shows the 
same structure as for pure compound.

Please suggest how to resolve the problem and to get the dopent position.

Pooja Rana 

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[Wien] problem pending

[Pooja Rana]

Respected Prof. Blaha and dear wien2k users,

Sir, as per your instructions I have sent all the? informations related to my 
problem in supercell calculations.

Sir, I am still waiting for a response to get the suggesstions to the problem.

May I request for a reply, please,

with kind regards and thanks,

Pooja Rana 

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[Wien] elastic constants calculaions for hexagonal structure

[Pooja Rana]

Respected Prof. Blaha and Dear all Wien2k users

Sir, Presently I am doing calculations for elastic constants for hexagonal 
structure (wurtzite).
For this I have installed hexagonal elastic constant package according to 
instructions given users mannual for this and start calculations in hexagonal 
structure. 
But it shows some errors during these calculations:
1. NN-error at every Rmt value.
On ignoring this and procceeding forward, calculations finishes successfully.
But at last step "ana_elastic_lapw" it shows an error again,
2. case.outputeos file is not found.
Due to which no result found for elastic constants.

Please suggest me how to rectify this problem.

with regards,

Pooja Rana 

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[Wien] problem regarding PDOS

[Pooja Rana]

Respected Prof. Blaha and all dear Wien2k users,

A very Good after noon to all.

During calculations for PDOS, a problem "QTL not supported" occurs, due to 
which i am not able to get the PDOS.
?I have already successfully calculated the PDOS for the various systems 
without any such type of problem. 
I have tried with new directory and with new calculations in order to resolve 
the problem for several times but it doesn't works.

Kindly give me some suggestions how to get rid of this problem.

Many thanks in advance,

with regards,

Pooja Rana 
Research Scholar 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] no effect in shifting of f bands on application of hubbard U

[Pooja Rana]

Respected Prof. Blaha and dear WIEN2k users,
Wish u all a very happy, prosperous and promising new year.

I have countered with a problem related to rare earth intermetallics metallic 
in nature.
I have computed eletronic band structure by GGA, GGA+U and GGA+U including Spin 
orbit coupling but no effect found in the three set of calculations.

I have repeated the task number of time for different values of U, but still f 
electrons showed their concentration near fermi level around -4 eV.

Is it possible that U have no effect in some compounds??
If not then please suggest me some solutions to get rid of this problem?

Hope for the earliest reply,

With kind regards and thanks,

Pooja Rana 
Research Scholar 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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[Wien] Wien Digest, Vol 47, Issue 1

[Pooja Rana]

Respected Sir,
?while running optimization? for Cscl Phase of CdO at a=2.5828 i have faced a 
problem 
'FERMI' - EFERMI OUT OF ENERGY RANGE
?'FERMI' - STOP IN EFI
?'FERMI' - ENERGY OF LOWER BOUND :? -2.18993? 
?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND?? :?? 0.0? 
?'FERMI' - ENERGY OF UPPER BOUND :?? 3.00519? 
?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND?? :?? 8.0? 
?'FERMI' - ADD??? 8.0 
?'FERMI' - SOS 0........0500.0001.081 
?'FERMI' - NOS **
please give me a suitable solution for this,that? what i have to do.

Thank you so much.

Pooja Rana

Research Scholar

Condensed Matter Theory Group

School of Studies In Physics 

Jiwaji University, GWALIOR - 474011 (M.P.), INDIA




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[Wien] QTL-B error

[Pooja Rana]

Respected sir,
during working on HfN,VN, i have faced a problem LAPW2 QTL-B,ghost bands error, 
i tired?of ?solving this.I have also tried the solution given in FAQ of WIEN2K, 
but the problem remains as it is,plz give me solution.
?
Thanks in advance.

Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA


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[Wien] (no subject)

[Pooja Rana]

Respected Prof.Blaha,
? I am working on ZnO(wurtzite structure). when i run optimization for 
spinpolarized calculation an error occurs"can't open unit 18,INITLAPW is 
unsuccesfully aborted" applied,but it run successfully when spin is not applied 
,on the same Rmt's for ZnO.
please help to run the calculations with spin

Pooja Rana 
Research Scholar 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA


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[Wien] problem in intialization

[Pooja Rana]

Respected sir,
and dear wien2k users,
I am trying to run SCF in NaCl phase. Following error in dstart is reported 

'DSTART' - can't open unit: 15??? 
?'DSTART' -??? filename: cdo.in2c? 
?'DSTART' -? status: old? form: formatted? 

I have tried to solve it by changing RMTand global parameter, but i am unable 
to rectify the problem. 

Kindly help.

with many thanks and regards,

Pooja 




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