date:20150326

Re: [Wien] Error message during scf calculation

2015-03-26 Thread farouk boutaiba

Thank sir, i have copied the two file mkl_vml.fi and mkl_vml.f90 in the 
directories lapw0, lapw1, lapw2, hf, mixer, and vecpratt, and the probleme is 
resolved.Thank you for your help.
 BOUTAIBA FaroukDepartement of PhysicsFaculty of ScienceUniversity of Science 
and Technology of OranP.O.Box:1505 El M'Naouer31000   OranAlgeria
 


 Le Jeudi 26 mars 2015 13h27, farouk boutaiba  a écrit 
:
   

 I have this message:! file: mkl_vmf.fithank you for your help.
 BOUTAIBA FaroukDepartment of PhysicsFaculty of ScienceUniversity of Science 
and Technology of OranP.O.Box: 1505 El M'Naouer31000 OranAlgeria
 


 Le Mercredi 25 mars 2015 19h01, farouk boutaiba  a 
écrit :
   

 I have change -L to -I as you told me 
"-I/opt/intel/composer_xe_2013.0.079/mkl/include" after $(FOPT) in the Linker 
Flags, but after compilation i have the same message error.thank you sir 
BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran  Algeria  



 Le Mercredi 25 mars 2015 14h43, farouk boutaiba  a 
écrit :
   

 I have used wien2k 2014, but diring compilation a got these 
message:compilation aborted for W2kinit_tmp.F (code 1)
make[1]: *** [W2kinit.o] Erreur 1
make[1] : on quitte le rÃ©pertoire Â« /root/wien2k_14/SRC_vecpratt Â»
make: *** [real] Erreur 2

and after compilation i have this message:Compile time errors (if any) were:
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi' Thank for your help

 BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran  Algeria 
 


   

   

  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Gavin Abo


Sorry, in siteconfig, add to the end of your Compiler options:

-I/opt/intel/composer_xe_2013.0.079/mkl/include

-

I found in at least one module that mkl_vml.fi is needed earlier in the 
compile stage:


root@computername:~/WIEN2k# cd SRC_vecpratt/
root@computername:~/WIEN2k/SRC_vecpratt# grep FOPT Makefile
# FOPT . optimization flags
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io

LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
FFLAGS = $(FGEN) $(FOPT)
root@computername:~/WIEN2k/SRC_vecpratt# grep 5102 *.msg
W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
root@computername:~/WIEN2k/SRC_vecpratt# cat compile.msg
...
ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io  -c W2kinit_tmp.F

W2kinit_tmp.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
...
root@computername:~/WIEN2k/SRC_vecpratt# gedit Makefile
root@computername:~/WIEN2k/SRC_vecpratt# grep FOPT Makefile
# FOPT . optimization flags
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io -I/opt/intel/composer_xe_2013_sp1.1.106/mkl/include

LDFLAGS = $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
FFLAGS = $(FGEN) $(FOPT)
root@computername:~/WIEN2k/SRC_vecpratt# rm compile.msg
root@computername:~/WIEN2k/SRC_vecpratt# make |& tee -a compile.msg
root@computername:~/WIEN2k/SRC_vecpratt# grep 5102 *.msg
root@computername:~/WIEN2k/SRC_vecpratt#
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Pascal Boulet


I do not think that there is a mistake in the flags. See what I have in the 
OPTIONS file:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io
current:FFTW_OPT:-DFFTW3 -I/opt/software/libraries/fftw3/3.3.4/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/software/libraries/fftw3/3.3.4/lib
current:LDFLAGS:$(FOPT) 
-L/opt/software/intel/composer_xe_2015.0.090/mkl/lib/intel64 -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:intel64

BTW, I also had to give the full path to mkl: the MKLROOT variable did not 
work. We have intel 15.0.090 installed. 

The libraries/compilers have not been installed by myself, nor by root, but by 
a system manager (supercomputing center). I am just using what is installed to 
compile my own version of wien2k. The mkl_vml* files are readable (but not 
writable) by anyone using the supercomputer.
So, maybe your option b) is the correct one.

Pascal


Le 26 mars 2015 à 16:11, Gavin Abo  a écrit :

> Good, that means that the file mkl_vml.fi exists and can be opened.  However, 
> I don't know why you still have the error that it cannot open the file, when 
> it can be opened.
> 
> The only things I can currently think of that could cause that are:
> 
> a) When you added the -I line in siteconfig to the Linker Flags, maybe the 
> change was not saved or a typo was made in entering the include location.
> 
> b) A switch between accounts might be happening in the terminal, where the 
> accounts do not have the same file permissions.  For example, if the head 
> command was ran as root, but then siteconfig was ran as a user.
> 
> On 3/26/2015 6:27 AM, farouk boutaiba wrote:
>> I have this message:
>> ! file: mkl_vmf.fi
>> thank you for your help.
>> 
>>  
>> BOUTAIBA Farouk
>> Department of Physics
>> Faculty of Science
>> University of Science and Technology of Oran
>> P.O.Box: 1505 El M'Naouer
>> 31000 Oran
>> Algeria
>> 
>> 
>> 
>> 
>> Le Mercredi 25 mars 2015 19h01, farouk boutaiba  a 
>> écrit :
>> 
>> 
>> I have change -L to -I as you told me 
>> "-I/opt/intel/composer_xe_2013.0.079/mkl/include" 
>> after $(FOPT) in the Linker Flags, but after compilation i have the same 
>> message error.
>> thank you sir
>>  BOUTAIBA Farouk
>>  Department of Physics
>>  Faculty of Science
>>  University of Science and Technology of Oran
>>  P.O.Box: 1505 El M'Naouer
>>  31000 Oran  Algeria 
>> 
>> 
>> 
>> 
>> Le Mercredi 25 mars 2015 14h43, farouk boutaiba  a 
>> écrit :
>> 
>> 
>> I have used wien2k 2014, but diring compilation a got these message:
>> compilation aborted for W2kinit_tmp.F (code 1)
>> make[1]: *** [W2kinit.o] Erreur 1
>> make[1] : on quitte le rÃ©pertoire Â« /root/wien2k_14/SRC_vecpratt Â»
>> make: *** [real] Erreur 2
>> 
>> and after compilation i have this message:
>> Compile time errors (if any) were:
>> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
>> 'mkl_vml.fi'
>> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
>> 'mkl_vml.fi'
>> SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
>> 'mkl_vml.fi'
>> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi'
>> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi'
>> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi'
>> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi'
>> SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
>> 'mkl_vml.fi'
>> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi'
>> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
>> file 'mkl_vml.fi' 
>> Thank for your help
>> 
>>  BOUTAIBA Farouk
>>  Department of Physics
>>  Faculty of Science
>>  University of Science and Technology of Oran
>>  P.O.Box: 1505 El M'Naouer
>>  31000 Oran  Algeria 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 
13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si 
nécessaire.

___

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Gavin Abo

Good, that means that the file mkl_vml.fi exists and can be opened.  
However, I don't know why you still have the error that it cannot open 
the file, when it can be opened.


The only things I can currently think of that could cause that are:

a) When you added the -I line in siteconfig to the Linker Flags, maybe 
the change was not saved or a typo was made in entering the include 
location.


b) A switch between accounts might be happening in the terminal, where 
the accounts do not have the same file permissions.  For example, if the 
head command was ran as root, but then siteconfig was ran as a user.


On 3/26/2015 6:27 AM, farouk boutaiba wrote:

I have this message:
! file: mkl_vmf.fi
thank you for your help.

BOUTAIBA Farouk
Department of Physics
Faculty of Science
University of Science and Technology of Oran
P.O.Box: 1505 El M'Naouer
31000 Oran
Algeria




Le Mercredi 25 mars 2015 19h01, farouk boutaiba  
a écrit :



I have change -L to -Ias you told me  
"-I/opt/intel/composer_xe_2013.0.079/mkl/include"

after $(FOPT) in the Linker Flags, but after compilation i have the same 
message error.
thank you sir
/  BOUTAIBA Farouk
//  Department of Physics
//  Faculty of Science
//  University of Science and Technology of Oran
//  P.O.Box: 1505 El M'Naouer
//  31000 Oran//Algeria/  





Le Mercredi 25 mars 2015 14h43, farouk boutaiba  
a écrit :



I have used wien2k 2014, but diring compilation a got these message:
compilation aborted for W2kinit_tmp.F (code 1)
make[1]: *** [W2kinit.o] Erreur 1
make[1] : on quitte le rÃ©pertoire Â« /root/wien2k_14/SRC_vecpratt Â»
make: *** [real] Erreur 2

and after compilation i have this message:
Compile time errors (if any) were:
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi'
Thank for your help

/  BOUTAIBA Farouk
//  Department of Physics
//  Faculty of Science
//  University of Science and Technology of Oran
//  P.O.Box: 1505 El M'Naouer
//  31000 Oran//Algeria/  
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Pascal Boulet

Hello,

This is document in the FAC on wien2k website. 

Two possibilities:
1- Either your mkl libraries do not have this file and you have to follow the 
recommandation in the FAC;
2- Or, for some reason this file exists (search it in mkl directories) but is 
not found when you build wien2k. This has happened to me recently. In this 
case, I have copied the mkl_vml.fi and the mkl_vml_f90 files in the directories 
where they are needed (lapw0, lapw1, lapw2, hf, mixer, vecpratt). This way, the 
compilation worked fine.

HTH
Pascal


Le 26 mars 2015 à 13:27, farouk boutaiba  a écrit :

> I have this message:
> ! file: mkl_vmf.fi
> thank you for your help.
> 
>  
> BOUTAIBA Farouk
> Department of Physics
> Faculty of Science
> University of Science and Technology of Oran
> P.O.Box: 1505 El M'Naouer
> 31000 Oran
> Algeria
> 
> 
> 
> 
> Le Mercredi 25 mars 2015 19h01, farouk boutaiba  a écrit 
> :
> 
> 
> I have change -L to -I as you told me 
> "-I/opt/intel/composer_xe_2013.0.079/mkl/include" 
> after $(FOPT) in the Linker Flags, but after compilation i have the same 
> message error.
> thank you sir
>  BOUTAIBA Farouk
>  Department of Physics
>  Faculty of Science
>  University of Science and Technology of Oran
>  P.O.Box: 1505 El M'Naouer
>  31000 Oran  Algeria 
> 
> 
> 
> 
> Le Mercredi 25 mars 2015 14h43, farouk boutaiba  a écrit 
> :
> 
> 
> I have used wien2k 2014, but diring compilation a got these message:
> compilation aborted for W2kinit_tmp.F (code 1)
> make[1]: *** [W2kinit.o] Erreur 1
> make[1] : on quitte le rÃ©pertoire Â« /root/wien2k_14/SRC_vecpratt Â»
> make: *** [real] Erreur 2
> 
> and after compilation i have this message:
> Compile time errors (if any) were:
> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
> 'mkl_vml.fi'
> SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
> 'mkl_vml.fi'
> SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
> 'mkl_vml.fi'
> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi'
> SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi'
> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi'
> SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi'
> SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
> 'mkl_vml.fi'
> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi'
> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
> file 'mkl_vml.fi' 
> Thank for your help
> 
>  BOUTAIBA Farouk
>  Department of Physics
>  Faculty of Science
>  University of Science and Technology of Oran
>  P.O.Box: 1505 El M'Naouer
>  31000 Oran  Algeria 
> 
>  
> 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] t2g -eg plot

2015-03-26 Thread Rishi Singh

Yes, you can plot...See User guide..


On 3/26/15, Vijeta Singh  wrote:
> Dear WIEN2k users
>
> I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the
> DOS.
> Is it possible to plot t2g and eg states in different color? I am using
> grace for plotting software.
>
> Thanks & Regards
> Vijeta Singh
> Research - Scholar
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Space group P4(2)/nmc (137)

2015-03-26 Thread Víctor Luaña Cabal

On Thu, Mar 26, 2015 at 02:51:13PM +0100, Ary Ferreira wrote:
> Please,
> 
> I'm trying to use the makestruct script to build the structure of
> tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
> group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
> and there are 6 atomic positions in the full cell:
> 
> [symbol] [id] [WP] [x] [y] [z]
> Zr 1 2a 0. 0. 0.
> Zr 2 2a 0.5000 0.5000 0.5000
> O 1 4d 0. 0.5000 0.1850
> O 2 4d 0.5000 0. -0.1850
> O 3 4d 0. 0.5000 0.6850
> O 4 4d 0.5000 0. 0.3150

Ary,

Let's us forget programs. In the bilbao crystallographic server
you find:

space group P4(2)/nmc (137) , Wyckoff positions:



(2a) (3/4,1/4,3/4),(1/4,3/4,1/4)

Does not coincide with your positions, so the setting is not in the
same origin. However, the same page lets you displace the origen to the
reference of your data:

(2a) - (0.75,0.25,0.75) -> (0,0,0)

Now continues ...

This page lets you decide any origin:



Best regards,
 Dr. Víctor Luaña
--
 .  ."The hardest part in solving a problem is recognizing
/ `' \   its existence. Learning the causes CAN be the road to
   /(o)(o)\  the solution."
  /`. \/ .'\  -- ¿?
 /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
 |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
 |  |'`'`|  | actitud"
  \/`'`'`'\/  -- Jorge Wasenberg, 2015
===(((==)))==+=
!Dr.Víctor Luaña ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   vic...@fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
++
 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Space group P4(2)/nmc (137)

2015-03-26 Thread Peter Blaha


Yes, this space group has   2 different "settings".

Wien2k needs the one with inversion symmetry (it has a (-x,-y,-z) 
operation (in the general 16h position), while the "wrong" setting has a 
(1/2-x,1/2-y,1/2-z) instead.


when you compare the positions, you also see what you have to change:


2a: 0,0,0 --> 1/4,3/4,1/4   (and you should specify only one Zr)
4d: 0,.5,.185 --> 1/4,1/4,1/4+.185



On 03/26/2015 02:51 PM, Ary Ferreira wrote:

Please,

I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the
space group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c
=5.27 Ang., and there are 6 atomic positions in the full cell:

[symbol] [id] [WP] [x] [y] [z]
Zr 1 2a 0. 0. 0.
Zr 2 2a 0.5000 0.5000 0.5000
O 1 4d 0. 0.5000 0.1850
O 2 4d 0.5000 0. -0.1850
O 3 4d 0. 0.5000 0.6850
O 4 4d 0.5000 0. 0.3150

I could build these coordinates taking the Zr(1) and the O(1) and the
symmetry operations of the space group. The structure and atomic
distances are the same of the reported crystallographic data. However,
when I try to use the makestruct script entering with the space group
and these two coordinates, the structure created have a huge number of
atoms. Is this space group another case for which it is necessary to
transform to another one using
SETSTRU(http://www.cryst.ehu.es/cryst/setstru.html
)? Below is how I' using the
script:


*  *
**   Terminal struct maker**
** (C) 2012 by Morteza Jamal  **
*  *

TITLE :TZIRCONIA

  This Program accepts a SPACE GROUP  (symbol or number)   or a
 LATTICE TYPE (P, F, B, H, R, CXY, CXZ, CYZ ).
  But, with LATTICE TYPE YOU HAVE TO put in all the atomic positions by
hand.

Would you like to enter  Spacegroup or Lattice (S/L)(def=S)?
SPACE GROUP: (type ENTER or give first LETTER for a list)
give SPACE GROUP as SYMBOL or NUMBER: 137
  Info:  space group is : 137 P P42/nmc -P4ac;-2a

Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):
Lattice PARAMETERS as a b c (3 numbers):3.64000 3.64000 5.27000
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 90.0):
NUMBER INEQUEVALENT ATOMS :2
ATOM  1 (ELEMENT): Zr
POSITION OF ATOM Zr as X,Y,Z (def=0 0 0) :0. 0. 0.
ATOM  2 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0. 0.5000 0.1850

  Now, 'datastruct' file is ready.
We Run 'Tmaker' for making WIEN2k struct file.

  P42/nmc
6.878605835098656.878605835098659.95886064587085
90.090.090.0
  ATOM NAME:Zr
  Zr/10.  0.  0.
  Zr/20.5000  0.  0.5000
  Zr/30.5000  0.  0.
  Zr/40.5000  0.5000  0.
  Zr/50.5000  0.5000  0.5000
  Zr/60.  0.5000  0.5000
  Zr/70.  0.5000  0.
  Zr/80.  0.  0.5000
  ATOM NAME:O
  O/1 0.  0.5000  0.1850
  O/2 0.  0.5000  0.8150
  O/3 0.  0.  0.6850
  O/4 0.  0.  0.3150
  O/5 0.5000  0.5000  0.1850
  O/6 0.5000  0.5000  0.8150
  O/7 0.5000  0.  0.1850
  O/8 0.5000  0.  0.8150
  O/9 0.  0.5000  0.6850
  O/100.  0.5000  0.3150
  O/110.5000  0.5000  0.6850
  O/120.5000  0.5000  0.3150
  O/130.  0.  0.1850
  O/140.  0.  0.8150
  O/150.5000  0.  0.6850
  O/160.5000  0.  0.3150

  'init.struct' file is ready

SETTING UP SPHERE RadII:
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
0.1
  specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about
   1.d-5, 20)]
  DSTMAX:   20.0
  iix,iiy,iiz   4   4   3   27.514424000
27.51442400029.876583000

ERROR !!!
  RMT(  1)=2.0 AND RMT(  2)=2.0
  SUMS TO 4.0 GT NNN-DIST= 1.84239

ERROR !!!
  RMT(  1)=2.0 AND RMT(  1)=2.0
  SUMS TO 4.0 GT NNN-DIST= 3.43930

ERROR !!!
  RMT(  2)=2.0 AND RMT(  2)=2.0
  SUMS TO 4.0 GT NNN-DIST= 1.29465

ERROR !!!
  RMT(  2)=2.0 AND RMT(  1)=2.0
  SUMS TO 4.0 GT NNN-DIST= 1.84239
NN ENDS
0.124u 0.004s 0:00.13 92.3%0+0k 0+376io 0pf+0w
atom  Z   RMT-max   RMT
  1  40.0  0.96   0.96
  2   8.0  0.64   0.64
fileinit

[Wien] Space group P4(2)/nmc (137)

2015-03-26 Thread Ary Ferreira

Please,

I'm trying to use the makestruct script to build the structure of
tetragonal zirconia. According to [Acta Cryst. (1962). 15, 1187], the space
group is P4(2)/nmc (137), the parameters are a = 3.64 Ang., c =5.27 Ang.,
and there are 6 atomic positions in the full cell:

[symbol] [id] [WP] [x] [y] [z]
Zr 1 2a 0. 0. 0.
Zr 2 2a 0.5000 0.5000 0.5000
O 1 4d 0. 0.5000 0.1850
O 2 4d 0.5000 0. -0.1850
O 3 4d 0. 0.5000 0.6850
O 4 4d 0.5000 0. 0.3150

I could build these coordinates taking the Zr(1) and the O(1) and the
symmetry operations of the space group. The structure and atomic distances
are the same of the reported crystallographic data. However, when I try to
use the makestruct script entering with the space group and these two
coordinates, the structure created have a huge number of atoms. Is this
space group another case for which it is necessary to transform to another
one using SETSTRU (http://www.cryst.ehu.es/cryst/setstru.html
)? Below is how I' using the
script:


*  *
**   Terminal struct maker**
** (C) 2012 by Morteza Jamal  **
*  *

TITLE :TZIRCONIA

 This Program accepts a SPACE GROUP  (symbol or number)   or a
LATTICE TYPE (P, F, B, H, R, CXY, CXZ, CYZ ).
 But, with LATTICE TYPE YOU HAVE TO put in all the atomic positions by hand.

Would you like to enter  Spacegroup or Lattice (S/L)(def=S)?
SPACE GROUP: (type ENTER or give first LETTER for a list)
give SPACE GROUP as SYMBOL or NUMBER: 137
 Info:  space group is : 137 P P42/nmc -P4ac;-2a

Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):
Lattice PARAMETERS as a b c (3 numbers):3.64000 3.64000 5.27000
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 90.0):
NUMBER INEQUEVALENT ATOMS :2
ATOM  1 (ELEMENT): Zr
POSITION OF ATOM Zr as X,Y,Z (def=0 0 0) :0. 0. 0.
ATOM  2 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0. 0.5000 0.1850

 Now, 'datastruct' file is ready.
We Run 'Tmaker' for making WIEN2k struct file.

 P42/nmc
   6.878605835098656.878605835098659.95886064587085
   90.090.090.0
 ATOM NAME:Zr
 Zr/10.  0.  0.
 Zr/20.5000  0.  0.5000
 Zr/30.5000  0.  0.
 Zr/40.5000  0.5000  0.
 Zr/50.5000  0.5000  0.5000
 Zr/60.  0.5000  0.5000
 Zr/70.  0.5000  0.
 Zr/80.  0.  0.5000
 ATOM NAME:O
 O/1 0.  0.5000  0.1850
 O/2 0.  0.5000  0.8150
 O/3 0.  0.  0.6850
 O/4 0.  0.  0.3150
 O/5 0.5000  0.5000  0.1850
 O/6 0.5000  0.5000  0.8150
 O/7 0.5000  0.  0.1850
 O/8 0.5000  0.  0.8150
 O/9 0.  0.5000  0.6850
 O/100.  0.5000  0.3150
 O/110.5000  0.5000  0.6850
 O/120.5000  0.5000  0.3150
 O/130.  0.  0.1850
 O/140.  0.  0.8150
 O/150.5000  0.  0.6850
 O/160.5000  0.  0.3150

 'init.struct' file is ready

SETTING UP SPHERE RadII:
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
0.1
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   3   27.514424000
   27.51442400029.876583000

   ERROR !!!
 RMT(  1)=2.0 AND RMT(  2)=2.0
 SUMS TO 4.0 GT NNN-DIST= 1.84239

   ERROR !!!
 RMT(  1)=2.0 AND RMT(  1)=2.0
 SUMS TO 4.0 GT NNN-DIST= 3.43930

   ERROR !!!
 RMT(  2)=2.0 AND RMT(  2)=2.0
 SUMS TO 4.0 GT NNN-DIST= 1.29465

   ERROR !!!
 RMT(  2)=2.0 AND RMT(  1)=2.0
 SUMS TO 4.0 GT NNN-DIST= 1.84239
NN ENDS
0.124u 0.004s 0:00.13 92.3%0+0k 0+376io 0pf+0w
atom  Z   RMT-max   RMT
 1  40.0  0.96   0.96
 2   8.0  0.64   0.64
fileinit.struct_setrmt   generated
rerun setrmt ?(y,N) (def=N):

The file   init.struct   has been created

  for modifications of your input you can also edit file datastruct and run
  Tmaker / setrmt init -r Xindividually

Thank you very much,

Ary Ferreira

-- 
http://lattes.cnpq.br/8221674673413336
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail

Re: [Wien] Error message during scf calculation

2015-03-26 Thread farouk boutaiba

I have this message:! file: mkl_vmf.fithank you for your help.
 BOUTAIBA FaroukDepartment of PhysicsFaculty of ScienceUniversity of Science 
and Technology of OranP.O.Box: 1505 El M'Naouer31000 OranAlgeria
 


 Le Mercredi 25 mars 2015 19h01, farouk boutaiba  a 
écrit :
   

 I have change -L to -I as you told me 
"-I/opt/intel/composer_xe_2013.0.079/mkl/include" after $(FOPT) in the Linker 
Flags, but after compilation i have the same message error.thank you sir 
BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran  Algeria  



 Le Mercredi 25 mars 2015 14h43, farouk boutaiba  a 
écrit :
   

 I have used wien2k 2014, but diring compilation a got these 
message:compilation aborted for W2kinit_tmp.F (code 1)
make[1]: *** [W2kinit.o] Erreur 1
make[1] : on quitte le rÃ©pertoire Â« /root/wien2k_14/SRC_vecpratt Â»
make: *** [real] Erreur 2

and after compilation i have this message:Compile time errors (if any) were:
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_hf/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw1/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_lapw2/compile.msg:W2kinit_tmp_.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_mixer/compile.msg:W2kinit.F(28): error #5102: Cannot open include file 
'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi'
SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include 
file 'mkl_vml.fi' Thank for your help

 BOUTAIBA Farouk
 Department of Physics
 Faculty of Science
 University of Science and Technology of Oran
 P.O.Box: 1505 El M'Naouer
 31000 Oran  Algeria 
 


   

  ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] t2g -eg plot

2015-03-26 Thread Vijeta Singh

Dear WIEN2k users

I am using WIEN2k 13.1 version. I have a small doubt regarding plotting the
DOS.
Is it possible to plot t2g and eg states in different color? I am using
grace for plotting software.

Thanks & Regards
Vijeta Singh
Research - Scholar
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error message during scf calculation

Re: [Wien] Error message during scf calculation

Re: [Wien] Error message during scf calculation

Re: [Wien] Error message during scf calculation

Re: [Wien] Error message during scf calculation

Re: [Wien] t2g -eg plot

Re: [Wien] Space group P4(2)/nmc (137)

Re: [Wien] Space group P4(2)/nmc (137)

[Wien] Space group P4(2)/nmc (137)

Re: [Wien] Error message during scf calculation

[Wien] t2g -eg plot

11 matches

Site Navigation

Mail list logo

Footer information