date:20150213

Re: [Wien] BoltzTraP

2015-02-13 Thread Brahim ABRAIME

Thank you Sir,
We will try these instructions

2015-02-13 20:36 GMT+00:00 Gavin Abo :

>  1) Download BoltzTraP.tar.bz2 from
>
> http://www.icams.de/content/?page_id=356
>
> 2) Change to and extract it in your home directory in a terminal with the
> two commands:
>
> cd ~
> tar xvf BoltzTraP.tar.bz2
>
> 3) Edit the Makefile in a text editor like gedit; in the terminal, for
> example, with the two commands:
>
> cd boltztrap-1.2.5/src/
> gedit Makefile
>
> Changing the contents in the Makefile so that it uses the same compiler
> settings that you use in siteconfig for WIEN2k usually works.
>
> For ifort, I usually make the following changes in the Makefile:
>
> 1. Comment line 4, by changing "FC = gfortran" to "#FC = gfortran"
>
> 2. Comment line 7, by changing "FOPT  = -g -march=native -funroll-loops
> -O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize
> -fexternal-blas" to "#FOPT  = -g -march=native -funroll-loops -O3
> -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize
> -fexternal-blas"
>
> 3. Comment line 10, by changing "LIBS = -llapack -lblas" to "#LIBS =
> -llapack -lblas"
>
> 4. Uncomment line 13, by changing "#FC = ifort" to "FC = ifort"
>
> 5. Uncomment line 14, by changing "#FOPT = -FR -mp1 -w -prec_div -pc80
> -pad -ip -DINTEL_VML" to "FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML"
>
> 6. Change line 22 from "#LIBS = -lmkl_lapack -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lguide" to "LIBS = -lmkl_lapack95_lp64
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread"
>
> Note: The above settings are for ifort on 64 bit Linux.  If necessary,
> further adjust the settings for your system.
>
> 4) Compile BoltzTraP in the terminal:
>
> make
>
> 5) Check if the installation is successful by running the CoSb3 example.
>
> Continue in the terminal with the three commands:
>
> cd ..
> cd tests/CoSb3/
> ~/boltztrap-1.2.5/src/x_trans BoltzTraP
>
> If the run completes successfully, it should output something similar to:
>
>   BoltzTraP vs 1.2.5 =
>  CoSb3
>
>   
>1.09124078584052   7.469009471850292E-002  5.000E-004
> npoints
> 2034
> Doping level number 1 n =  0.100E+21 carriers/cm3
>   Doping corresponds to   3.691981999400772E-002  excess holes per unit
> cell
> Doping level number 2 n = -0.100E+21 carriers/cm3
>   Doping corresponds to  -3.691981999400772E-002  excess electrons per
> unit cell
> 85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w
>
>
> On 2/13/2015 9:18 AM, Brahim ABRAIME wrote:
>
> Dear Developpers and Users,
>
>  I would like to use BoltzTraP package within Wien2K but I do not know
> how to install it
>
>
>  Could You help me please
> Thank You ALL
>
>  --
>
>
>
> *Cordialement ** *
> B.ABRAIME
>  *Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science,
> Innovation and Research  ) *
> *Doctorant chercheur *
> * au laboratoire de magnétisme et physique des hautes énergies *
>
> *LMPHE *
>
> *Faculté des sciences Rabat *
>
> *Université Mohamed V *
>
> *E-mails:  b.abra...@gmail.com  *
>
> *b.abra...@mascir.com  *
>
>
> *GSM: (+212) 6 72 48 67 77*
> *(+212) 6 90 96 87 71 ***
>
>
> ___
> 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
>
>


-- 



*Cordialement***
B.ABRAIME
*Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science,
Innovation and Research )*
*Doctorant chercheur *
* au laboratoire de magnétisme et physique des hautes énergies*

*LMPHE*

*Faculté des sciences Rabat*

*Université Mohamed V*

*E-mails:  b.abra...@gmail.com *

*b.abra...@mascir.com *


*GSM: (+212) 6 72 48 67 77   *
*(+212) 6 90 96 87 71***
___
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Re: [Wien] BoltzTraP

2015-02-13 Thread Gavin Abo


1) Download BoltzTraP.tar.bz2 from

http://www.icams.de/content/?page_id=356

2) Change to and extract it in your home directory in a terminal with 
the two commands:


cd ~
tar xvf BoltzTraP.tar.bz2

3) Edit the Makefile in a text editor like gedit; in the terminal, for 
example, with the two commands:


cd boltztrap-1.2.5/src/
gedit Makefile

Changing the contents in the Makefile so that it uses the same compiler 
settings that you use in siteconfig for WIEN2k usually works.


For ifort, I usually make the following changes in the Makefile:

1. Comment line 4, by changing "FC = gfortran" to "#FC = gfortran"

2. Comment line 7, by changing "FOPT  = -g -march=native -funroll-loops 
-O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas" to "#FOPT  = -g -march=native -funroll-loops -O3 
-ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas"


3. Comment line 10, by changing "LIBS = -llapack -lblas" to "#LIBS = 
-llapack -lblas"


4. Uncomment line 13, by changing "#FC = ifort" to "FC = ifort"

5. Uncomment line 14, by changing "#FOPT = -FR -mp1 -w -prec_div -pc80 
-pad -ip -DINTEL_VML" to "FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML"


6. Change line 22 from "#LIBS = -lmkl_lapack -lmkl_intel_lp64 
-lmkl_sequential -lmkl_core -lguide" to "LIBS = -lmkl_lapack95_lp64 
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread"


Note: The above settings are for ifort on 64 bit Linux.  If necessary, 
further adjust the settings for your system.


4) Compile BoltzTraP in the terminal:

make

5) Check if the installation is successful by running the CoSb3 example.

Continue in the terminal with the three commands:

cd ..
cd tests/CoSb3/
~/boltztrap-1.2.5/src/x_trans BoltzTraP

If the run completes successfully, it should output something similar to:

  BoltzTraP vs 1.2.5 =
 CoSb3
  
   1.09124078584052   7.469009471850292E-002 5.000E-004 
npoints

2034
Doping level number 1 n =  0.100E+21 carriers/cm3
  Doping corresponds to   3.691981999400772E-002  excess holes per unit 
cell

Doping level number 2 n = -0.100E+21 carriers/cm3
  Doping corresponds to  -3.691981999400772E-002  excess electrons per 
unit cell

85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w

On 2/13/2015 9:18 AM, Brahim ABRAIME wrote:

Dear Developpers and Users,

I would like to use BoltzTraP package within Wien2K but I do not know 
how to install it



Could You help me please
Thank You ALL

--
*Cordialement

**
*
B.ABRAIME
*Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced 
Science, Innovation and Research *

*)*
**
*Doctorant chercheur ** au laboratoire de magnétisme et physique des 
hautes énergies

*
*LMPHE
*
*Faculté des sciences Rabat
*
*Université Mohamed V
*
*E-mails: b.abra...@gmail.com 
*
***b.abra...@mascir.com 
*

*GSM: (+212) 6 72 48 67 77
***(+212) 6 90 96 87 71

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Re: [Wien] electron doping while maintaining the overall neutrality of the system

2015-02-13 Thread Peter Blaha

Of course this procedure is to introduce a background charge so that the 
system is neutral again.
And of course, when you increase NE by "delta", you should use also this 
"delta" in case.inm, not just +-1.


PS: Another way to balance the chrge is by the virtual crystal 
approximation, which would mean that you change the nuclear charge Z of 
one of your atoms by "delta". (Multiplicities !)


Am 13.02.2015 um 16:36 schrieb Mohammed Abujafar:

Dear WIEN2k developers and users,
Hi,
I am inquiring about the possibility of describing with WIEN2K a doped
system by varying the total number of electrons (NE) while keeping the
system neutral.
In particular I found in the web that the electron number can be
varied by changing the parameter NE in the file case.in2  and by setting +1
or -1 in the file  case.inm .
The question is: Does this procedure merely increment the NE leaving the
system charged because of an unbalanced NE or a corresponding background
charge is (or can be) introduced to balance the changed NE to leave the
system neutral?
Your help is highly appreciated.
With best regards
Mohammed



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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] BoltzTraP

2015-02-13 Thread Brahim ABRAIME

Dear Developpers and Users,

I would like to use BoltzTraP package within Wien2K but I do not know how
to install it


Could You help me please
Thank You ALL

-- 



*Cordialement***
B.ABRAIME
*Doctorant chercheur à MAScIR (Moroccan Foundation for Advanced Science,
Innovation and Research )*
*Doctorant chercheur *
* au laboratoire de magnétisme et physique des hautes énergies*

*LMPHE*

*Faculté des sciences Rabat*

*Université Mohamed V*

*E-mails:  b.abra...@gmail.com *

*b.abra...@mascir.com *


*GSM: (+212) 6 72 48 67 77   *
*(+212) 6 90 96 87 71***
___
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] electron doping while maintaining the overall neutrality of the system

2015-02-13 Thread Mohammed Abujafar

Dear WIEN2k developers and users,Hi,
I am inquiring about the possibility of describing with WIEN2K a doped 
system by varying the total number of electrons (NE) while keeping the 
system neutral.
In particular I found in the web that the electron number can be 
varied by changing the parameter NE in the file case.in2  and by setting +1 
or -1 in the file  case.inm .
The question is: Does this procedure merely increment the NE leaving the 
system charged because of an unbalanced NE or a corresponding background 
charge is (or can be) introduced to balance the changed NE to leave the 
system neutral?Your help is highly appreciated.With best regardsMohammed

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Re: [Wien] BoltzTraP

Re: [Wien] BoltzTraP

Re: [Wien] electron doping while maintaining the overall neutrality of the system

[Wien] BoltzTraP

[Wien] electron doping while maintaining the overall neutrality of the system

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