From ferminlung at gmail.com  Wed Sep 16 05:43:44 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Wed, 16 Sep 2015 11:43:44 +0800
Subject: [xcrysden] Error when rendering the fermi surface
Message-ID: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>

Dear developers and users,

I want to plot the 3D fermi surface using Xcrysden after the calculation in
wien2k with mpi parallelization. The following error occurs:

*"ERROR: while executing **exec **~/XCrySDen/bin/wn_readbakgen bakgen.def"*

in more info it says* "child killed. Segmentation violation"*


From gsabo at crimson.ua.edu  Wed Sep 16 06:10:40 2015
From: gsabo at crimson.ua.edu (Gavin Abo)
Date: Tue, 15 Sep 2015 22:10:40 -0600
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>
References: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>
Message-ID: <55F8EBC0.2090001@crimson.ua.edu>

Have you tried to combine all of the case.output1_* files together with 
the cat command [1,2]?

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html

On 9/15/2015 9:43 PM, lung Fermin wrote:
> Dear developers and users,
>
> I want to plot the 3D fermi surface using Xcrysden after the 
> calculation in wien2k with mpi parallelization. The following error 
> occurs:
> /"ERROR: while executing //exec //~/XCrySDen/bin/wn_readbakgen 
> bakgen.def"/
> in more info it says/"child killed. Segmentation violation"/
> From the mailing list, I learnt that Xcrysden only recognizes the 
> /case.output1/ file. So I tried renaming the case.output1_1 file from 
> mpi outputs but the error persists.
> How shall I overcome this problem?
> Thanks,
> Fermin
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From ferminlung at gmail.com  Wed Sep 16 08:19:54 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Wed, 16 Sep 2015 14:19:54 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <55F8EBC0.2090001@crimson.ua.edu>
References: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>
	<55F8EBC0.2090001@crimson.ua.edu>
Message-ID: <CAFZG4C6_F2CZWziAvhdzuzHJwzFKDa+28TZm=Nx+Sjv9seNLHg@mail.gmail.com>

Thanks for the information.

I didn't use k point parallelization.
The files obtained from mpi are just case.output1_1_proc_xx and
case.output1_1. I think the proc_xx ones have already been combined to the
output1_1 by wien2k, right?

I also did try to combine the proc_xx files but still obtained the same
error.

I am wondering if this error related to the way I did the calculation. I did
1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv
2. Then the result is saved in a folder by
    save_lapw -d rkm7_200k_pbe
3. after sometime, I want to calculate the FS and so I copy the files from
the folder rkm7_200k_pbe
4. Then I created the klist in Xcrysden and run
x lapw1 -p -c
x lapw2 -p -c -fermi

2015-09-16 12:10 GMT+08:00 Gavin Abo <gsabo at crimson.ua.edu>:

> Have you tried to combine all of the case.output1_* files together with
> the cat command [1,2]?
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html
>
>
> On 9/15/2015 9:43 PM, lung Fermin wrote:
>
> Dear developers and users,
>
> I want to plot the 3D fermi surface using Xcrysden after the calculation
> in wien2k with mpi parallelization. The following error occurs:
>
> *"ERROR: while executing **exec **~/XCrySDen/bin/wn_readbakgen bakgen.def"*
>
> in more info it says* "child killed. Segmentation violation"*
>
> From the mailing list, I learnt that Xcrysden only recognizes the *case.output1* file. So I tried renaming the case.output1_1 file from mpi outputs but the error persists.
>
> How shall I overcome this problem?
>
> Thanks,
>
> Fermin
>
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>
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From pblaha at theochem.tuwien.ac.at  Wed Sep 16 11:52:33 2015
From: pblaha at theochem.tuwien.ac.at (Peter Blaha)
Date: Wed, 16 Sep 2015 11:52:33 +0200
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C6_F2CZWziAvhdzuzHJwzFKDa+28TZm=Nx+Sjv9seNLHg@mail.gmail.com>
References: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>	<55F8EBC0.2090001@crimson.ua.edu>
	<CAFZG4C6_F2CZWziAvhdzuzHJwzFKDa+28TZm=Nx+Sjv9seNLHg@mail.gmail.com>
Message-ID: <55F93BE1.20807@theochem.tuwien.ac.at>

I just tried it in mpi-parallel mode and it works.

x kgen
x lapw1 -p   (in mpi-mode)
x lapw2 -p -fermi
cp case.output1_1 case.output1
xcrysden --wien_fermisurface .

and just do the rendering in xcrysden (the last button, ignore the other 
steps).

On 09/16/2015 08:19 AM, lung Fermin wrote:
> Thanks for the information.
>
> I didn't use k point parallelization.
> The files obtained from mpi are just case.output1_1_proc_xx and
> case.output1_1. I think the proc_xx ones have already been combined to
> the output1_1 by wien2k, right?
>
> I also did try to combine the proc_xx files but still obtained the same
> error.
>
> I am wondering if this error related to the way I did the calculation. I did
> 1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv
> 2. Then the result is saved in a folder by
>      save_lapw -d rkm7_200k_pbe
> 3. after sometime, I want to calculate the FS and so I copy the files
> from the folder rkm7_200k_pbe
> 4. Then I created the klist in Xcrysden and run
> x lapw1 -p -c
> x lapw2 -p -c -fermi
>
> 2015-09-16 12:10 GMT+08:00 Gavin Abo <gsabo at crimson.ua.edu
> <mailto:gsabo at crimson.ua.edu>>:
>
>     Have you tried to combine all of the case.output1_* files together
>     with the cat command [1,2]?
>
>     [1]
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html
>     [2]
>     http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html
>
>
>     On 9/15/2015 9:43 PM, lung Fermin wrote:
>>     Dear developers and users,
>>
>>     I want to plot the 3D fermi surface using Xcrysden after the
>>     calculation in wien2k with mpi parallelization. The following
>>     error occurs:
>>     /"ERROR: while executing//exec//~/XCrySDen/bin/wn_readbakgen bakgen.def"/
>>     in more info it says/  "child killed. Segmentation violation"/
>>      From the mailing list, I learnt that Xcrysden only recognizes the/case.output1/  file. So I tried renaming the case.output1_1 file from mpi outputs but the error persists.
>>     How shall I overcome this problem?
>>     Thanks,
>>     Fermin
>
>     _______________________________________________
>     XCrySDen mailing list
>     XCrySDen at democritos.it <mailto:XCrySDen at democritos.it>
>     http://www.democritos.it/mailman/listinfo/xcrysden
>
>
>
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------

From ferminlung at gmail.com  Thu Sep 17 04:32:28 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Thu, 17 Sep 2015 10:32:28 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <55F93BE1.20807@theochem.tuwien.ac.at>
References: <CAFZG4C6b1fUjCLZEJAk+pxsEjLvV7Yjyt_S5Yx11phnjK1dv7w@mail.gmail.com>
	<55F8EBC0.2090001@crimson.ua.edu>
	<CAFZG4C6_F2CZWziAvhdzuzHJwzFKDa+28TZm=Nx+Sjv9seNLHg@mail.gmail.com>
	<55F93BE1.20807@theochem.tuwien.ac.at>
Message-ID: <CAFZG4C5AyVvj81ka_idrXc+aKMmNyWg40+8BC4WAYb4_8zwhMQ@mail.gmail.com>

Thanks Prof. Blaha. I also followed the listed steps but obtain the error
mentioned.

I wonder if there are any files missing when I did the FS calculation from
a saved calculation or would there exists an upper limit in the memory used
when rendering the fermi surface. The system that I am considering consists
of a few hundreds of atoms and I am not sure if this would cause the
problem. Are there anythings that I can have a check??


2015-09-16 17:52 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> I just tried it in mpi-parallel mode and it works.
>
> x kgen
> x lapw1 -p   (in mpi-mode)
> x lapw2 -p -fermi
> cp case.output1_1 case.output1
> xcrysden --wien_fermisurface .
>
> and just do the rendering in xcrysden (the last button, ignore the other
> steps).
>
> On 09/16/2015 08:19 AM, lung Fermin wrote:
> > Thanks for the information.
> >
> > I didn't use k point parallelization.
> > The files obtained from mpi are just case.output1_1_proc_xx and
> > case.output1_1. I think the proc_xx ones have already been combined to
> > the output1_1 by wien2k, right?
> >
> > I also did try to combine the proc_xx files but still obtained the same
> > error.
> >
> > I am wondering if this error related to the way I did the calculation. I
> did
> > 1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv
> > 2. Then the result is saved in a folder by
> >      save_lapw -d rkm7_200k_pbe
> > 3. after sometime, I want to calculate the FS and so I copy the files
> > from the folder rkm7_200k_pbe
> > 4. Then I created the klist in Xcrysden and run
> > x lapw1 -p -c
> > x lapw2 -p -c -fermi
> >
> > 2015-09-16 12:10 GMT+08:00 Gavin Abo <gsabo at crimson.ua.edu
> > <mailto:gsabo at crimson.ua.edu>>:
> >
> >     Have you tried to combine all of the case.output1_* files together
> >     with the cat command [1,2]?
> >
> >     [1]
> >
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html
> >     [2]
> >
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html
> >
> >
> >     On 9/15/2015 9:43 PM, lung Fermin wrote:
> >>     Dear developers and users,
> >>
> >>     I want to plot the 3D fermi surface using Xcrysden after the
> >>     calculation in wien2k with mpi parallelization. The following
> >>     error occurs:
> >>     /"ERROR: while executing//exec//~/XCrySDen/bin/wn_readbakgen
> bakgen.def"/
> >>     in more info it says/  "child killed. Segmentation violation"/
> >>      From the mailing list, I learnt that Xcrysden only recognizes
> the/case.output1/  file. So I tried renaming the case.output1_1 file from
> mpi outputs but the error persists.
> >>     How shall I overcome this problem?
> >>     Thanks,
> >>     Fermin
> >
> >     _______________________________________________
> >     XCrySDen mailing list
> >     XCrySDen at democritos.it <mailto:XCrySDen at democritos.it>
> >     http://www.democritos.it/mailman/listinfo/xcrysden
> >
> >
> >
> >
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
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From martin at ruby.chemie.uni-freiburg.de  Thu Sep 17 09:09:23 2015
From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker)
Date: Thu, 17 Sep 2015 09:09:23 +0200 (CEST)
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C5AyVvj81ka_idrXc+aKMmNyWg40+8BC4WAYb4_8zwhMQ@mail.gmail.com>
Message-ID: <20150917070923.3CCBD80193@ruby.chemie.uni-freiburg.de>

Depending on the size of the system you are studying, you may have to
increase some array limits in the wn_readbakgen program (that appears to
be the program that is crashing, if I followed this thread correctly).
If you check the source distribution, in xcrysden-1.5.60/F/wn_readbakgen.f
you will find the following at the top of the file:
     PARAMETER (
     $     MAX_NKPT    = 500000,
     $     MAX_IRNKPT  = 7000,
     $     MAX_NBANDS  = 700,
     $     MINE        = 1,
     $     MAXE        = 2)

which are later used to define array sizes. Possibly the number of bands
in your case exceeds 700, or there are more than 7000 kpoints in the
irreducible wedge ? Increase the relevant numbers and run "make" in
this subdirectory (after copying the appropriate Make.sys.* to Make.sys
in the toplevel directory as decribed in the README file there). 
Then copy the new wn_readbakgen over the original one and retry.


-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg


From ferminlung at gmail.com  Fri Sep 18 10:48:27 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Fri, 18 Sep 2015 16:48:27 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <20150917070923.3CCBD80193@ruby.chemie.uni-freiburg.de>
References: <CAFZG4C5AyVvj81ka_idrXc+aKMmNyWg40+8BC4WAYb4_8zwhMQ@mail.gmail.com>
	<20150917070923.3CCBD80193@ruby.chemie.uni-freiburg.de>
Message-ID: <CAFZG4C7_qtG05UWAE3kZGrTAS7=E3owbtNpbPHqC86e=azCZhQ@mail.gmail.com>

Thanks Dr. Kroeker. I think you are right. I have more than 700 bands.

I am using the semishared distribution of Xcrysden. Are there any ways to
increase the band number parameter in this distribution? The cluster that I
am using do not have some of the required libraries and I am afraid that
the source code could not be compiled.




2015-09-17 15:09 GMT+08:00 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de>:

> Depending on the size of the system you are studying, you may have to
> increase some array limits in the wn_readbakgen program (that appears to
> be the program that is crashing, if I followed this thread correctly).
> If you check the source distribution, in xcrysden-1.5.60/F/wn_readbakgen.f
> you will find the following at the top of the file:
>      PARAMETER (
>      $     MAX_NKPT    = 500000,
>      $     MAX_IRNKPT  = 7000,
>      $     MAX_NBANDS  = 700,
>      $     MINE        = 1,
>      $     MAXE        = 2)
>
> which are later used to define array sizes. Possibly the number of bands
> in your case exceeds 700, or there are more than 7000 kpoints in the
> irreducible wedge ? Increase the relevant numbers and run "make" in
> this subdirectory (after copying the appropriate Make.sys.* to Make.sys
> in the toplevel directory as decribed in the README file there).
> Then copy the new wn_readbakgen over the original one and retry.
>
>
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
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From martin at ruby.chemie.uni-freiburg.de  Fri Sep 18 12:31:57 2015
From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker)
Date: Fri, 18 Sep 2015 12:31:57 +0200 (CEST)
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C7_qtG05UWAE3kZGrTAS7=E3owbtNpbPHqC86e=azCZhQ@mail.gmail.com>
Message-ID: <20150918103157.412F880193@ruby.chemie.uni-freiburg.de>

> I am using the semishared distribution of Xcrysden. Are there any ways to
> increase the band number parameter in this distribution? The cluster that I
As it is a fixed size limit in the wn_readbakgen executable, you will
have to recompile that - but you could do this on some generic linux box
(or ask someone to do it for you) and just copy the new wn_readbakgen
onto your cluster 

-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg


From ferminlung at gmail.com  Mon Sep 21 12:03:56 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Mon, 21 Sep 2015 18:03:56 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <20150918103157.412F880193@ruby.chemie.uni-freiburg.de>
References: <CAFZG4C7_qtG05UWAE3kZGrTAS7=E3owbtNpbPHqC86e=azCZhQ@mail.gmail.com>
	<20150918103157.412F880193@ruby.chemie.uni-freiburg.de>
Message-ID: <CAFZG4C4vi4WoXaEQAojLvoSGs24ouoLohZn3VNxOzLNq0pM3ug@mail.gmail.com>

Thanks Dr Kroeker for the information. I downloaded the source code and
compile the files in /F/ directory by running make.

The following is the screen output:
cd SRC_spaghetti; make
make[1]: Entering directory
`/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'
make[1]: Nothing to be done for `default'.
make[1]: Leaving directory
`/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'
gfortran -O2 -o gengeom gengeom.o multhexa.o multatom.o box.o ttcplane.o
readf1.o auxil.o wigner.o wigner12d.o convexhull.o p2c.o
gfortran -O2 -o calplane calplane.o
gfortran -O2 -o atomlab atomlab.o readXYZ.o readf1.o auxil.o
gfortran -O2 -o recvec recvec.o auxil.o
gfortran -O2 -o str2xcr str2xcr.o auxil.o
gfortran -O2 -o fracCoor fracCoor.o auxil.o  readf1.o
gfortran -O2 -o multislab multislab.o readf1.o auxil.o writeftn34.o
gfortran -O2 -o ftnunit ftnunit.o
gfortran -O2 -o savestruct savestruct.o readf1.o auxil.o
gfortran -O2 -o kPath kPath.o getintcoor.o auxil.o readf1.o
gfortran -O2 -o pwKPath pwKPath.o auxil.o readf1.o
gfortran -O2 -o fhi_inpini2ftn34 fhi_inpini2ftn34.o
gfortran -O2 -o fhi_coord2xcr fhi_coord2xcr.o
gfortran -O2 -o wn_readbands wn_readbands.o  SRC_spaghetti/get_k.o
SRC_spaghetti/get_ei.o
gfortran -O2 -o wn_readbakgen wn_readbakgen.o
gfortran -O2 -o pwi2xsf_old pwi2xsf_old.o pwError.o pwLatgen.o
gfortran -O2 -o pwi2xsf pwi2xsf.o pwError.o pwLatgen.o
gfortran -O2 -o fsReadBXSF fsReadBXSF.o auxil.o wigner.o convexhull.o
gfortran -O2 -o cube2xsf cube2xsf.o
for prog in gengeom calplane atomlab recvec str2xcr fracCoor multislab
savestruct ftnunit kPath pwKPath fhi_inpini2ftn34 fhi_coord2xcr
wn_readbands wn_readbakgen pwi2xsf pwi2xsf_old fsReadBXSF cube2xsf; do \
if test -x $prog.exe ; then mv $prog.exe ../bin ; \
elif test -x $prog ; then mv $prog ../bin ; fi; \
done

The stdout didn't give any warning or error messages but I am doubt that
the codes have been compiled properly.. The  wn_readbakgen.o file has a
size much smaller than the old one..., and after I copied it into
/XCrySDen-1.5.25-bin-semishared/bin and try again, the error was still
there.

I am using the 1.5.25 semishared version on the cluster. I downloaded the
source code ver 1.5.24 with libraries included and do compilation on a
ubuntu system in virtualbox with gfortran. Please find in attached for the
Make.sys file. Would you please give me some suggestions.. Thanks.

Fermin

2015-09-18 18:31 GMT+08:00 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de>:

> > I am using the semishared distribution of Xcrysden. Are there any ways to
> > increase the band number parameter in this distribution? The cluster
> that I
> As it is a fixed size limit in the wn_readbakgen executable, you will
> have to recompile that - but you could do this on some generic linux box
> (or ask someone to do it for you) and just copy the new wn_readbakgen
> onto your cluster
>
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
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From ferminlung at gmail.com  Mon Sep 21 12:13:06 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Mon, 21 Sep 2015 18:13:06 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C4vi4WoXaEQAojLvoSGs24ouoLohZn3VNxOzLNq0pM3ug@mail.gmail.com>
References: <CAFZG4C7_qtG05UWAE3kZGrTAS7=E3owbtNpbPHqC86e=azCZhQ@mail.gmail.com>
	<20150918103157.412F880193@ruby.chemie.uni-freiburg.de>
	<CAFZG4C4vi4WoXaEQAojLvoSGs24ouoLohZn3VNxOzLNq0pM3ug@mail.gmail.com>
Message-ID: <CAFZG4C7+as_Bd_0SLH7LaQ78G6b_eNUrp4xFsD93eGJYOtyr+w@mail.gmail.com>

Sorry that I forget the attach the Make.sys file in the previous mail. Here
it is
#########################################################################
#
# System-dependent definitions for Linux.
#
# EDIT ACCORDING TO YOUR OWN NEEDS !!!
#
########################################################################

#------------------------------------------------------------------------
# if you have a GNU make it is better to set the MAKE variable to point
# to gnu make
#------------------------------------------------------------------------
MAKE = make

#------------------------------------------------------------------------
# compilers & flags
#------------------------------------------------------------------------
CFLAGS = -ansi -funroll-loops -fPIC -DUSE_FONTS
CC     = gcc
#LDLIB  = -ldl
MATH   = -lm

FFLAGS = -O2
FC     = gfortran

#-------------------------------------------
#debug options
#CFLAGS = -ansi -g -fPIC
#-------------------------------------------


#------------------------------------------------------------------------
# X-libraries & include files
#
# for STATIC compilation one should add: -lpthread
#------------------------------------------------------------------------
X_LIB     = -L/usr/X11R6/lib -lXmu -lX11 -lXext
X_INCDIR  = -I/usr/X11R6/include


###
### use EITHER THIS:
###

#-Possibility-1----------------------------------------------------------
##
## If you want to use your own libraries and include files,
## then set *_LIB and *_INCDIR variables below accordingly:
##
##------------------------------------------------------------------------

#COMPILE_TCLTK = no
#COMPILE_MESA  = no

#
## Libraries
#
#TK_LIB      = -ltk8.5
#TCL_LIB     = -ltcl8.5
#GLU_LIB     = -lGLU
#GL_LIB      = -lGL

#
# Include directories
#
#TCL_INCDIR  =
#TK_INCDIR   =
#GL_INCDIR   =

#------------------------------------------------------------------------

###
### or THAT:
###


#-Possibility-2-----------------------------------------------------------
#
# XCRYSDEN package may contain the tcl, tk & Mesa sources !!!
# If you would like to compile and use these then uncomment below lines and
# comment lines "Possibility-1" (see above).
#
#------------------------------------------------------------------------

 COMPILE_TCLTK = yes
 COMPILE_MESA  = yes
#
# #
# # Do we want a shared library version of Tcl/Tk/Mesa or static?
# # If we want shared then set the following flags to: --enable-shared
# # else set the following flag to: --disable-shared
# #
 TCLTK_OPTIONS      = --enable-shared
 MESA_TARGET        = linux
#
# #
# # Libraries (dynamic loading)
# #           for shared linking the libraries postfix should be .so
# #           for static linking the libraries postfix should be .a
# #
 TCL_LIB     = -L$(TOPDIR)/external/lib -ltcl$(TCL_VER2)
 TK_LIB      = -L$(TOPDIR)/external/lib -ltk$(TCL_VER2)
 GLU_LIB     = -L$(TOPDIR)/external/lib -lGLU
 GL_LIB      = -L$(TOPDIR)/external/lib -lGL
#
# #
# # Include directories
# #
 TCL_INCDIR  = -I$(TOPDIR)/external/src/tcl$(TCL_VER3)/generic
 TK_INCDIR   = -I$(TOPDIR)/external/src/tk$(TCL_VER3)/generic
 GL_INCDIR   = -I$(TOPDIR)/external/include

#------------------------------------------------------------------------

2015-09-21 18:03 GMT+08:00 lung Fermin <ferminlung at gmail.com>:

> Thanks Dr Kroeker for the information. I downloaded the source code and
> compile the files in /F/ directory by running make.
>
> The following is the screen output:
> cd SRC_spaghetti; make
> make[1]: Entering directory
> `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'
> make[1]: Nothing to be done for `default'.
> make[1]: Leaving directory
> `/media/sf_vmshared/XCrySDen-1.5.24-src-all/F/SRC_spaghetti'
> gfortran -O2 -o gengeom gengeom.o multhexa.o multatom.o box.o ttcplane.o
> readf1.o auxil.o wigner.o wigner12d.o convexhull.o p2c.o
> gfortran -O2 -o calplane calplane.o
> gfortran -O2 -o atomlab atomlab.o readXYZ.o readf1.o auxil.o
> gfortran -O2 -o recvec recvec.o auxil.o
> gfortran -O2 -o str2xcr str2xcr.o auxil.o
> gfortran -O2 -o fracCoor fracCoor.o auxil.o  readf1.o
> gfortran -O2 -o multislab multislab.o readf1.o auxil.o writeftn34.o
> gfortran -O2 -o ftnunit ftnunit.o
> gfortran -O2 -o savestruct savestruct.o readf1.o auxil.o
> gfortran -O2 -o kPath kPath.o getintcoor.o auxil.o readf1.o
> gfortran -O2 -o pwKPath pwKPath.o auxil.o readf1.o
> gfortran -O2 -o fhi_inpini2ftn34 fhi_inpini2ftn34.o
> gfortran -O2 -o fhi_coord2xcr fhi_coord2xcr.o
> gfortran -O2 -o wn_readbands wn_readbands.o  SRC_spaghetti/get_k.o
> SRC_spaghetti/get_ei.o
> gfortran -O2 -o wn_readbakgen wn_readbakgen.o
> gfortran -O2 -o pwi2xsf_old pwi2xsf_old.o pwError.o pwLatgen.o
> gfortran -O2 -o pwi2xsf pwi2xsf.o pwError.o pwLatgen.o
> gfortran -O2 -o fsReadBXSF fsReadBXSF.o auxil.o wigner.o convexhull.o
> gfortran -O2 -o cube2xsf cube2xsf.o
> for prog in gengeom calplane atomlab recvec str2xcr fracCoor multislab
> savestruct ftnunit kPath pwKPath fhi_inpini2ftn34 fhi_coord2xcr
> wn_readbands wn_readbakgen pwi2xsf pwi2xsf_old fsReadBXSF cube2xsf; do \
> if test -x $prog.exe ; then mv $prog.exe ../bin ; \
> elif test -x $prog ; then mv $prog ../bin ; fi; \
> done
>
> The stdout didn't give any warning or error messages but I am doubt that
> the codes have been compiled properly.. The  wn_readbakgen.o file has a
> size much smaller than the old one..., and after I copied it into
> /XCrySDen-1.5.25-bin-semishared/bin and try again, the error was still
> there.
>
> I am using the 1.5.25 semishared version on the cluster. I downloaded the
> source code ver 1.5.24 with libraries included and do compilation on a
> ubuntu system in virtualbox with gfortran. Please find in attached for
> the Make.sys file. Would you please give me some suggestions.. Thanks.
>
> Fermin
>
> 2015-09-18 18:31 GMT+08:00 Martin Kroeker <
> martin at ruby.chemie.uni-freiburg.de>:
>
>> > I am using the semishared distribution of Xcrysden. Are there any ways
>> to
>> > increase the band number parameter in this distribution? The cluster
>> that I
>> As it is a fixed size limit in the wn_readbakgen executable, you will
>> have to recompile that - but you could do this on some generic linux box
>> (or ask someone to do it for you) and just copy the new wn_readbakgen
>> onto your cluster
>>
>> --
>> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
>> c/o Prof.Dr. Caroline Roehr
>> Institut fuer Anorganische und Analytische Chemie der Universitaet
>> Freiburg
>>
>> _______________________________________________
>> XCrySDen mailing list
>> XCrySDen at democritos.it
>> http://www.democritos.it/mailman/listinfo/xcrysden
>>
>
>
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From martin at ruby.chemie.uni-freiburg.de  Mon Sep 21 12:55:25 2015
From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker)
Date: Mon, 21 Sep 2015 12:55:25 +0200 (CEST)
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C4vi4WoXaEQAojLvoSGs24ouoLohZn3VNxOzLNq0pM3ug@mail.gmail.com>
Message-ID: <20150921105525.8FAB080193@ruby.chemie.uni-freiburg.de>

> Thanks Dr Kroeker for the information. I downloaded the source code and
> compile the files in /F/ directory by running make.
> 
> The following is the screen output:
This compilation looks correct to me, excuse me for asking if you
remembered to increase the MAX_NBANDS parameter at the top of wn_readbakgen.f
before compiling ?

> The stdout didn't give any warning or error messages but I am doubt that
> the codes have been compiled properly.. The  wn_readbakgen.o file has a
> size much smaller than the old one..., and after I copied it into
The .o files are just intermediate files, the executables are the ones
that have no extension to their filename (and the last step of the
"make" procedure already copied the new binaries apparently)


-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg


From ferminlung at gmail.com  Mon Sep 21 18:13:23 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Tue, 22 Sep 2015 00:13:23 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <20150921105525.8FAB080193@ruby.chemie.uni-freiburg.de>
References: <CAFZG4C4vi4WoXaEQAojLvoSGs24ouoLohZn3VNxOzLNq0pM3ug@mail.gmail.com>
	<20150921105525.8FAB080193@ruby.chemie.uni-freiburg.de>
Message-ID: <CAFZG4C44kyVhSbXMhgrp0_2gxncBBYYzc5OcYWFmrycUL7tpSw@mail.gmail.com>

Yes. I do have increased the max_nbands and compiled.

There seems something wrong in the linking of the shared library. I got the
following error info with the new compiled wn_readbakgen when tried to
render the Fermi surface,
"error while loading shared libraries: libgfortran.so.3:cannot open shared
object file: No such file or directory"

I checked the /external/lib/ folder and seems this library is not
included?? Why I need this library now but not for the previous compiled
wn_readbakgen in the semi-shared distribution..? Could I get it from
somewhere?

Thanks for all the help.

2015-09-21 18:55 GMT+08:00 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de>:

> > Thanks Dr Kroeker for the information. I downloaded the source code and
> > compile the files in /F/ directory by running make.
> >
> > The following is the screen output:
> This compilation looks correct to me, excuse me for asking if you
> remembered to increase the MAX_NBANDS parameter at the top of
> wn_readbakgen.f
> before compiling ?
>
> > The stdout didn't give any warning or error messages but I am doubt that
> > the codes have been compiled properly.. The  wn_readbakgen.o file has a
> > size much smaller than the old one..., and after I copied it into
> The .o files are just intermediate files, the executables are the ones
> that have no extension to their filename (and the last step of the
> "make" procedure already copied the new binaries apparently)
>
>
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
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From martin at ruby.chemie.uni-freiburg.de  Mon Sep 21 18:55:02 2015
From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker)
Date: Mon, 21 Sep 2015 18:55:02 +0200 (CEST)
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <CAFZG4C44kyVhSbXMhgrp0_2gxncBBYYzc5OcYWFmrycUL7tpSw@mail.gmail.com>
Message-ID: <20150921165502.97D5D80193@ruby.chemie.uni-freiburg.de>

> "error while loading shared libraries: libgfortran.so.3:cannot open shared
> object file: No such file or directory"
Strange. This would normally be part of the fortran compiler and should
live in /usr/lib64 (or /usr/lib on old 32bit hardware). If you get this
message on a different machine than the one you used for compiling,
perhaps the compiler you used is newer than what the other machine has.
(And newer than what was used to build the "official" semishared
package). 
Maybe running "ldd wn_readbakgen" will provide additional information 
on what it is actually missing


> 
> I checked the /external/lib/ folder and seems this library is not
> included?? Why I need this library now but not for the previous compiled
> wn_readbakgen in the semi-shared distribution..? Could I get it from
> somewhere?
> 
> Thanks for all the help.
> 
> 2015-09-21 18:55 GMT+08:00 Martin Kroeker <
> martin at ruby.chemie.uni-freiburg.de>:
> 
> > > Thanks Dr Kroeker for the information. I downloaded the source code and
> > > compile the files in /F/ directory by running make.
> > >
> > > The following is the screen output:
> > This compilation looks correct to me, excuse me for asking if you
> > remembered to increase the MAX_NBANDS parameter at the top of
> > wn_readbakgen.f
> > before compiling ?
> >
> > > The stdout didn't give any warning or error messages but I am doubt that
> > > the codes have been compiled properly.. The  wn_readbakgen.o file has a
> > > size much smaller than the old one..., and after I copied it into
> > The .o files are just intermediate files, the executables are the ones
> > that have no extension to their filename (and the last step of the
> > "make" procedure already copied the new binaries apparently)
> >
> >
> > --
> > Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> > c/o Prof.Dr. Caroline Roehr
> > Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
> >
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> >

> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg


From pblaha at theochem.tuwien.ac.at  Tue Sep 22 08:00:58 2015
From: pblaha at theochem.tuwien.ac.at (Peter Blaha)
Date: Tue, 22 Sep 2015 08:00:58 +0200
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <20150921165502.97D5D80193@ruby.chemie.uni-freiburg.de>
References: <20150921165502.97D5D80193@ruby.chemie.uni-freiburg.de>
Message-ID: <5600EE9A.5090006@theochem.tuwien.ac.at>

Try to compile with "static" linking. This should make a "stand-alone" 
executable.

On 09/21/2015 06:55 PM, Martin Kroeker wrote:
>> "error while loading shared libraries: libgfortran.so.3:cannot open shared
>> object file: No such file or directory"
> Strange. This would normally be part of the fortran compiler and should
> live in /usr/lib64 (or /usr/lib on old 32bit hardware). If you get this
> message on a different machine than the one you used for compiling,
> perhaps the compiler you used is newer than what the other machine has.
> (And newer than what was used to build the "official" semishared
> package).
> Maybe running "ldd wn_readbakgen" will provide additional information
> on what it is actually missing
>
>
>>
>> I checked the /external/lib/ folder and seems this library is not
>> included?? Why I need this library now but not for the previous compiled
>> wn_readbakgen in the semi-shared distribution..? Could I get it from
>> somewhere?
>>
>> Thanks for all the help.
>>
>> 2015-09-21 18:55 GMT+08:00 Martin Kroeker <
>> martin at ruby.chemie.uni-freiburg.de>:
>>
>>>> Thanks Dr Kroeker for the information. I downloaded the source code and
>>>> compile the files in /F/ directory by running make.
>>>>
>>>> The following is the screen output:
>>> This compilation looks correct to me, excuse me for asking if you
>>> remembered to increase the MAX_NBANDS parameter at the top of
>>> wn_readbakgen.f
>>> before compiling ?
>>>
>>>> The stdout didn't give any warning or error messages but I am doubt that
>>>> the codes have been compiled properly.. The  wn_readbakgen.o file has a
>>>> size much smaller than the old one..., and after I copied it into
>>> The .o files are just intermediate files, the executables are the ones
>>> that have no extension to their filename (and the last step of the
>>> "make" procedure already copied the new binaries apparently)
>>>
>>>
>>> --
>>> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
>>> c/o Prof.Dr. Caroline Roehr
>>> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>>>
>>> _______________________________________________
>>> XCrySDen mailing list
>>> XCrySDen at democritos.it
>>> http://www.democritos.it/mailman/listinfo/xcrysden
>>>
>
>> _______________________________________________
>> XCrySDen mailing list
>> XCrySDen at democritos.it
>> http://www.democritos.it/mailman/listinfo/xcrysden
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------

From ferminlung at gmail.com  Wed Sep 23 04:18:57 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Wed, 23 Sep 2015 10:18:57 +0800
Subject: [xcrysden] Error when rendering the fermi surface
In-Reply-To: <5600EE9A.5090006@theochem.tuwien.ac.at>
References: <20150921165502.97D5D80193@ruby.chemie.uni-freiburg.de>
	<5600EE9A.5090006@theochem.tuwien.ac.at>
Message-ID: <CAFZG4C4u8oE3HWdQEgx6sSMu4aSCqPB7wk248AmV25BUV+JbQQ@mail.gmail.com>

Thanks for all the suggestions. I now recompile the .f files on the cluster
instead on the system I installed in virtualbox and things works!

However, there is still a minor problem. When rendering the FS, in the pop
up window for selecting the bands to plot, the boxes of choice are
overlapping (please refer the picture in this link:
https://drive.google.com/file/d/0B2YMkxx81z7lS2ZGeTctb01lRVdiRXA3bzJCNGxoVWdSTDlz/view?usp=sharing).
I can't see the bands properly and do the selection. I guess there is some
limitation on the max. no. of rows shown in one column? Are there anyway I
can adjust this?
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From member at linkedin.com  Wed Sep 23 06:06:36 2015
From: member at linkedin.com (ABDULLAHI LAWAL)
Date: Wed, 23 Sep 2015 04:06:36 +0000 (UTC)
Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?=
 =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?=
Message-ID: <512417100.848030.1442981196378.JavaMail.app@ltx1-app5340.prod.linkedin.com>

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From member at linkedin.com  Thu Sep 24 21:49:30 2015
From: member at linkedin.com (mir ali)
Date: Thu, 24 Sep 2015 19:49:30 +0000 (UTC)
Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?=
 =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?=
Message-ID: <1479044068.3866761.1443124170872.JavaMail.app@ltx1-app9480.prod.linkedin.com>

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Visualizar o perfil de mir ali: https://www.linkedin.com/e/v2?e=24lb0q-ieymvash-45&t=npv&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-b-name-newinvite&ek=invite_member_28&invitationAccept=128644874_I6052901351548022784_500&authType=name&authToken=AfeT&memberID=333185815

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Este e-mail foi enviado para  Andr? Pereira XCrysden (Estudante na Universidade Estadual Paulista 'J?lio de Mesquita Filho'). Saiba por que inclu?mos isso neste link: https://www.linkedin.com/e/v2?e=24lb0q-ieymvash-45&a=customerServiceUrl&midToken=AQHmrP4eu4YUfw&ek=invite_member_28&articleId=4788
&copy; 2015 LinkedIn Ireland Limited. LinkedIn, a logomarca do LinkedIn e InMail s?o marcas registradas da LinkedIn Corporation nos Estados Unidos e/ou em outros pa?ses. Todos os direitos reservados.
LinkedIn ? um nome comercial registrado da LinkedIn Ireland Limited.
Registrada na Irlanda como uma empresa Privada e Ltda. Registro n?mero 477441.
Registrada em: 70 Sir John Rogersons Quay, Dublin 2
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From member at linkedin.com  Mon Sep 28 14:16:59 2015
From: member at linkedin.com (Mourad Boujnah)
Date: Mon, 28 Sep 2015 12:16:59 +0000 (UTC)
Subject: [xcrysden] =?utf-8?q?Andr=C3=A9_Pereira=2C_voc=C3=AA_poderia_me_a?=
 =?utf-8?q?dicionar_=C3=A0_sua_rede_do_LinkedIn=3F?=
Message-ID: <235082024.6549599.1443442619742.JavaMail.app@ltx1-app6281.prod.linkedin.com>

Andr&#xe9; Pereira,<br>
<br>
J&#x2019;aimerais vous inviter &#xe0; rejoindre mon r&#xe9;seau professionnel en ligne, sur le site LinkedIn.<br>
<br>
Mourad

Aceitar: https://www.linkedin.com/e/v2?e=24lb0q-if3wenhc-2d&amp;a=invite-accept&amp;midToken=AQHmrP4eu4YUfw&amp;tracking=eml-comm_invm-b-accept-newinvite&amp;ek=invite_member_28&amp;mboxId=I6054236652744773632_500&amp;sharedKey=lCos1SDH&amp;invitationId=5983537621505179648&amp;fromReminder=false&amp;fromEmail=true

Visualizar o perfil de Mourad Boujnah: https://www.linkedin.com/e/v2?e=24lb0q-if3wenhc-2d&t=npv&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-b-name-newinvite&ek=invite_member_28&invitationAccept=128644874_I6054236652744773632_500&authType=name&authToken=AG9v&memberID=410389585

Voc? est? recebendo e-mails sobre Convite. Cancele a inscri??o clicando aqui: https://www.linkedin.com/e/v2?e=24lb0q-if3wenhc-2d&t=lun&midToken=AQHmrP4eu4YUfw&tracking=eml-comm_invm-f-unsub-newinvite&ek=invite_member_28&loid=AQEmHzCt9OZOZAAAAVAT4nVAQfuCbFZo772kEnul9cwt3CbH8gGs4UqIiIH3bEq1j2XUcukAqq19xHu54Ek&eid=24lb0q-if3wenhc-2d.

Este e-mail foi enviado para  Andr? Pereira XCrysden (Estudante na Universidade Estadual Paulista 'J?lio de Mesquita Filho'). Saiba por que inclu?mos isso neste link: https://www.linkedin.com/e/v2?e=24lb0q-if3wenhc-2d&a=customerServiceUrl&midToken=AQHmrP4eu4YUfw&ek=invite_member_28&articleId=4788
&copy; 2015 LinkedIn Ireland Limited. LinkedIn, a logomarca do LinkedIn e InMail s?o marcas registradas da LinkedIn Corporation nos Estados Unidos e/ou em outros pa?ses. Todos os direitos reservados.
LinkedIn ? um nome comercial registrado da LinkedIn Ireland Limited.
Registrada na Irlanda como uma empresa Privada e Ltda. Registro n?mero 477441.
Registrada em: 70 Sir John Rogersons Quay, Dublin 2
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From ferminlung at gmail.com  Wed Sep 30 11:07:36 2015
From: ferminlung at gmail.com (lung Fermin)
Date: Wed, 30 Sep 2015 17:07:36 +0800
Subject: [xcrysden] Difficulties in selecting the bands to render the Fermi
 surface in WIEN2k interface
Message-ID: <CAFZG4C4FEQcLeYfu-Qhwrzz=LGPF=Dmj0xFQyuAF6Su+-ks=sw@mail.gmail.com>

Dear Xcrysden community,

I want to render the Fermi surface of a system containing a few hundreds of
atoms. The case.output1 from WIEN2k gives 2813 bands.  In the pop up window
of "Select bands" in Xcrysden, the tick boxes of different band numbers are
merely resolved and they appears like
Band number: 2185
Band number: 1
Band number: 2186
Band number: 2
......
Band number:628
Band number: 2813
and it terminates. The bands which cross the Fermi energy are those of band
numbers 1XXX and I am not able to select them in this case. I tried to open
Xcrysden with a different X window but the problem persists.
Could someone please suggest me a way out?

Thanks in advance.

Best,
Fermin
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From mohammedlawal08 at yahoo.com  Wed Sep 30 12:52:04 2015
From: mohammedlawal08 at yahoo.com (Lawal Mohammed)
Date: Wed, 30 Sep 2015 10:52:04 +0000 (UTC)
Subject: [xcrysden] Difficulties in selecting the bands to render the
 Fermi surface in WIEN2k interface
In-Reply-To: <CAFZG4C4FEQcLeYfu-Qhwrzz=LGPF=Dmj0xFQyuAF6Su+-ks=sw@mail.gmail.com>
References: <CAFZG4C4FEQcLeYfu-Qhwrzz=LGPF=Dmj0xFQyuAF6Su+-ks=sw@mail.gmail.com>
Message-ID: <1234542925.3291546.1443610324118.JavaMail.yahoo@mail.yahoo.com>

Dear Fermin,
I have faced similar problem before, I think you need to fiddle with one of these botton (XY Range, Set Tics, Set Grid) to select the range of bands that you think cross the Fermi energy. 

Regards
?Lawal Mohammed



   

   From: lung Fermin <ferminlung at gmail.com>
 To: XCrySDen mailing list <xcrysden at democritos.it> 
 Sent: Wednesday, September 30, 2015 10:07 AM
 Subject: [xcrysden] Difficulties in selecting the bands to render the Fermi surface in WIEN2k interface
   
Dear Xcrysden community,
I want to render the Fermi surface of a system containing a few hundreds of atoms. The case.output1 from WIEN2k gives 2813 bands.? In the pop up window of "Select bands" in Xcrysden, the tick boxes of different band numbers are merely resolved and they appears likeBand number: 2185Band number: 1Band number: 2186Band number: 2
......Band number:628Band number: 2813and it terminates. The bands which cross the Fermi energy are those of band numbers 1XXX and I am not able to select them in this case. I tried to open Xcrysden with a different X window but the problem persists.Could someone please suggest me a way out?
Thanks in advance.
Best,Fermin
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http://www.democritos.it/mailman/listinfo/xcrysden


  
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