[xcrysden] Error when rendering the fermi surface

lung Fermin ferminlung at gmail.com
Mon Sep 21 12:13:06 CEST 2015


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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