Dear all, I am a beginner user of Siesta and I am trying to do calculations for the very known hybrid system metal/oxyde junction. i need to use a tetragonal supercell, so how can i build it or define the atomic positions with siesta.
i can extract the positions using XCrySDen for example but how put it in the .fdf file Please do guide me, it is very urgent for me. From: [email protected] Date: Tue, 10 Jun 2014 09:16:45 +0200 To: [email protected] Subject: Re: [SIESTA-L] how to compile the TBTrans in the version siesta-trunk-458 Try and do (in the tbtrans directory): make cleanrm -rf MPImake Might I also suggest you to try the tbtrans version in TBTrans_rep. 2014-06-10 5:00 GMT+02:00 xu yuehua <[email protected]>: Hi all : i have used the attached arch,make file to compile the siesta and transiesta, and no error presented when they are compiling. but when i cd Util/TBTrans, and use "make" command to compile the TBTrans the errors came out, Compilation architecture to be used: x86_64-unknown-linux-gnu--unknownIf that is not what you want, give the correct value to the variable SIESTA_SYS in your shell environment. (mkdir -p MPI; cd MPI ; make -f /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile "FC=mpif90" "VPATH=/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI" \ "MAKEFILES=/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile" "ARCH_MAKE=../../../Obj/arch.make" \ "FFLAGS=-g -O1" module_built) make[1]: Entering directory `/public/home/yhxu/siesta-trunk-458/Util/TBTrans/MPI'../../../Obj/arch.make:60: warning: overriding commands for target `.F.o'../../../Obj/arch.make:60: warning: ignoring old commands for target `.F.o' ../../../Obj/arch.make:62: warning: overriding commands for target `.F90.o'../../../Obj/arch.make:62: warning: ignoring old commands for target `.F90.o'../../../Obj/arch.make:64: warning: overriding commands for target `.f.o' ../../../Obj/arch.make:64: warning: ignoring old commands for target `.f.o'../../../Obj/arch.make:66: warning: overriding commands for target `.f90.o'../../../Obj/arch.make:66: warning: ignoring old commands for target `.f90.o' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: overriding commands for target `Interfaces.f90'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: ignoring old commands for target `Interfaces.f90' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: overriding commands for target `V_S.uses'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: ignoring old commands for target `V_S.uses' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: overriding commands for target `VS.uses'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:30: warning: ignoring old commands for target `VS.uses' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:35: warning: overriding commands for target `kind_explorer'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:35: warning: ignoring old commands for target `kind_explorer' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:40: warning: overriding commands for target `module_built'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:40: warning: ignoring old commands for target `module_built' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:45: warning: overriding commands for target `libmpi_f90.a'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:45: warning: ignoring old commands for target `libmpi_f90.a' /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:49: warning: overriding commands for target `clean'/public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/Makefile:49: warning: ignoring old commands for target `clean' mpif90 -c -g -O1 -I/public/home/yhxu/intel/impi/4.0.0.028/include64/ /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/mpi__include.f90 if [ -z "4 8" ] ; then make kind_explorer ; fiThe kind numbers for single and double precision reals followsh /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/generate.sh "4 8" ===> Generating module files from templates...4 8mpif90 -c -g -O1 -I/public/home/yhxu/intel/impi/4.0.0.028/include64/ -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/timer_mpi.F90 mpif90 -c -g -O1 -I/public/home/yhxu/intel/impi/4.0.0.028/include64/ Interfaces.f90mpif90 -c -g -O1 -I/public/home/yhxu/intel/impi/4.0.0.028/include64/ -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/mpi.F /public/home/yhxu/siesta-trunk-458/Util/TBTrans/../../Src/MPI/mpi.F:33: Error: Can't open included file 'V_S.uses'make[1]: *** [mpi.o] Error 1make[1]: Leaving directory `/public/home/yhxu/siesta-trunk-458/Util/TBTrans/MPI' make: *** [libmpi_f90.a] Error 2 i do not what is happening? -- lalala lalala -- Kind regards Nick
