[SIESTA-L] Total Potential
Dears users, In which unit is gave the total potential written by SIESTA? Thank you, Thiago B. Martins
Re: [SIESTA-L] problem occur when i make pseudopotential atom
o,i found it add those line before call date_and_time(VALUES=values) character(8) :: date character(10) :: time character(5) :: zone call date_and_time(date,time,zone,values) but i can't be true ..
Re: [SIESTA-L] DM manipulation tool
Hello Dear Sir Thank you for sharing your update version DM utilities. I tried it for converting Magnetic (Spin=2) to nonmagnetic (spin=1) without any problems. When I am doing magnetic calculations first I do Non-Magnetic(PM) and then Magnetic (FM,AFM etc). after PM calculations when I wanted to use the PM DM file for Magnetic calculation, the SIESTA was always not able to read the DM file because in PM DM file the spin=1 whereas in FM calculations spin=2. And then I restart my magnetic calculations from the beginning which is time consuming task for big magnetic system (like 100 atoms etc). I think from your current utility it is possible to convert Non-Magnetic DM file to magnetic (spin=2, spin=4) and can be use for the rest of calculations without restarting calculations from the beginning which can save a lot of computational time. Is it right? Thank you. G.Rahman Gul Rahman Gul Rahman Computational Physics Lab Department of Physics University of Ulsan Republic of Korea __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
Re: [SIESTA-L] problem for siesta-2.0 compilation.
Dear Philippe, Thank you for sharing and help. I 'll try this way. Regards, hai-ping On 12/21/06, Philippe Blaise [EMAIL PROTECTED] wrote: Dear Lan, I have had the same troubles some weeks ago. First of all, you should upgrade to pgi 6.2 : it works better, but be careful, you have also to include the file dfscf.f to the following section in the arch.make file, relative to the PGI compiler : # # # Important (at least for V5.0-1 of the pgf90 compiler...) # Compile atom.f and electrostatic.f without optimization. # atom.o: $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) atom.f # dfscf.o: $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) dfscf.f # electrostatic.o: $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) electrostatic.f otherwise the forces on the atoms will not be evaluated properly. Regards, Phil. lan haiping a écrit : Dear All, I tried to compile siesta-2.0 with pgi 6.0 compilor under x86-64 environment. With arch.make file that tested for siesta-1.31, i can compile the siesta-2.0 package without any complain. But siesta-2.0 cannot finish any computation even for simple h2o energy caclulation. All error information is p4_error: interrupt SIGSEGV: 11. I do find some information about this problem : memory or stack issues. And i also ulimite memory to unlimited. But no help, with some error information. I also try to compile with low level optimization triggers, but still cannot solve it . Would you please give me some help or share me with arch.make file under similar environment ? my arch.make is below , and i can finish large system calculation successfully with siesta-1.31p. Regards, Hai-Ping arch.make : *FC=pgf90 FC_ASIS=$(FC) # # -Mlre option gives incorrect numerical results # default is -Mnolre, but we put it here explicitly, TO REMEMBER! FFLAGS= -O3 -Munroll -Mnoframe -tp k8-64 -Mcache_align -Mnolre FFLAGS_DEBUG= -g RANLIB=echo LDFLAGS=-R/opt/acml/pgi64/lib COMP_LIBS= #NETCDF_LIBS= -L$(HOME)/soft/netcdf/pgi64/lib -lnetcdf #NETCDF_INTERFACE=libnetcdf_f90.a #DEFS_CDF=-DCDF # MPI_INTERFACE=libmpi_f90.a MPI_INCLUDE= /opt/mpich/include MPI_LIBS= -L/opt/mpich/lib -lfmpich -lmpich* ** *MATHLIBS= -L/opt/acml/pgi64/lib -lacml -I/opt/acml/pgi64/include BLACS=/opt/acml/pgi64 BLACS_LIBS= -I$(BLACS)/include \ $(BLACS)/lib/libblacsF77init.a \ $(BLACS)/lib/libblacsCinit.a \ $(BLACS)/lib/libblacs.a SCALAPACK_LIBS= /opt/acml/pgi64/lib/libscalapack.a # DEFS_MPI=-DMPI # LIBS= $(SCALAPACK_LIBS) $(BLACS_LIBS) $(MATHLIBS) \ $(MPI_LIBS) $(NETCDF_LIBS) \ -L/usr/lib/gcc/x86_64-redhat-linux/3.4.3 # SYS=bsd DEFS= $(DEFS_CDF) $(DEFS_MPI) MATHLIBS= -L/opt/acml/pgi64/lib -lacml -I/opt/acml/pgi64/include BLACS=/opt/acml/pgi64 BLACS_LIBS= -I$(BLACS)/include \ $(BLACS)/lib/libblacsF77init.a \ $(BLACS)/lib/libblacsCinit.a \ $(BLACS)/lib/libblacs.a SCALAPACK_LIBS= /opt/acml/pgi64/lib/libscalapack.a # DEFS_MPI=-DMPI # LIBS= $(SCALAPACK_LIBS) $(BLACS_LIBS) $(MATHLIBS) \ $(MPI_LIBS) $(NETCDF_LIBS) \ -L/usr/lib/gcc/x86_64-redhat-linux/3.4.3 # SYS=bsd DEFS= $(DEFS_CDF) $(DEFS_MPI) # .F.o: $(FC) -c $(FFLAGS) $(DEFS) $ .f.o: $(FC) -c $(FFLAGS) $ .F90.o: $(FC) -c $(FFLAGS) $(DEFS) $ .f90.o: $(FC) -c $(FFLAGS) $ # * -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871
[SIESTA-L] DM manipulation tool
Dear Siesta community, I offer to you attention an updated tool (attached tar) which allows to manipulate (on a very elementary level) the density matrix, in order to perform several tasks which arise from time to time, e.g. C Possible use: C 1) read DM unformatted, write formatted, or C 2) read DM formatted, write unformatted C-e.g., for porting to a different system; C 3) expand non-magnetic (nspin=1) to magnetic (nspin=2) case, Cintroducing magneting splitting on selected atoms; C 4) contract a magnetic case (nspin=2) into a non-magnetic one (nspin=1) C- e.g., for more economic continuation of a case Cwhich has lost magnetism in the course of calculation; C 5) flip spin on a selected atom, to make a (hopefully) Cgood start for a different magnetic configuration. C 6) expand collinear DM (nspin=2) to non-collinear format (nspin=4), Cand/or to include spin-orbit (nspin=8), C 7) rotate non-collinear DM on selected atom. Many options have been recently added, and may contain bugs. Please feel free to use and report to me any problems. No documentation is provided, because one needs simply make and start dmtune - the rest is (hopefully) self-explaining. Please be advised that the version with spin-orbit (nspin=8) is not supported by siesta 2.0, and for the details on this version you should address J. Ferrer and L. Fernández-Seivane, as has been mentioned several times in the list. Best regards, Andrei Postnikov +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] http://www.home.uni-osnabrueck.de/apostnik/ --+ DMtune.tar Description: Unix tar archive
