Hi, all siesta users:
When I use the new versions of SIESTA( 3.0-beta and LDA+U) for structural
relaxation, it hangs after the first SCF calculation: only one process is alive
and the use of memory increased drastically. If goes smothly if I use static
calculation or use stable versions (2.0.2). Can any one work it out.
System configuration:
****************************************************************
Compiler: PGI 9.0-3 or gfortran 4.3
Math lib: ACML
CPU: Opteron
OS: SuSE Linux Enterprise Server (SLES 11.0)
mpi: mpich
the arch.make file for gfortran:
***********************************************************************************************
#
# This file is part of the SIESTA package.
#
# Copyright (c) Fundacion General Universidad Autonoma de Madrid:
# E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal
# and J.M.Soler, 1996-2006.
#
# Use of this software constitutes agreement with the full conditions
# given in the SIESTA license, as signed by all legitimate users.
#
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90
SIESTA_ARCH=x86_64-unknown-linux-gnu--Gfortran
FPP=
FPP_OUTPUT=
FC=mpif90
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS= /opt/acml4.2.0/gfortran64/lib/libacml.a
LAPACK_LIBS=dc_lapack.a
BLACS_LIBS=-L/home/gu/scalablacs -lblacsF77init -lblacs -lblacsF77init
SCALAPACK_LIBS=-L/home/gu/scalablacs -lscalapack
COMP_LIBS=dc_lapack.a /opt/acml4.2.0/gfortran64/lib/libacml.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)
#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=.
#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.F.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
********************************************************************************************
and the fdf file:
******************************************************************************************
SystemLabel ZnO
SystemName wurtzite ZnO
NumberOfSpecies 2
NumberOfAtoms 4
%block ChemicalSpeciesLabel
1 30 Zn
2 8 O
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.3333333333333 0.66666666666667 0.000 1
0.6666666666667 0.33333333333333 0.500 1
0.3333333333333 0.66666666666667 0.380 2
0.6666666666667 0.33333333333333 0.880 2
%endblock AtomicCoordinatesAndAtomicSpecies
PAO.BasisSize DZP
PAO.EnergyShift 0.02 Ry
LatticeConstant 1.00 Ang
%block LatticeParameters
3.24 3.24 5.20 90.0 90.0 120.0
%endblock LatticeParameters
MeshCutoff 500.0 Ry
kgrid_cutoff 25 Ang
MaxSCFIterations 50
DM.MixingWeight 0.2
DM.NumberPulay 4
DM.Tolerance 1.0d-4
XC.Functional GGA
XC.Authors PBE
SpinPolarized true
SolutionMethod Diagon
ElectonicTemperature 25.0 meV
LDAU.ProjectorGenerationMethod 2
LDAU.CutoffNorm 0.90
%block LDAU.proj
Zn 2
n=3 2 E 50.0 2.5
9.0 0.5
2.00 0.15
0.95
0
1.00 0.05
0.00 0.00
%endblock LDAU.proj
LDAU.FirstIteration false
LDAU.ThresholdTol 1.0E-2
LDAU.PopTol 1.0E-3
LDAU.PotentialShift false
MD.TypeOFRun CG
MD.NumCGSteps 50
MD.MaxCGDispl 0.1 Ang
MD.Maxforces 0.01 eV/Ang
WriteMullikenPop 1
UseSaveData true
SaveRho
Diag.ParallelOverK true
*****************************************************************************************
Thanks
Yousong
