Dear all:
I am doing optical calculation with siesta. The version is 2.0.2.
Geometric optimization works well, but it fails to do optical
calculation. Here is crash information:
siesta: 0.00004509 -0.00000006 eV/Ang**3
587 siesta: 0.07224836 -0.00009613 kBar
588
589 siesta: Electric dipole (a.u.) = -0.000001 0.000010
0.000316
590 siesta: Electric dipole (Debye) = -0.000003 0.000026
0.000804
591 *** glibc detected *** /home/syk/siesta-tools/siesta-mpi-test:
malloc(): memory corruption: 0x00000000014b93f0 ***
592 ======= Backtrace: =========
593 /lib64/libc.so.6[0x3b8366faf1]
594 /lib64/libc.so.6(__libc_malloc+0x7d)[0x3b83670c9d]
595 /home/syk/siesta-tools/siesta-mpi-test[0x877fae]
596 /home/syk/siesta-tools/siesta-mpi-test[0x67e252]
597 /home/syk/siesta-tools/siesta-mpi-test[0x60c5f6]
598 /home/syk/siesta-tools/siesta-mpi-test[0x578901]
599 /home/syk/siesta-tools/siesta-mpi-test[0x407182]
600 /lib64/libc.so.6(__libc_start_main+0xf4)[0x3b8361d8a4]
601 /home/syk/siesta-tools/siesta-mpi-test(zher2_+0xa9)[0x4070a9]
602 ======= Memory map: ========
603 00400000-009c6000 r-xp 00000000 00:17
10879786 /home/syk/siesta-tools/siesta-mpi-test
604 00bc6000-00be4000 rwxp 005c6000 00:17
10879786 /home/syk/siesta-tools/siesta-mpi-test
605 00be4000-00d93000 rwxp 00be4000 00:00 0
606 01477000-01d6f000 rwxp 01477000 00:00 0
607 40000000-40001000 ---p 40000000 00:00 0
608 40001000-40011000 rwxp 40001000 00:00 0
...And there are more
The INPUT_DEBUG is:
SystemName benzene
SystemLabel benzene
NumberOfAtoms 12
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 1 H
2 6 C
%endblock ChemicalSpeciesLabel
SolutionMethod diagon
Meshcutoff 150 Ry
PAO.BasisType split
PAO.EnergyShift 0.010 eV
ElectronicTemperature 0.1 eV
XC.functional GGA
XC.authors PBE
# in one CG step (Bohr)
# atomic force (Ry/Bohr)
MD.variablecell true
DM.Tolerance 5.d-4
DM.MixingWeight 0.05
DM.UseSaveDM true
MD.UseSaveXV true
DM.NumberPulay 10
ProcessorY 2
Blocksize 8
ParallelOverK True
OpticalCalculation True
#Optical.NumberOfBands 213
#Optical.EnergyMinimum 0.0 eV
#Optical.EnergyMaximum 10.0 eV
%block Optical.Mesh
4 4 4
%endblock Optical.Mesh
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 300 # Number of CG steps for
MD.MaxForceTol 0.10 eV/Ang # Tolerance in the maximum
%block Ps.lmax
c 1
%endblock Ps.lmax
%block kgrid_Monkhorst_Pack
1 0 0 0
0 1 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
%block LatticeVectors
10.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 10.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 10.000000000000000
%endblock LatticeVectors
LatticeConstant 1.000000 ang
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.3551872910338023 0.3225098941644005 0.5728162111626811 1
0.5676219258206264 0.2538367545407129 0.6362827408777945 1
0.7375277954405375 0.3719558152246077 0.5832654330589393 1
0.7208494045073648 0.5547243534034156 0.4675581477406171 1
0.2967845779584331 0.5470270114428892 0.4931999542903480 1
0.4876055201521375 0.6699543714310171 0.4177782346414313 1
0.5020614965456098 0.6099864444489715 0.5136472717131829 2
0.3902034073720826 0.5342739965945631 0.5572802414754410 2
0.4074081977251176 0.4126268459646816 0.6191617814619971 2
0.5360622295958879 0.3632635354330354 0.6413586289737943 2
0.6453810381288661 0.4359543311107834 0.6034932614112681 2
0.6321466234775873 0.5598715585361299 0.5389816958560151 2
%endblock AtomicCoordinatesAndAtomicSpecies
I compiled it with intel mkl and compiler. Here is my arch.make
11 LANG=
12 FC=mpiifort
13 #for complition of denchar
14 #FC=ifort
15 FC_ASIS=$(FC)
16 #
17 FFLAGS=-O2 -xW
18 FFLAGS_DEBUG=
19 #RANLIB=ranlib
20 MPI_INCLUDE=/home/syk/intel/impi/3.1/include64
21 I_MPI_ROOT=/home/syk/intel/impi/3.1
22 MPI_LIB=/home/syk/intel/impi/3.1/lib64
23 MPI_INTERFACE=libmpi_f90.a
24 DEFS_MPI=-DMPI
25 SP_KIND=4
26 DP_KIND=8
27 KINDS=$(SP_KIND) $(DP_KIND)
28 MKL_PATH=/home/syk/intel/mkl/10.0.3.020/lib/em64t
33 LIBS=-L/home/syk/intel/mkl/10.0.3.020/lib/em64t \
34 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi20_lp64 -lmkl_lapack
\
35 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide
-lpthread
47 .F.o:
48 $(FC) -c $(FFLAGS) $(DEFS) $<
49 .f.o:
50 $(FC) -c $(FFLAGS) $<
51 .F90.o:
52 $(FC) -c $(FFLAGS) $(DEFS) $<
53 .f90.o:
54 $(FC) -c $(FFLAGS) $<
And compilation of siesta is successful.
Is my input file wrong?
regards
shi yuankun
