I'm trying to calculate the optical conductivity for metals with conducti modules.
According to the conducti manual, the 3 steps are required to calculate the conductivity:
1. SCF calculation (iscf=3)
2. non-SCF calculation (iscf=-2)
3. response function calculations (iscf=-3)
First of all, I tried to calculate with the sample input.
When I had executed the sample input file for the calculation of response functions (v3/t78.in), the segmentation fault occurred in the RF step(>DS3).
The last lines in the log file are following:
Code: Select all
At SCF step 12 max residual= 9.42E-23 < tolwfr= 1.00E-22 =>converged.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libifcoremt.so.5 00002AAAAC642F0C for__signal_handl Unknown Unknown
libpthread-2.17.s 00002AAAAEB40680 Unknown Unknown Unknown
libblas.so.3.4.2 00002AAAAB464AAC zdotc_ Unknown Unknown
abinit 000000000212CBF7 Unknown Unknown Unknown
abinit 0000000000925747 Unknown Unknown Unknown
abinit 00000000007A26BF Unknown Unknown Unknown
abinit 0000000000520824 Unknown Unknown Unknown
abinit 0000000000457028 Unknown Unknown Unknown
abinit 000000000041576C Unknown Unknown Unknown
abinit 000000000040A258 Unknown Unknown Unknown
abinit 00000000004079CE Unknown Unknown Unknown
libc-2.17.so 00002AAAAF32C3D5 __libc_start_main Unknown Unknown
abinit 00000000004078C9 Unknown Unknown Unknown
SCF(DS1) and non-SCF(DS2) steps were terminated and output files were created successfully.
Why does this problem happen? I was trying to solve this problem and looking for the post regarding this matter, but I couldn't solve it...
ABINIT version is 8.8.4, and the executable is parallelized.
For parallel version, I used "autoparal 1" in the sample file.
The used pseudopotential is "Al.GGA_PBE-JTH.xml", which is distributed in ABINIT web.
Here is the compile option:
Code: Select all
=== Build Information ===
Version : 8.8.4
Build target : x86_64_linux_intel18.0
Build date : 20181110
=== Compiler Suite ===
C compiler : intel18.0
C++ compiler : gnu4.9
Fortran compiler : intel18.0
CFLAGS : -g -O2 -vec-report0
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -extend-source -noaltparam -nofpscomp -qopenmp
FC_LDFLAGS : -static-intel -static-libgcc
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon
=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : yes
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none
=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no