<div dir="ltr"><div dir="ltr">Dear Prof. Paolo and QE users,<div><br></div><div>I did what you mentioned in your reply. But the error persists. I feel this error may be related to the compilation of plotband.x. Let me try to explain my installation process. Here, I have tried to install the QE6.8 in the Cray XC40 system. Although, I have installed the QE6.8 successfully without any errors in my local directory. But while running the pw.x from QE6.8, it is giving errors. Later, I noticed that the Cray XC40 system here already has QE6.5 installed and I am trying to use it now. </div><div><br></div><div>Although QE6.5 works fine for pw.x, bands.x and projwfc.x for the band structure calculation, I am unable to run the <b>plotband.x </b>for the bands.x output data file. </div><div><br></div><div>I took one of the examples of Silicene to produce its band structure plot using QE6.5 (I run all the steps systematically which are needed before running plotband.x) , but the same error repeats as given below.</div><div><br></div><div>==========</div><div><br></div><div>(base) isuch@login3:~/qesim/examples/silicene> plotband.x<br> Input file > bands.dat<br>Reading 12 bands at 48 k-points<br><br>Program received signal SIGILL: Illegal instruction.<br><br>Backtrace for this error:<br>#0 0x2b189a34159f in ???<br>#1 0x403436 in plotband<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208<br>#2 0x4021fc in main<br> at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23<br>Illegal instruction (core dumped)<br></div><div><br></div><div>=============</div><div><br></div><div>Let me give the details of config and installation (make.inc) for both QE6.5 and QE6.8 here</div><div><br></div><div>============================ QE 6.5 ==============</div><div><br></div><div>./install/configure --prefix=/mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0 CC=cc FC=ftn --enable-shared=yes --with-netlib=yes<br></div><div><br></div><div>========== make.inc ========</div><div><br></div><div>MANUAL_DFLAGS =<br>DFLAGS = -D__FFTW -D__MPI -D__SCALAPACK<br>FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)<br></div><div><br></div><div>IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/<br></div><div><br></div><div>MOD_FLAG = -I<br></div><div><br></div><div>BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/iotk/src \<br> $(MOD_FLAG)$(TOPDIR)/Modules \<br> $(MOD_FLAG)$(TOPDIR)/FFTXlib \<br> $(MOD_FLAG)$(TOPDIR)/LAXlib \<br> $(MOD_FLAG)$(TOPDIR)/UtilXlib \<br> $(MOD_FLAG)$(TOPDIR)/FoX/finclude<br></div><div><br></div><div>MPIF90 = ftn<br>F90 = gfortran<br>CC = cc<br>F77 = gfortran<br></div><div><br></div><div>CPP = cpp<br>CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS)<br></div><div><br></div><div>CFLAGS = -O3 $(DFLAGS) $(IFLAGS)<br>F90FLAGS = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)<br>FFLAGS = -O3 -g<br></div><div><br></div><div>FFLAGS_NOOPT = -O0 -g<br></div><div><br></div><div>LD = ftn<br>LDFLAGS = -g<br>LD_LIBS =<br></div><div><br></div><div>BLAS_LIBS =<br>BLAS_LIBS_SWITCH = external<br></div><div><br></div><div>LAPACK_LIBS = $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a<br>LAPACK_LIBS_SWITCH = internal<br><br>SCALAPACK_LIBS =<br></div><div><br></div><div>FFT_LIBS =<br></div><div><br></div><div>MPI_LIBS =<br></div><div><br></div><div>FLIB_TARGETS = all<br><br>LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a<br>LIBXC_LIBS =<br>QELIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) $(LIBXC_LIBS) $(LD_LIBS)<br></div><div><br></div><div>PREFIX = /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0<br></div><div><br></div><div>====================</div><div><br></div><div>========================================= QE 6.8 =================</div><div><br></div><div> ./install/configure FC=ifort F77=ifort MPICC=cc MPIF90=ftn CC=cc --prefix=/home/proj/21/isuch/soft/cray/qe/qe6.8/q-e-qe-6.8/ LIBDIRS=/opt/cray/pe/fftw/<a href="http://3.3.8.8/haswell/lib">3.3.8.8/haswell/lib</a> /opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64 --with-scalapack=intelmpi<br></div><div><br></div><div>=========== make.inc ==========</div><div><br></div><div>MANUAL_DFLAGS =<br>DFLAGS = -D__FFTW3 -D__MPI -D__SCALAPACK<br>FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)<br></div><div><br></div><div>IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I/opt/cray/pe/fftw/<a href="http://3.3.8.8/haswell/include">3.3.8.8/haswell/include</a> -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include<br></div><div><br></div><div>MOD_FLAG = -I<br></div><div><br></div><div>BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \<br> $(MOD_FLAG)$(TOPDIR)/XClib \<br> $(MOD_FLAG)$(TOPDIR)/Modules \<br> $(MOD_FLAG)$(TOPDIR)/FFTXlib \<br> $(MOD_FLAG)$(TOPDIR)/LAXlib \<br> $(MOD_FLAG)$(TOPDIR)/UtilXlib \<br> $(MOD_FLAG)$(TOPDIR)/MBD \<br> $(MOD_FLAG)$(TOPDIR)/FoX/finclude<br></div><div><br></div><div>MPIF90 = ftn<br>F90 = gfortran<br>CC = cc<br></div><div><br></div><div><br></div><div>CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src<br></div><div><br></div><div>CFLAGS = -O3 $(DFLAGS) $(IFLAGS)<br>F90FLAGS = $(FFLAGS) -cpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)<br></div><div><br></div><div>FFLAGS = -O3 -g<br>FFLAGS_NOOPT = -O0 -g<br></div><div><br></div><div><br>LD = ftn<br>LDFLAGS = -g<br>LD_LIBS =<br></div><div><br></div><div>BLAS_LIBS =<br>BLAS_LIBS_SWITCH = external<br></div><div><br></div><div>LAPACK_LIBS =<br>LAPACK_LIBS_SWITCH = external<br><br>SCALAPACK_LIBS =${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group -lpthread -lm -ldl<br></div><div><br></div><div><br>FFT_LIBS = -L/opt/cray/pe/fftw/<a href="http://3.3.8.8/haswell/lib">3.3.8.8/haswell/lib</a> -lfftw3<br><br></div><div>MPI_LIBS = -L/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/lib -lmpi_ilp64<br></div><div><br></div><div>LIBOBJS = $(TOPDIR)/clib/clib.a<br>LIBXC_LIBS =<br>QELIBS = $(MBD_LIBS) $(LIBXC_LIBS) \<br> $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \<br> $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) $(LD_LIBS)<br></div><div><br></div><div><br></div><div>PREFIX = /home/proj/21/isuch/soft/cray/qe/qe6.8/q-e-qe-6.8<br></div><div><br></div><div>=================</div><div><br></div><div>Before installing the QE6.8, I have runned few modules at the terminal as given below and the same modules are written in the job script so that they can run even at service nodes of the Cray XC40 system.</div><div><br></div><div>module unload PrgEnv-cray PrgEnv-gnu PrgEnv-intel<br>module load PrgEnv-gnu/6.0.9<br>module unload craype-haswell craype-sandybridge craype-ivybridge<br>module unload craype-haswell craype-sandybridge craype-ivybridge<br>module load craype-haswell<br>module unload fftw<br>module load cray-fftw/<a href="http://3.3.8.8">3.3.8.8</a><br>module unload cray-mpich cray-mpipch2<br>module load cray-mpich/7.7.10<br>module unload gcc<br>module load gcc/8.3.0<br>module unload cray-libsci<br>module load cray-libsci/19.06.1<br>module load intel/19.0.5.281<br></div><div><br></div><div>Kindly let me know what is the problem here, while running the plotband.x at the terminal. I want to plot both the total band structure and orbital weighted band structure (say for example for Silicene structure). Is there any alternative other than plotband.x to get the band structure data/ orbital weighted band structure data to plot it using third party softwares such as Origin. </div><div><br></div><div>thanks</div><div><br></div><div>Venkatesh</div><div>IAP department</div><div>IISc Bangalore.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 15, 2021 at 12:46 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Mon, Sep 13, 2021 at 11:09 PM venky ch <<a href="mailto:chvenkateshphy@gmail.com" target="_blank">chvenkateshphy@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><br><div>But when I run the "plotband.x" (at the terminal) , while reading the above "bandx.dat" file, it gives an error as given below [...] I have attached the bandx.dat file for your reference. Kindly let me know how I can resolve this error. </div></div></blockquote><div><br></div><div>I cannot reproduce your error. Note however that the plot is not correct. In order to get a correct plot, the line 241:<br></div> dxmod_save = dxmod</div><div>should be removed from PP/src/plotband.f90<br></div><div><br></div><div>P.<br></div><div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div></div>
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