Jinkai Wang

Hi Myron Kapetanakis , Here is the link. https://github.com/aoterodelaroza/critic2 The author of Critic2 does not appoint particular system, but i use it on Ubuntu. Since Critic2 needs Autoconf and Autoconf is for Unix-like system，so it may not be available for windows

hello guys, When you first use the owesome ELK to generate the ELf3D.OUT and RHO3D.OUT, you may follow the famous tutorial to visualize the ELF and RHO. Here I found a more convenient way to do that. I mean to do topolagical analyse. So i found the software Critic2 ,which has a interface to lots of quantuam software including ELK. With the help of Critic2, one can change the ELF3D.OUT or RHO3D.OUT format directly to CHGCAR(VASP format, or Cube( gaussian format), or bincube( byte cube, smaller size)....

Hi Michael I think i know the problem source Since ifort of version 14 is provided in our platform only, i change the flag qopmp into opmp.(sorry for the wrong information) it may be the problem source. but i dont have a higher version of ifort to check whether it is. I use gfortran to compile elk-5. convergence were reahced well and task 33 or 53 finished as expected. the make.inc are generatd by ./setup with option 2. ( but i remember i have tested the make.inc generated by ./setup with option...

Hi Michael, elk-5 compiled without mkl lib still gave the error message within task 53 and 33. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source elk 0000000000DF2DA9 Unknown Unknown Unknown elk 0000000000DF1720 Unknown Unknown Unknown elk 0000000000D8ECE2 Unknown Unknown Unknown elk 0000000000D2EDC8 Unknown Unknown Unknown elk 0000000000D337FB Unknown Unknown Unknown libpthread.so.0 000000311CC0F500 Unknown Unknown Unknown

Dera Michael, good news. without the mkl lib, task 33 and 53 sucessfully finished. also, some tests failed. But that's ok. thanks. Kai.

Hi mfechner, thanks for the reply. any information is appreciated. this is the make.inc, which i copy from the example. I used it to compile elk-4 and elk-5. All the tests are passed in elk-4 while some failed in elk-5. MKLROOT = /data/soft/compiler/intel/v2013/composer_xe_2013_sp1.0.080/mkl/ MAKE = make F90 = mpif90 F90_OPTS = -O3 -ip -axCORE-AVX2,AVX,SSE4.2 -openmp -I$(MKLROOT)/include F77 = mpif90 F77_OPTS = -O3 -ip -axCORE-AVX2,AVX,SSE4.2 -openmp AR = xiar LIB_SYS = LIB_LPK = -Wl,--start-group...

Hi mfechner, this is the make.inc, which i copy from the example. I used it to compile elk-4 and elk-5. All the tests are passed in elk-4 while some failed in elk-5. MKLROOT = /data/soft/compiler/intel/v2013/composer_xe_2013_sp1.0.080/mkl/ MAKE = make F90 = mpif90 F90_OPTS = -O3 -ip -axCORE-AVX2,AVX,SSE4.2 -openmp -I$(MKLROOT)/include F77 = mpif90 F77_OPTS = -O3 -ip -axCORE-AVX2,AVX,SSE4.2 -openmp AR = xiar LIB_SYS = LIB_LPK = -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_core.a...