Youzhao Lan

Dear Yuri, I can link them successfully. My make.inc attached for you. CentOS 7.8, gcc 9.2, libxc 7.00 Best regards. Youzhao Lan

Dear DuyTung, please check files of putpmat.f90, genpmat.f90, and writepmat.f90. you will find all you want. Best Lan

Hi Vivek, As a suggestion, you can try serial ELK version (or set MPI np=1 and OMP_NUM_THREADS=1), then see what happens Best regards Youzhao Lan

Dear all, I tried to modify the first parameter of genppt subroutine from .false. to .true. for mapping the k points to the first Brillouin zone. When I ran task 125 using the elk 9.6.8 and elk 8.8.26, I met the following error: Info(nonlinopt): 22 of 27 k-points Error(findkpt): equivalent k-point not in set Info(nonlinopt): 2 of 27 k-points Requested k-point : -0.3333333333 -0.3333333333 -0.6666666667 Info(nonlinopt): 9 of 27 k-points and when using the elk 7.1.14, it works fine. elk.in file is...

Dear all, I compiled the elk-8.6.7 and got the following error: cfftifc_fftw.o: In function `cfftifc_': cfftifc_fftw.f90:(.text+0x56): undefined reference to `sfftw_plan_dft_' cfftifc_fftw.f90:(.text+0x69): undefined reference to `sfftw_execute_' cfftifc_fftw.f90:(.text+0x7c): undefined reference to `sfftw_destroy_plan_' cfftifc_fftw.o: In function `rcfftifc_': cfftifc_fftw.f90:(.text+0x271): undefined reference to `sfftw_plan_dft_c2r_' cfftifc_fftw.f90:(.text+0x285): undefined reference to `sfftw_execute_'...

try to upgrade your gfortran.

Dear Kay, Great thanks for your time. It works now. ^_^ Best regards. Lan

Dear Kay, I try the following calculations by setting: 1. maxthd1 -2 2. maxthd1 -4 3. maxthd1 -2 and with -x OMP_STACKSIZE=512M I got the same error. I notice that during the calculation RAM are occupied by <20% and that the error takes place at the end of hmldbse. Any other suggestion? Best regards. Lan