Strange behavior with l_mperp=T although l_noco=F
Summary
Two calculations, which only differ by the switch l_mperp=F/T
, yield completely different results:
-
l_mperp=F
starts with a reasonable charge distance after the generation of a starting density and converges to the correct magnetic moment of 1.9 bohr -
l_mperp=T
starts at a super high distance and converges to a non-magnetic state.
Strangely, the flag l_mperp
is only supposed to affect the calculation if l_noco=T
. However, l_noco=F
in both cases.
Input and output file:
inp.xml_bug out.xml_bug out_bug
inp.xml_correct out.xml_correct out_correct
Compute environment
************************Summary***************************
Compiler : /usr/local/intel/compilers_and_libraries_2019.3.199/linux/mpi/intel64/bin/mpiifort
Compiler ID: Intel
Flags : -mkl -mkl -mkl -qopenmp -assume byterecl -r8
Libraries : -lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64;-mt_mpi
These Libraries are required:
XML Library found : TRUE
LAPACK Library found : TRUE
These Libraries are optional:
ELPA (one node) Library found : FALSE
FFT from MKL found : TRUE
LibXC Library found : FALSE
HDF5 Library found : TRUE
Wannier90 1.2 Library found : FALSE
Wannier90-4 Library found :
Wannier90-5 Library found :
MAGMA Library found : FALSE
MPI Library found : TRUE
SCALAPACK Library found : TRUE
ELPA Library found : FALSE
ChASE Library found : FALSE
Compile GPU version : FALSE
Compile serial version : FALSE
Compile parallel version : TRUE
Git describe : snapshot-02.19-612-gbb20fec
Git hash : bb20fec99f000d0a6e0016724afbb69c5d838714
Doxygen found : YES
************************-------**************************
This is BUG because:
Cobalt is magnetic