I am trying to use the pseudodojo potentials (NC FR ONCVPSP v0.4) in psml format, but I get errors.
In particular, I am trying to calculate bismuth, but I tried a few other elements, and still get errors.
with the PBE:
Code: Select all
--- !ERROR
src_file: m_pspini.F90
src_line: 1050
mpi_rank: 0
message: |
Pseudopotential file cannot give spin-orbit characteristics,
while pspso(itypat)= 2.
Action: check your pseudopotential and input files for consistency.
...Code: Select all
--- !BUG
src_file: m_psxml2ab.F90
src_line: 205
mpi_rank: 0
message: |
Your psml potential should have either scalar- or non- relativistic projectors
...
When I run siesta with the same psml potentials, the calculation runs without errors, but I get results which are too much different then I get by other codes (ABINIt with psp8 or VASP)
When doing scalar-relativistic calculation (with NC SR pseudos), everything works fine (both in abinit and siesta) and the results agree well.
Any I deas, if it is a bug in Abinit or in the pseudodojo database, or in libpsml?
Thank you,
Stepan Tsirkin.
Below are the details of my compilation:
I am using ABINIT version 8.10.3
configured with --with-dft-flavor=libxc
--with-trio-flavor=netcdf+psml
fallbacks to enable => libxc netcdf
libxmlf90 version 1.5.4
libpsml version 1.1.8
The output of abinit -b is :
Code: Select all
> /app/theorie/abinit-8.10.3/bin/abinit -b
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 1.0000000000000001E-009
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:
CC_GNU CXX_GNU FC_GNU
HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE
HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS
HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH
HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IEEE_EXCEPTIONS
HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING
HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC
HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO
HAVE_FC_SYSTEM HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT
HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG
HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2
HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV
HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S...
HAVE_NETCDF HAVE_NUMPY HAVE_OS_LINUX
HAVE_PSML HAVE_TIMER_ABINIT USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 8.10.3
Build target : x86_64_linux_gnu7.5
Build date : 20200120
=== Compiler Suite ===
C compiler : gnu7.5
C++ compiler : gnu7.5
Fortran compiler : gnu7.5
CFLAGS : -g -O2 -mtune=native -march=native
CXXFLAGS : -g -O2 -mtune=native -march=native
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : amd_opteron
=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback
FFT flavor : none
LINALG flavor : netlib
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+psml
=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -mtune=native -march=native
Optimizations for 43_ptgroups:
-O0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++