Failure to converge DFT

Replying to jmisiewicz’s 29 May post: yes, Psi4 seems to be working for me now, with or without threading. It passes all the tests except for the last few groups, which don’t seem to produce any output, and it produces sensible results from my own data.

Also, are you confident you want ilp64, not lp64?

What’s the arch and instruction sets for your box? I’m interested in cases where the conda pkg performs suboptimally. If it’s an Intel chip, can maybe add an optimization branch.

Ok, numpy version 1.16.3 from Fedora 30 repos.

ldd -v stage/lib/psi4/core.cpython-37m-x86_64-linux-gnu.so 
	linux-vdso.so.1 (0x00007ffe557f1000)
	libgg.so.1 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libgg.so.1 (0x00007f598e3dc000)
	libxc.so.5 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libxc.so.5 (0x00007f598ddf7000)
	libderiv.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libderiv.so (0x00007f598a98d000)
	libint.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libint.so (0x00007f59899ad000)
	libsimint.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libsimint.so (0x00007f5987ccb000)
	libpcm.so.1 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libpcm.so.1 (0x00007f5981749000)
	libz.so.1 => /lib64/libz.so.1 (0x00007f59816f4000)
	libambit.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libambit.so (0x00007f5981664000)
	libmkl_rt.so => /opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64/libmkl_rt.so (0x00007f5980f99000)
	libiomp5.so => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007f5980bb6000)
	libgomp.so.1 => /lib64/libgomp.so.1 (0x00007f5980b7c000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f5980b59000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007f5980b53000)
	libm.so.6 => /lib64/libm.so.6 (0x00007f5980a0d000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f5980814000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f59807fa000)
	libc.so.6 => /lib64/libc.so.6 (0x00007f5980634000)
	libgfortran.so.5 => /lib64/libgfortran.so.5 (0x00007f5980393000)
	libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f5980349000)
	libhdf5.so.10 => /lib64/libhdf5.so.10 (0x00007f598007a000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f598fbac000)
	libsz.so.2 => /lib64/libsz.so.2 (0x00007f5980075000)
	libaec.so.0 => /lib64/libaec.so.0 (0x00007f598006b000)

	Version information:
	stage/lib/psi4/core.cpython-37m-x86_64-linux-gnu.so:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libiomp5.so (VERSION) => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so
		libgomp.so.1 (GOMP_4.5) => /lib64/libgomp.so.1
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.18) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.1) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.19) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.5) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.22) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.11) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.15) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.20) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.9) => /lib64/libstdc++.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libgg.so.1:
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libxc.so.5:
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libderiv.so:
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libint.so:
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libsimint.so:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libpcm.so.1:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgfortran.so.5 (GFORTRAN_8) => /lib64/libgfortran.so.5
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libstdc++.so.6 (GLIBCXX_3.4.20) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.1) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.11) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
	/lib64/libz.so.1:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libambit.so:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libiomp5.so (VERSION) => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.19) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
	/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64/libmkl_rt.so:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
	/opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libpthread.so.0 (GLIBC_2.3.4) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.3.2) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
	/lib64/libgomp.so.1:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libpthread.so.0 (GLIBC_2.3.4) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libpthread.so.0:
		ld-linux-x86-64.so.2 (GLIBC_2.2.5) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
	/lib64/libdl.so.2:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libm.so.6:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
	/lib64/libstdc++.so.6:
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libgcc_s.so.1 (GCC_4.2.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.4) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.18) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libgcc_s.so.1:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libc.so.6:
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
	/lib64/libgfortran.so.5:
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libquadmath.so.0 (QUADMATH_1.0) => /lib64/libquadmath.so.0
		libgcc_s.so.1 (GCC_4.2.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_4.3.0) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.25) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.27) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
	/lib64/libquadmath.so.0:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3.1) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.10) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.23) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
	/lib64/libhdf5.so.10:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libc.so.6 (GLIBC_2.8) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libsz.so.2:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libaec.so.0:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6

To @loriab: yes, I want ilp64. It works for me fine. I’m on Intel i5 7600.

Was the GNU compiler used?

You can force it with:

    -DCMAKE_C_COMPILER=icc \
    -DCMAKE_CXX_COMPILER=icpc \
    -DCMAKE_Fortran_COMPILER=ifort \

second @hokru’s catch – it’s very bad to mix threading libraries (gomp/iomp5). Try passing -DOpenMP_CXX_FLAG="-fopenmp=libiomp5" and same for _C_FLAG. May also want to set OpenMP_LIBRARY_DIRS to the dir containing libiomp5.so

Thank you! I shall try it.