######inp文件如下：
%pal
nprocs 4
end
%MaxCore 500
%scf print[p_mos] 1 end
! B3LYP Opt Freq
%basis oldecp "SDD"
newGTO O "6-31G(d,p)" end
end
* xyz 0 3
U 0.000000000 1.206538000 -0.070896000
U 0.000000000 -1.206538000 -0.070896000
O 0.000000000 0.000000000 1.630608000
*
#######out文件的尾部：
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
calling /home/lip/software/orca401/orca 3632_atom92.inp > 3632_atom92.out in order to generate an atomic fitting density for atom 0 (U with ECP) on-the-fly...
atom 0 (U ), assumed electronic state with S=5: 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6 7s2 5f4 ... [file orca_scf/scfguess.cpp, line 4694, Process 0]:
Error encountered when trying to calculate the atomic fitting density!
[64:11286] *** Process received signal ***
[64:11286] Signal: Aborted (6)
[64:11286] Signal code: (-6)
[file orca_scf/scfguess.cpp, line 4694, Process 0]:
Error encountered when trying to calculate the atomic fitting density!
[64:11286] [ 0] /lib64/libpthread.so.0[0x32bda0f710]
[64:11286] [ 1] /lib64/libc.so.6(gsignal+0x35)[0x32bd232925]
[64:11286] [ 2] /lib64/libc.so.6(abort+0x175)[0x32bd234105]
[64:11286] [ 3] /home/lip/software/orca401/orca_scf_mpi[0x717812]
[64:11286] [ 4] /home/lip/software/orca401/orca_scf_mpi[0x4cafba]
[64:11286] [ 5] /home/lip/software/orca401/orca_scf_mpi[0x423710]
[64:11286] [ 6] /home/lip/software/orca401/orca_scf_mpi[0x42e250]
[64:11286] [ 7] /home/lip/software/orca401/orca_scf_mpi[0x438068]
[64:11286] [ 8] /lib64/libc.so.6(__libc_start_main+0xfd)[0x32bd21ed1d]
[64:11286] [ 9] /home/lip/software/orca401/orca_scf_mpi(realloc+0x261)[0x422a19]
[64:11286] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node 64 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
ORCA finished by error termination in SCF
Calling Command: mpirun -np 4 /home/lip/software/orca401/orca_scf_mpi 3632.gbw b
[file orca_tools/qcmsg.cpp, line 432]:
.... aborting the run
Last Energy change ... -4.8995e-04 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.1600e-03 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.5371e-05 Tolerance : 1.0000e-06
Last DIIS Error ... 8.5035e-03 Tolerance : 1.0000e-06
**** DENSITY FILE WAS UPDATED (3632_atom92.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (3632_atom92.en.tmp) ****
--------------------------------------------------------------------
WARNING
The wavefunction IS NOT YET CONVERGED! It shows however signs of
convergence. Therefore the wavefunction will be stored and can be
used as input for another calculation.
DO NOT USE THIS WAVEFUNCTION FOR ANYHTING ELSE. It is NOT RELIABLE
--------------------------------------------------------------------
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 26 sec
Total time .... 26.251 sec
Sum of individual times .... 25.739 sec ( 98.0%)
------------------------- --------------------
FINAL SINGLE POINT ENERGY -474.841553027447 (SCF not fully converged!)
------------------------- --------------------
------------------------------------------------------------------------------
ERROR
This SCF-wavefunction IS NOT FULLY CONVERGED!
You can't use it for properties or numerical calculations !
Aborting the run ...
Please restart calculation (with larger maxiter/different convergence flags)
------------------------------------------------------------------------------