体系中含有重元素，用ECP后锕系原子SCF不收敛，致计算终止

lip

各位老师，大家好！最近尝试用ORCA计算一个含锕系元素的分子，遇到由于该锕系原子的SCF不收敛导致计算终止问题，请教解决方法，非常感谢。
ORCA 版本号：Version 4.0.1
附上inp文件及out文件，以及自己尝试过修改scf收敛标准的参数

######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



########atom 92.out的尾部
---------------
SCF CONVERGENCE
---------------

  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%)

Fock matrix formation       ....      22.417 sec  ( 85.4%)
Diagonalization             ....       2.828 sec  ( 10.8%)
Density matrix formation    ....       0.148 sec  (  0.6%)
Population analysis         ....       0.000 sec  (  0.0%)
Initial guess               ....       0.003 sec  (  0.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.342 sec  (  1.3%)

-------------------------   --------------------
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)
------------------------------------------------------------------------------


#######自己尝试过用scf关键字修改收敛标准，但输出的结果和上面的一样
! Slowconv
! NoDIIS
! SloppySCF
%scf
  TolE 1e-8
  TolRMSP 1e-8
  TolMaxP 1e-6
  MaxIter 1500
  LShift  0.1  
  ShiftErr 0.1  
end

蓝胖

%basis  oldecp "SDD"
        newGTO O "6-31G(d,p)" end
你好 你写的基组的意思是第一行对应U  下面加入的是O

蓝胖

你加个 Grid4 NoFinalGrid  试一下

现在就好

你好，请问你解决了吗