SO-DFT calculations.


Click here for full thread
Just Got Here
Hi All,
    I am new user of NWChem. I am using SO-DFT module in NWChem package, where I am trying to estimate two states of dinuclear complex (High Spin and Broken Symmetry) to estimate the magnetic exchange. I have designed the SO basis set for the Gd, where I have used the (CSDZ ECP) basis set. To compute the High spin and Broken Symmetry states, I have fragmented the complex in order to generate the proper guess orbitals to compute these states. Task SODFT is working properly when I fragmented the system and .mos generated properly. But When I am combining the .mos to compute the particular spin states, it end up with error. 

It seems that I have problem with technical issues. could some one suggest the me how to solve this problem...

NWChem DFT Module
-----------------


                               SO-VGD-calculations


------------------------------------------------------------------------
bas_ecce_print_basis: fatal error:stype 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
327: task sodft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                        
0:0:bas_ecce_print_basis: fatal error:stype:: 911
(rank:0 hostname:singlet.chem.iitb.ac.in pid:5246):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: No such file or directory
 0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
------------------------------------------------------------------------
bas_ecce_print_basis: fatal error:stype 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
327: task sodft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------