Hi I am trying to run an NMR shielding calculation using ZORA and the calculation is terminating saying that the convergence failed. The SCF converged fine but it is crashing during the property calculation. The obvious solution would be to increase the number of cycles somehow but I don't know how that can be done for the shielding calculation. Here is a portion of the output file:
d= 0,ls=0.5,diis 1000 -9324.6790713622 -2.64D-07 8.04D-07 3.39D-07 23870.3
Grid integrated density: 330.001034650829
Requested integration accuracy: 0.10E-06
Commencing ZORA Property Calculations
-------------------------------------
Grid integrated density: 330.001528744117
Requested integration accuracy: 0.10E-06
dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 3941.38825336, 3941.38825336) ppm
dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 0.64758492, 0.64758492) ppm
dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( 0.05824031, 0.05824031) ppm
dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 0.60175774, 0.60175774) ppm
dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 3941.89565199, 3941.89565199) ppm
dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.56289618, -0.56289618) ppm
dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( 0.06848960, 0.06848960) ppm
dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.53753535, -0.53753535) ppm
dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 3940.69380375, 3940.69380375) ppm
(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( 0.58782370, 0.58782370, -20.65983873, -20.65983873) ppm
(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -0.10688425, -0.10688425, -0.77315458, -0.77315458) ppm
(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.09162213, -0.09162213, 1.90543552, 1.90543552) ppm
(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( -0.14043615, -0.14043615, -0.93046828, -0.93046828) ppm
(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( 0.54744248, 0.54744248, -21.48846514, -21.48846514) ppm
(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( -0.08300486, -0.08300486, 0.98601828, 0.98601828) ppm
(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.05405260, -0.05405260, 0.51552721, 0.51552721) ppm
(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( -0.04862906, -0.04862906, 0.21122929, 0.21122929) ppm
(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( 0.40931583, 0.40931583, -23.08227060, -23.08227060) ppm
Grid integrated density: 330.001528744117
Requested integration accuracy: 0.10E-06
Wrote ZORA NMR data to ./Mo2.zora_nmrcs
(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,T)
Calculation failed to converge
------------------------------
and then later in the file:
hnd_property: energy failure 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
5:5:hnd_property: energy failure:: 555
(rank:5 hostname:condosb040 pid:28955):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
If there is any way to get this calculation to converge please inform me.
|