[CP2K-user] [CP2K:17461] Re: CPASSERT in CURRENT calculation for NMR

[Ronald Cohen]

The problems I have been having with NMR seem to be related to the basis 
sets. I was using the pcSseg basis sets, which seems to work fine for 
molecules, but was getting huge unphysical chemical shifts for periodic 
crystals (*****).  When I switched to EMSL 6-31G** I am getting reasonable 
numbers.

Ron


On Monday, July 25, 2022 at 4:31:19 PM UTC-4 Ronald Cohen wrote:

> By the way, the regtests for nmr pass, but I do not see any with 
> non-orthogonal lattices.
> Ron
>
>
> On Sunday, July 24, 2022 at 9:53:18 PM UTC-4 Ronald Cohen wrote:
>
>> I tried another large nonorthogonal system of similar chemistry and find 
>> the same thing The shifts are all printed as ****.
>>
>> Ron
>>
>>
>> On Friday, July 22, 2022 at 3:19:16 PM UTC-4 Ronald Cohen wrote:
>>
>>> Thanks! I changed the GAUGE and it now runs! However, the results are no 
>>> good!
>>>
>>> Shielding atom at atomic positions. # tensors printed    165             
>>>        
>>>      1O  O          2.390434       2.226322       0.031347
>>>  SIGMA from SOFT J
>>>   XX = **********  XY = **********  XZ = **********
>>>   YX = **********  YY = **********  YZ = **********
>>>   ZX = **********  ZY = **********  ZZ = **********
>>>  SIGMA from LOCAL J
>>>   XX = -5315.3694  XY = **********  XZ = **********
>>>   YX =    98.5820  YY = **********  YZ = **********
>>>   ZX =  1884.0679  ZY = **********  ZZ = **********
>>>  SIGMA TOTAL
>>>   XX = **********  XY = **********  XZ = **********
>>>   YX = **********  YY = **********  YZ = **********
>>>   ZX = **********  ZY = **********  ZZ = **********
>>>   ISOTROPY = ************  ANISOTROPY = ************
>>>
>>>
>>> Do you have any suggestions? I simply had changed to
>>> GAUGE R_AND_STEP_FUNCTION
>>>
>>> I let the system restart. Attached is the new out file.
>>>
>>> I also note that it did not try to go to the next step in the trajectory 
>>> with 
>>> MOTION
>>>    &MD
>>>      &REFTRAJ
>>>         FIRST_SNAPSHOT 1000
>>>         STRIDE 1000
>>>         TRAJ_FILE_NAME MD-pos.dcd
>>>         VARIABLE_VOLUME .TRUE.
>>>      &END REFTRAJ
>>>    &END MD
>>> &END MOTION
>>>
>>> Should that work with LINRES? There are no errors--it is like it didn't 
>>> read it. 
>>>
>>> Also how do I read the checksums in the NMR calculation?
>>>
>>> Thank you!
>>>
>>> Sincerely,
>>>
>>> Ron
>>>
>>>
>>>
>>>
>>> On Friday, July 22, 2022 at 10:32:18 AM UTC-4 Marcella Iannuzzi wrote:
>>>
>>>> Dear Ron Cohen
>>>>
>>>> The problem seems to be that for the GAUGE ATOM not-orthorhombic boxes 
>>>> are not accepted.
>>>> Unfortunately there is no earlier stop. I put this in the to-do list
>>>>
>>>> Kind regards
>>>> Marcella
>>>>
>>>> On Friday, July 22, 2022 at 3:59:03 PM UTC+2 reco... at gmail.com wrote:
>>>>
>>>>> I am trying to run a large supercell for nmr with the current 
>>>>> development CP2K and after many failures got the linear response to 
>>>>> converge. However, it dies from a bound error in qs_linres_current.F:1321 . 
>>>>> The last printout is:
>>>>>
>>>>> Inizialization of the NMR environment
>>>>>
>>>>> NMR| Shift gapw radius (a.u.) 1.133836E+02
>>>>> NMR| Shift factor (ppm) 6.601835E-03
>>>>> NMR| Shift factor gapw (ppm) 5.325134E+01
>>>>> NMR| Chi factor (SI) 1.972757E+01
>>>>> NMR| Conversion Chi (ppm/cgs) 6.022045E-02
>>>>> NMR| Conversion Chi to Shift 7.008891E-04
>>>>> NMR| Shielding tensor computed for 165 atoms
>>>>>
>>>>>
>>>>> *******************************************************************************
>>>>> * ___ *
>>>>> * / \ *
>>>>> * [ABORT] *
>>>>> * \___/ CPASSERT failed *
>>>>> * | *
>>>>> * O/| *
>>>>> * /| | *
>>>>> * / \ qs_linres_current.F:1321 *
>>>>>
>>>>> *******************************************************************************
>>>>>
>>>>>
>>>>> ===== Routine Calling Stack ===== 
>>>>>
>>>>> 5 calculate_jrho_resp
>>>>> 4 current_build_current
>>>>> 3 linres_calculation_low
>>>>> 2 linres_calculation
>>>>> 1 CP2K
>>>>>
>>>>> I attach my inputs and output. Thank you for any ideas or help. Is 
>>>>> there something I need to increase, or do I need to choose a different 
>>>>> gauge?
>>>>>
>>>>> Sincerely,
>>>>>
>>>>> Ron Cohen
>>>>>
>>>>>

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