[CP2K-user] [CP2K:20617] Cpassert failed for Raman calculation

[Cheng]

Dear all,

I am currently performing a vibration analysis of a CrNbSe5 periodic system 
and have enabled smearing due to its zero band gap. After completing the 
cell optimization, I attempted Raman analysis using the restart.wfn file. 
However, I encountered two warnings and a "CPASSERT failed" message. 
Without smearing, the SCF calculation does not converge. Could you kindly 
provide any suggestions？The inp file is attached.
  
WARNING: S**2 computation does not yet treat fractional occupied orbitals
 *** WARNING in qs_moments.F:1826 :: Berry phase moments for non uniform ***
 *** MOs' occupation numbers not implemented                             ***
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                             CPASSERT failed                       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                 
qs_linres_methods.F:730 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            9 preortho
            8 linres_solver
            7 polar_response
            6 linres_calculation_low
            5 qs_energies_properties
            4 qs_energies
            3 qs_forces
            2 rep_env_calc_e_f
            1 CP2K

Thanks and best regards,
Cheng

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a7427cca-1840-47cd-9fbf-6143ea8b2149n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240825/302a7c28/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CrNbSe5_magn_G_smearing-1_raman.inp
Type: chemical/x-gamess-input
Size: 6750 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240825/302a7c28/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CrNbSe5_magn_G_smearing-RESTART.wfn
Type: application/octet-stream
Size: 330580 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240825/302a7c28/attachment-0001.obj>