[CP2K-user] LR, Self consistent optimization of the response wavefunctions failed

[林敏]

Dear cp2k users,

I am doing the LR calculation for g-tensor, orbital shielding and hyperfine 
interaction of LiFePO4, the ground state all electrons scf converge in 4799 
cycles, but the self consistent optimization of the response wavefunctions 
failed, like this :

         *** Self consistent optimization of the response wavefunctions ***


         Response to the perturbation operator P_x


  Iteration    Method   Restart      Stepsize      Convergence         Time

  
--------------------------------------------------------------------------------

        1        PCG       F         0.00E+00      0.0737621204       38.97

        2        PCG       F         0.15E+01      5.6309043592       45.03

        3        PCG       F         0.61E-01     82.3357605490       51.53

        4        PCG       F         0.88E-02    548.4566458503       57.83

        5        PCG       F         0.25E-02   2423.4351319712       64.25

        6        PCG       F         0.92E-03   8303.3379763560       70.43

        7        PCG       F         0.42E-03  23858.0430471125       76.47

        8        PCG       F         0.21E-03  60186.7364549195       82.86

        9        PCG       F         0.12E-03  ****************       89.06

       10        PCG       F         0.69E-04  ****************       95.30

       11        PCG       F         0.43E-04  ****************      101.47

       12        PCG       F         0.28E-04  ****************      107.58

       13        PCG       F         0.19E-04  ****************      113.58

       14        PCG       F         0.13E-04  ****************      119.65

       15        PCG       F         0.94E-05  ****************      125.78


Then the job abort, print following message:

 *******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/                            tr(Ap_j*p_j) < 0                      
    *

 *    |                                                                    
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                                 
qs_linres_methods.F:512 *

 *******************************************************************************



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


            5 linres_solver

            4 current_response

            3 linres_calculation_low

            2 linres_calculation

            1 CP2K

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0


I attach by input and output. Thanks for any suggestions.


Best regards,


Min

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200120/f46c8ed6/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input.inp
Type: chemical/x-gamess-input
Size: 2199 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200120/f46c8ed6/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output
Type: application/octet-stream
Size: 1007520 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200120/f46c8ed6/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xyz
Type: chemical/x-xyz
Size: 9630 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200120/f46c8ed6/attachment.xyz>