<div dir="ltr"><p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">Dear cp2k users,</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">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 :</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">         *** Self consistent optimization of the response wavefunctions ***</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">         Response to the perturbation operator P_x</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">  Iteration    Method   Restart      Stepsize      Convergence         Time</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">  --------------------------------------------------------------------------------</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        1        PCG       F         0.00E+00      0.0737621204       38.97</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        2        PCG       F         0.15E+01      5.6309043592       45.03</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        3        PCG       F         0.61E-01     82.3357605490       51.53</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        4        PCG       F         0.88E-02    548.4566458503       57.83</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        5        PCG       F         0.25E-02   2423.4351319712       64.25</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        6        PCG       F         0.92E-03   8303.3379763560       70.43</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        7        PCG       F         0.42E-03  23858.0430471125       76.47</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        8        PCG       F         0.21E-03  60186.7364549195       82.86</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">        9        PCG       F         0.12E-03  ****************       89.06</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       10        PCG       F         0.69E-04  ****************       95.30</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       11        PCG       F         0.43E-04  ****************      101.47</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       12        PCG       F         0.28E-04  ****************      107.58</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       13        PCG       F         0.19E-04  ****************      113.58</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       14        PCG       F         0.13E-04  ****************      119.65</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">       15        PCG       F         0.94E-05  ****************      125.78</font></span></p><div><span style="font-variant-ligatures: no-common-ligatures"><p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">Then the job abort, print following message:</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *******************************************************************************</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *   ___                                                                       *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *  /   \                                                                      *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> * [ABORT]                                                                     *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *  \___/                            tr(Ap_j*p_j) < 0                          *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *    |                                                                        *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *  O/|                                                                        *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> * /| |                                                                        *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> * / \                                                 qs_linres_methods.F:512 *</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> *******************************************************************************</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2"> ===== Routine Calling Stack =====</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">            5 linres_solver</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">            4 current_response</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">            3 linres_calculation_low</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">            2 linres_calculation</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">            1 CP2K</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">I attach by input and output. Thanks for any suggestions.</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">Best regards,</font></span></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo; min-height: 19px;"><font color="#000000" style="background-color: rgb(255, 255, 255);" size="2"><span style="font-variant-ligatures: no-common-ligatures"></span><br></font></p>
<p style="font-stretch: normal; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font color="#000000" size="2">Min</font></span></p><div><span style="font-variant-ligatures: no-common-ligatures"><br></span></div></span></div></div>