I upgrade a property caculation from a MS7.0 client to a MS6.0 server. After a period of SCF, a unexpected result comes out. Could any body tell me what is the meaning of the words in red? How can I deal with it?
36 -1.69986588E+004 1.67829864E-006 1577.28 <-- SCF
37 -1.69986588E+004 4.17176236E-007 1601.22 <-- SCF
38 -1.69986588E+004 -1.89409427E-006 1631.88 <-- SCF
------------------------------------------------------------------------ <-- SCF
2*Integrated Spin Density = 6.00000
2*Integrated |Spin Density| = 8.22187
Final energy = -16998.65879200 eV
(energy not corrected for finite basis set)
Writing model to CeO2_Efield.check
Perturbation 1 (of 6): O 1 X at q=( 0.000, 0.000, 0.000): 1640.44s
Parallel strategy changed for perturbation using 10 k-points
Data is distributed by G-vector(1-way) and k-point(2-way) and band(1-way)
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
| Memory Disk |
| Model and support data 132.9 MB 0.0 MB |
| DFPT phonon calculation requirements 204.5 MB 2256.6 MB |
| ----------------------------- |
| Approx. total storage required per node 337.5 MB 2256.6 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
ERROR: Spin-polarized LR calculations not yet supportedPBE
Current trace stack:
xc_calculate_1st_order
locpot_calculate_1st_order_phon
secondd_calculate_phonon_E2_var
secondd_minimise_phonon_E2
secondd_lr_phonon_perturbation
phonon_linear_response
phonon_dynamical_matrix
phonon_calculate_std_kpoints
phonon_calculate
castep
ERROR: Spin-polarized LR calculations not yet supportedPBE
Current trace stack:
xc_calculate_1st_order
locpot_calculate_1st_order_phon
secondd_calculate_phonon_E2_var
secondd_minimise_phonon_E2
secondd_lr_phonon_perturbation
phonon_linear_response
phonon_dynamical_matrix
phonon_calculate_std_kpoints
phonon_calculate
castep
'-max_procs'
