[Wien] optimizing so on converged sp

[mansore ilkhani]

Dear WIEN group,
I did run optimize.job script for a magnetic case using runsp_lapw –i 300 –cc 0.00001 –in1new 1 and plotted an energy curve versus volume. Now I am going to gradually add –so flag to include spin-orbit coupling (SOC) to study the effect of SOC on the structural properties of my case. I would use my last converged results. However, it seems that I cannot simply add the –so flag to the above runsp_lapw command in the optimize.job. I cannot use my last result only by adding -so due to the fact that my current *.clmsum is corresponded to the last structure of the optimization. Thus if I only add –so and then run again the optimize.job, then the current *.clmsum of the last structure will be used by LAPW0 for the first structure of the optimization. Obviously this is not suitable, for the lattice parameter of the first structure is smaller than the lattice parameter of the last structure. Similarly the current *.in1 file is corresponded to the last structure. Therefore, the
 performed linearization energy for the case of last structure of the optimization will also be used for the first structure with most likely different linearization energy. Thus one does expect to encounter ghost band problem, as I do. In this case one prefers to run x dstart –up/dn and copy *.in1_orige to *.in1, which destroys our last converged results.     This problem will be more serious, because I would also gradually add –orb flag to include LDA+U interaction.
    I appreciate any comments from you.
  It woul not be a good idea to include both –so and –orb from scratch forgetting about all our obtained results without these two flags, would it be?

best regards,   M. Ilkhani.


       
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