Dear All I have a doubt that during calculation of DOS and PDOS of any system do we have to specify the Emax and Emin. Like in VASAP we don't have to specify the range of Emax and Emin. If it is required how to fix it? What are points we have to consider?
Second thing The band structure calculation. We have to do it stepwise like the first optimization then DOS then PDOS and then band structure calculation. Or After optimization, we can directly calculate the band structure? With Regards *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
