Dear Wien2k users,<br><br> I am running volume optimization for a spin polarized system. After getting charge convergence for the first structure (say for 10% more volume than the initial volume) when it was running for second structure after 9 cycles it was stopped showing lapw1 error. Then I remove the error file and click the vol. optimize option in w2web. It shows 3 options "save_lapw", "delete broyden files: and "run anyway". I chose the option "run anyway" and it shows the option for "x optimize" and "run optimize.job". I choose "run optimize.job" and after completing dstart it continues with SCF cycle. My question is:<br>
<br>1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure <b>keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?</b><br>
<br><br>Thank you in advance<br><br>regards,<br><br>Shamik Chakrabarti<br>Research Scholar<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>