In principle, yes... But take care: if you work over a large interval of pressures with a fixed-basis code like Siesta, the quality of basis is not equally good everywhere, so that you might be pretty off either on the low-pressure end or on the high-pressure end, depending on how/where you basis has been optimized. A test on a smaller representative system against a planewave code might be useful, to estimate the error...
Best regards Andrei Postnikov > Of course. Assuming your start denisity is not to faw away from a real > system, you can use variable cell optimization, and increase the target > pressure. If you have 2 values for the pressure, you could could estimate > by linear extrapolation the final pressure which corresponds to the target > density. > > Best regards > Michael >> hello!! >> >> i have a long polymer chain of about 420 atoms .. >> can i compress it to target density of 1.35gm/cm3 using SIESTA?? >> As i have seen in a paper in which people take a long chain of polymer >> and >> wrap around cluster and then compress the system to target(bulk density) >> using GROMACS. >> >> Can it be possible with SIESTA? if yes then please tell me how? >> >> thanks .. >> > > > -- > Michael Schuch > FB. Physik / AG. Statistische Physik > Barbarastrasse 7 > 49069 Osnabrück > >
