Dear Bipul, In data 06 agosto 2009 alle ore 11:27:43, Bipul Rakshit <bipulrr at gmail.com> ha scritto: > 1. Do I have to simply run the vc-relax calculation and the results at > the end gives relaxed structure?
Yes > 2. Do after relaxation the final Pressure P= , I got very low? It depends on the threshold you've set. The default value is 0.5 Kbar > 3. I have run the vc-relax calculation (still running). During > calculation I find that although pressure reaches comparitively lower > value ~ -2.01 kbar, but the (3x3) stress tensor matrix, the off diagonal > although zero, but the on-diagonal elements do show 11.52 Kbar pressure > also............ Because you've set press=10.0 > So my question is, why I am not getting total pressure P and all the > on-diagonal element appreciable of some very low value? Because you've asked the code to find a configuration where pressure is 10.0 kbar, and that's what you will get! > What more option I have to use in input file for my point 3? I've noticed that you've set starting_magnetization=5.0 for two species, but the legal values are between -1 and 1 > Kindly guide me for the same. kindly read the manual (INPUT_PW.html) that you can find in the Doc/ directory! regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
