[SIESTA-L] Re : [SIESTA-L] Pressure in sieata

Hi Bupul, That means that your cell is under pressure !! So you should, if its necessary (that depends on the problem you are dealing with !!), to perform variable cell calculation, Where you can choose the target pressure !! (enough small) Cheers, Imad - Message d'origine De :

Re: [SIESTA-L] Pressure in sieata

Hello Bipul if you calculate some bulk material, (i dont know what sms means), the unit cell seems to be to small, so you get an pressure outwards. Try to increase your unit cell or use DM.VariableCell T Marcel Mohr

[SIESTA-L] Pressure in sieata

hello Siesta user, I am doing calculation on SmS. When the siesta run completes, then in the output file sms.out, it is written that Pressure (total) = 0.538804 kBar , at the end of the file Does it means that we are doing calculation not at zero pressure but at this pressure??

Re: [SIESTA-L] Wavefunction plot?!

Hello Simon. I am looking for the simplest way to plot the wavefunction obtained by a siesta calculation. Is there some program which allows to plot the wavefunction at a selected k-point? Yes, there is. It is called Denchar, it's distributed with Siesta and it's located in the Util direc

[SIESTA-L] Wavefunction plot?!

Dear Siesta Users, I am looking for the simplest way to plot the wavefunction obtained by a siesta calculation. Is there some program which allows to plot the wavefunction at a selected k-point? Thanks a lot for any suggestion, best regards, Simon M.-M. Dubois PhD Student University of Louva