[SIESTA-L] Macroave

Dear all, I want to use the Macroave package for nonorhorhombic unit cells. As you may know the version distributed with siesta only supports orthorhombic cells. Does anyone know how should I adapt the code for nonorthorhombic cells? Has anyone done this before? Bests, Mohammad,

Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

The first steps to try are: 1) Use your 0.8 V output as starting point for your 1.2 V calculation 2) Lower your mixing parameters If none of those help, try a smaller step, say going from 0.8 V to 1.0 V, and then from 1.0 V to 1.2 V 2018-05-21 8:56 GMT-03:00 Bibhas Manna

Re: [SIESTA-L] problem in SCF convergence in transiesta run at higher bias points

There is nothing but trial and error for high bias calculations (and in particular any transiesta calculation). It isn't given that it will converge at all bias'. Play with convergence parameters as usual. 2018-05-21 13:56 GMT+02:00 Bibhas Manna : > Dear Siesta users, > >

Re: [SIESTA-L] optimisation monoclinic to orthorhombic

I tried increasing k-points to 4,6, and 8, but the results is similar, monoclinic structure changed to orthorhombic one. I will try to look into pseudopotential for oxygen. Thanks, Tao On 2018-05-17 10:23, T. Liu wrote: Dear all, I made a test on CuO (monoclinic beta = 99 expt.), it

[SIESTA-L] Macroave for nonorthorhombic supercells

Dear all, I have done all my heavy and time-consuming SIESTA calculations using big hexagonal supercells and now I want to calculate the workfunctions of my systems using SIESTA. My systems consist of the adsorption of different molecules on graphene surface. Reading the MACROAVE documentation,

Re: [SIESTA-L] transport for 2D materials

2018-05-21 2:25 GMT+02:00 Zara Nosh : > Dear Nick, > > Thank you very much for your response. > > So how should we study the transport properties of the pristine system > under bias? > It is an unphysical system if you are studying a pristine system with applied bias. For