[SIESTA-L] phonon

Please tell me that how to calculate the spin-orbit interaction. Mynet Email kullanıyor musunuz?Şimdi 5 GB’lik kapasite sunuyor

Re: [SIESTA-L] how to increase accuracy of bulk modulus calculations?

Do you have a cubic cell? Don't do VariableCell then, it destroys symmetry. (check the forces on atoms to be 0) If you know the exact symmetry of the cell (relative positions of atoms in the cell) then adjust only lattice constant. Then the effect of pressure in all direction will change the la

[SIESTA-L] how to increase accuracy of bulk modulus calculations?

Dear siesters, I'm trying to calculate bulk modulus and cannot get reasonable results. I start from some unrelaxed cubic structure and run VariableCell optimization. I obtain some relaxed structure with reasonable lattice constant. Then I repeat the same calculations but set nonzero value of MD.Ta

[SIESTA-L] programe for LO-TO splitting

hello siesta user, i have some calculations on lo-to splitting. In the manual the version for lo-to splitting is not with vibra in siesta so how can i get this package. also i mail to Tom Archer, but no responce... plz guide me

Re: [SIESTA-L] LDOS problems

Hi Kun Tao, Maybe your confusion comes from the term "density" which means "density by unit of energy" in one case (DOS), and "density by unit of volume" in the other one (LDOS). Indeed, the DOS is the density of state by unit of energy. In this case, you dont have any integration along the e

Re: [SIESTA-L] restarting the calculations

For example, if you're doing a long relaxation, then put the following in your input file: MD.UseSaveCG MD.UseSaveXV DM.UseSaveDM DM.MixSCF1 2007/2/28, Riccardo Rurali <[EMAIL PROTECTED]>: Dear Bipul, > if the cal. stops without finishing, so is it possible to restart the > cal. from where i

[SIESTA-L] LDOS problems

Dear Siesta user, Could you tell me the physical meaning of the Local Density Of State? What is the difference between the LDOS and DOS? When we want to get the LDOS , we also integrate it between two given energies (similar to that of the DOS). And what can we get for the LDOS? Thank you in adva

[SIESTA-L] patch files

hello siesta user, can you tell me where in siesta-2.0.1, i find the patch files for siesta-2.0 In siesta website it is written that patch files for siesta2.0 is in siesta2.0.1. And one more thing is this new version is ready to use in parallel (mpi) thanks