[SIESTA-L] Magnetic structure relaxation

this. Kind regards, Ivetta -- Slipukhina I.V. Institute for Solid State Physics and Chemistry Uzhgorod University, 54 Voloshyn St., 88000 Uzhgorod, UKRAINE tel/fax +38 (03122) 3-23-39 e-mail: [EMAIL PROTECTED]

Re: [SIESTA-L] HgTe

Dear Navaratnarajah Kuganathan, I would like to tell you that you can check the reliability of your results, comparing the results of calculations with different input parameters. As you know, good pseudopotentials should be smooth enough in the core region for all angular momentum channels,

Re: [SIESTA-L] band structure calculations

Dear Khairul Alam To obtain the band structure of a system you have to specify the points of high symmetry in BZ and the number of points (i.e., 20 as in the following example) along the corresponding directions of BZ in the k-space. For example: BandLinesScale ReciprocalLatticeVectors %blo

[SIESTA-L] Orbitals occupation

Dear SIESTA users, I would like to ask whether it is possible to calculate energies of intraceneter transitions between impurity levels, calculating differences between formation (or total) energies of the supercell with different occupation of defect orbitals of the impurity in a given charge st

[SIESTA-L] Problem during geometry optimization

Dear all, I sometimes meet a problem during geometry optimization. After several Broyden steps the programm stops, writing in the log file the following message: inver: INVERSION UNSUCCESFULL ERROR= nun I used to deal with the problem by decreasing the value of electron density mixing, whic

Re: [SIESTA-L] WriteBands not working

Pryvit, Oleksandr! Have you indicated the coordinates of k-points in your input file, using BandlinesScale (e.g. ReciprocalLatticeVectors) and %block BandLInes? Sincerely, Ivetta

Re: [SIESTA-L] NetCharge

Dear Riccardo Ruali, thank you very much for the answer! I'm glad that it is possible, because anyway, I need only structural properties of the system with charged defects. Thank you very much for your advise! Best regards, Ivetta

[SIESTA-L] NetCharge

Dear SIESTA users, could anybody give me an answer on my question (if anybody had had any experience before): is it possible to obtain converged result conductiong structural relaxations for the charged systems (NetCharge not eq. to 0) with non-cubic symmetry, using the SIESTA code? Thank yo

[SIESTA-L] Mulliken charge analysis

Dear SIESTA users, could anybody kindely shear with the information how to properly obtain Mulliken charges and Mulliken orbital populations using SIESTA code? How strong is the influense of PAO basis EnergyShift parameter value or the quality of constructed pseudopotential on Mulliken charges

[SIESTA-L] Treating charged defects

Dear SIESTA users, I'm trying to investigate influence of Ni substitutional impurity on electronic properties of strongly anisotropic semiconducting ferroelectric crystal SbSI with orthorhombic symmetry. In my investigations I substitute one Sb atom (which behaves in the host crystal like Sb 3+ i