We have implemented the calculation of xray absorption spectra for left and right circularly polarized light into the wien2k code. Wien2k software package an augmented plane wave plus local orbital program for calculating crystal. Firstprinciples calculation of xray dichroic spectra. In exciting, the magnetic properties are obtained in a secondvariational scheme. The script determines the number of occupied bands m, cell geometry, the ionic charges and their relative. A detailed tutorial walking you through the process of performing spin polarized calculations for magnetic systems and thus get the value of the magnetic moment per atom. In the course of our calculations we found it necessary to perform many more iterations than were initially thought to be required in order to obtain reasonably converged. We performed a systematic ab i nitio calculation on nd 2 fe 14 b usi ng spin polarized. Wien2k national nanotechnology infrastructure network.
Spin polarised magnetic moment calculation using quantum. The script is invoked in the case directory after completing the standard wien2k selfconsistency field cycle. How can we made spin polarized calculations using mbj. In our work, all calculations are performed firstly within the bare spin polarized scheme. The only input parameter required is the kmesh for berry phase integration. Wien2k the program package wien2k allows to perform electronic structure calculations of solids using density functional theory dft. The electronic, magnetic and optical properties are performed using the local spin density approximation lsda. Spinpolarized calculations of electronic structures in. First principles calculations of electronic structure and. Spin polarized first principles calculations on electronic. One can modify its functionality with several switches, modifying file definitions in case of spin polarized or complex calculations or tailoring special behaviour. Eigenfunctions obtained in this way are not the final solutions, but being close to them, they are used as a basis set for expanding the final.
The use of spin polarized calculations is illustrated for fcc ni section 10. Results obtained by spin polarized calculations using wien2k code. Wien2k is a robust code for electronic structure calculations. A systematic investigation on structural, electronic, magnetic and optical properties of zn 1. Band structure calculation with tbmbj using wien2k. Tunable correlated states and spinpolarized phases in. As in non spin polarized calculation i can produce aeccar files and i would like to use them to compute bader charges. Optical properties with wien2k pennsylvania state university.
The electronic, magnetic and optical properties are performed using the local spin density approximation lsda coupled with. Performing a spin polarized calculation for a single oxygen atom in a cubic box to get the correct magnetic moment of the atom. This seems to be a consequence of the spin polarized. The calculations are performed by the developed fullpotential augmented plane wave plus. Wien2k consists of many independent fortran90 programs, which are linked together via cshell scripts.
Spinpolarized calculations for bcc crystals exciting. Metal phys, 14, l129, 1984 originally implemented into the augmented spherical wave asw. Electronic structure calculations of solids using the wien2k package for material sciences article in computer physics communications 1471. Wien2k an augmented plane wave plus local orbitals program for calculating crystal properties users guide, september 18, 2008 peter blaha karlheinz schwarz. In a spin polarized calculation the file structure and the sequence of programs is different from the non spin polarized case see 4. In this work, we aim to examine the spin polarized electronic band structures, the local densities of states as well as the magnetism of zn 1. Madsen dieter kvasnicka joachim luitz robert laskowski fabien tran laurence d. Do not use such small values for final results and publications without convergence checks. It contains all bug fixes and patches as listed at the github page of gavin abo. In this package, spin density functional theory is applied in an allelectron scheme that allows to describe both.
A technique for relativistic spin polarised calculations article pdf available in journal of physics c solid state physics 1016. There are no new features as compared to version 19. B, for comparison, wien2k calculations give a corresponding value of 2. Please note, that often calculational parameters are set to minimal cputime instead of fully converged calculations. Ef is calculated where each eigenvalue is temperature broadened using a fermi function with a broadening parameter of eval ry. In our example, the resulting value of the total spin orbital moment of bcc fe should be close to 2. For the purpose of this tutorial, we will refer to a qsgw calculation on ferromagnetic nickel. Spin polarized with certain magnetic order non periodic cluster, individual mos periodic. Your qsgw calculation is supposed to be spin polarized even for nonmagnetic materials. Generate the structure with the following data we can use a large sphere as you will see from the output of nn. I would like to know if bader is able to deal with spin polarized chgcar output. The fixes concern mainly incompatibilities with gfortran and old csh versions. Create a new session and its corresponding directory.
The response of these correlated states to magnetic fields suggests evidence of spin polarized ground states, in stark contrast to magicangle twisted bilayer graphene. Wien2k an augmented plane wave plus local orbitals program for calculating crystal properties users guide, wien2k 11. Wien2k an augmented plane wave plus local orbitals program for calculating crystal properties users guide, wien2k 19. The calculated density of states for the up and down states of ferromagnetic bcc fe obtained from the calculation is shown in the following plot. In the following you find some suggestions for exercises, which teach you various tasks one may perform with wien2k. This means that at each iteration of the selfconsistency, the nonmagnetic equations are solved firstvariational scheme. Using spin polarized band structure calculations the magnetic properties of ferro, antiferro and ferrimagnetic materials are studied by the linearized augmented plane wave lapw method. The meaning of the attribute nempty will be clear later when we initialize spin polarized calculations. Pdf a technique for relativistic spinpolarised calculations. Vasp spin polarized calculation ut theoretical chemistry.
236 316 300 531 909 260 559 452 216 1172 874 423 185 1253 372 667 223 1145 70 1245 1513 336 1492 225 1410 1255 1154 1052 180 410 1291 459 1228 241 1076 803 310 402 640 479 137