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  • Second variational method: Magnetic Anisotropy Energy (MAE)
    Using the second variational method, we first calculate a ferromagnetic state within the collinear DFT, resulting in the SCF charge density Then, the one-shot diagonalization for the Hamiltonian including SOI is performed within the non-colliear DFT using the restart file storing the SCF charge density
  • Practical guide to OpenMX calculations - 東京大学
    due to a wall time, one can restart the geometry optimization using an input file 'System Name dat#' which is generated at every step for the restart calculation with the final structure See also the page 67 in the manual
  • OpenMX — ASE documentation - DTU
    The default setting used by the OpenMX interface is class ase calculators openmx OpenMX ( restart=None , ignore_bad_restart_file=<object object> , label=' openmx' , atoms=None , command=None , mpi=None , pbs=None , **kwargs ) [source]
  • CRAN: Package OpenMx
    OpenMx: Extended Structural Equation Modelling Create structural equation models that can be manipulated programmatically
  • OpenMX学习教程 - 知乎
    openmx使用数值的PAO作为基函数来展开单粒子KS波函数，PAO是由径向函数和实球谐函数的乘积构成，其中径向函数由数值定义，且在实空间存在截断半径。 从初始PAO出发，使用轨道优化方法,openmx得到优化的PAO，这就是openmx中使用的PAO。 实际计算中，任意位置的径向函数，通过对PAO的数值做插值得到。 PAO函数的文件名：H5 0-s2p1。 其中，H是元素，5 0代表截断半径，s2p1代表2个s轨道的径向函数和1个p轨道的径向函数被使用，因此一共是 (2*1+1*3=5)个基函数。 通常，PAO的收敛性随着截断半径和基函数的数目增加而提高，但是注意，这也带来计算量的增大。 不同元素，提高收敛性的方式不同，通常周期表右边元素，需增加基函数数目，而左边的元素，则需增大截断半径。
  • Restarting - openmx-square. org
    After finishing your first calculation or achieving the self consistency (SC), you may want to continue the calculation or to calculate density of states, band dispersion, molecular orbitals, and etc using the SC charge in order to save the computational time To do this, a keyword 'scf restart ' is available
  • GitHub - OpenMx OpenMx: Repository for the OpenMx Structural Equation . . .
    OpenMx is the next generation of the Mx structural equation modeling tool It is an R package activelly maintained and supported with the work of developers around the globe It is designed to allow the user the most freedom possible while specifying structural equation models, therefore providing minimal defaults
  • About OpenMX Implementation of OpenMX Tutorial of OpenMX - 東京大学
    • About OpenMX • Implementation of OpenMX • Tutorial of OpenMX Tutorial of OpenMX Taisuke Ozaki ISSP, Univ of Tokyo May, 2023 2000 Start of development 2003 Public release (GNU-GPL) 2003 Collaboration: AIST, NIMS, SNU KAIST, JAIST, Kanazawa Univ CAS, UAM NISSAN, Fujitsu Labs etc
  • RESTART - openmopac. net
    The restart file contains all the geometry data: current geometry, cycle number, gradient and Hessian information, if calculated, etc It does not contain information on the atoms, so the restart data set has to have a normal geometry just like a non-restart data set This is used only for supplying the atom-types and number of atoms
  • Users manual of OpenMX Ver. 3. 9
    Input file for the restart calculation Geometry optimization Steepest decent optimization; EF, BFGS, RF, and DIIS optimizations; Initial Hessian for the RF and EF optimizers; Constrained relaxation; Restart of geometry optimization Variable cell optimization General; Stress tensor; Constraint for cell vectors; Optimization of enthalpy





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