ROT= rot#1,rot#2,rot#3...Each of the rot# is a string that generates a rotation about a specified axis of a specified amplitude. Four numbers are needed: three specify the angle, and one the magnitude of rotation.
ROT=z:pi/4,y:pi/3,z:pi/2generates a rotation matrix corresponding to the Euler angles alpha=pi/4, beta=pi/3 gamma=pi/2.
On execution, program will create a file eula.ctrl-file-ext , and will always attempt to read this file when started again. Thus, the Euler angles in the input file will be superseded by those in the eula.ctrl-file-ext if it exists.
NONCOL= t enables noncollinear magnetism SS= #1 #2 #3 #4 if present creates a spin spiral superimposed on the nocollinear spin alignments. #1 #2 and #3 set the wave number of the SS along the three reciprocal lattice directions. NB: there may be a bug in the program, so always use #1=0 and #2=0. You must rotate the lattice vectors to find the orientation dependence of the SS. #4 is the SS angle of rotation. Usually this parameter is zero. See below for how to set the orientation of the individual spins on different sites. SO= t turns on spin-orbit coupling. NB: turning on this option automatically causes lm and lmgf to use true spherical harmonics instead of the real ones. SDYN: sets parameters for spin dynamics. The 'dynamics' aspect is not working properly yet. But SDYN also sets up parameters for 'spin statics', in which you can relax spin orientations to their minimum-energy states. As will be clear from the description below, this can be a difficult and complicated process. You turn on the statics with the following token in category OPTIONS: SDYN: switch, sdmod, scale, 0,0,0,0 Setting 'switch' to a nonzero integer turns on the spin dynamics *'sdmod' tells the program what kind of statics or dynamics to do. Because this motion is very slow, in the statics case you can accelerate the convergence to the ground state with a mixing scheme (see 10s digit sdmod below) 'sdmod' = 0 does spin statics. The output Euler angles are computed by rotating each spin to zero out the off-diagonal part of the spin density matrix, i.e. the exchange-correlation field is rotated to the direction of the density matrix. 'sdmod' = 1 is also for spin statics. It uses the 'magnetic force' on the spins and relaxes the spins by following a steepest-descents like scheme. Note: for either sdmod=0 or sdmod=1, you can 'scale' the Euler angle shift, i.e. the (output Euler angles) - (input Euler angles) by factor 'scale' (third argument to SDYN above). If the interactive mode is on, you will be prompted for this factor. 'sdmod' = 2 is for spin dynamics.
The new spin angles are then mixed in a linear combination with the starting angles to form a guess for Euler angles for the next iteration. The 10s digit of sdmod controls this mixing. Because this motion is very slow, you can accelerate the convergence to the ground state with a mixing scheme, in which information about angles and their attendant forces (or off-diagonal parts of the spin density matrix) in prior iterations is combined to accelerate convergence to the equilibrium configuration.
10s digit sdmod=0 : The input and output Euler angles are included as extra parameters along with the moments P,Q, and all of the quantities are mixed together as part of the self-consistency procedure. 10s digit sdmod=1 : The input and output Euler angles are mixed independently of the mixing for P,Q. The mixing scheme is similar, but in this mode there is a second, independent mixing of the anglesIn the MIX category, add a line like
AMODE=A4,w=0,0,wa=1,fn=maThis is much the same as the usual mixing lines for charge, (see MIX in lmto.hmtl ) except that you use AMODE= instead of MODE= , with w=0,0,wa=1 to turn OFF mixing of charges and turn ON the mixing of angles, and a separate file is keep information (here file ma ) from prior iterations. To read the sigm file, you must add a token to category HAM.