This patch of VASP allows one to apply the Occupation Matrix Control (OMC) procedure for DFT calculations performed with an additional Hubbard-like term (DFT+U). The reading of the following papers is recommended: DFT+U: V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991) OMC1 : B. Dorado, B. Amadon, M. Freyss, and M. Bertolus, Phys. Rev. B 79, 235125 (2009) OMC2 : J. P. Allen and G. W. Watson, Phys. Chem. Chem. Phys. 16, 21016 (2014) Occupation matrices can be set for std/gam or ncl compilations, for different electronic subshells, for different durations, and for each image of a NEB calculation. When using executables compiled from these sources, the MATCAR file (explained in details below) is mandatory, although it can be a single line with a 0. In the case of NEB calculations, a MATCAR file is required in each image directory. Examples of MATCARs are provided at the end of this file. ####### Installation ####### To apply the patch, move the patch file in the directory CONTAINING the /src directory, then input: patch -p0 < vasp_6.2.1_OMC.patch You can easily verify that the installation worked properly by making sure a new source called "matcar_reader.F" exists in the /src directory. No other modification is necessary. You can then compile VASP. ####### MATCAR usage ####### The matrix file is called MATCAR. In the case of std or gam calculations, it is presented as follows (if the target subshell for the atom 1 is the f one): {NIMPOSEDTYPES} {SUBSHELLS} {MAXSTEPS} ### ignored line, beginning atom 1 spin component 1: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) ### ignored line, beginning atom 1 spin component 2: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) ### ignored line, beginning atom 2 spin component 1: ............................................................. With: NIMPOSEDTYPES: The number of atom types with imposed matrices. When computing matrices for an atom {IATOM}, VASP will check whether [TYPE(IATOM) <= NIMPOSEDTYPES] is true. If yes, the matrix corresponding to {IATOM} is applied. This implies that atoms for which you want to impose the matrices must be the first {NIMPOSEDTYPES} types. If you do not want to impose any matrix but still use an executable compiled from these sources, you can set the first line to 0. The rest of the file will be ignored, so there is no need to provide a full MATCAR in the right format. SUBSHELLS: The letter corresponding to the subshell for which you want to impose an occupation matrix. You must provide {NIMPOSEDTYPES} subshell symbols, e.g. if you want to impose matrices for the first two types of atoms, one for the f subshell and the other for the d subshell, the first two lines of the MATCAR would be (mind the spacing): 2 f d MAXSTEPS: This number sets when matrices are imposed. There are several choices: 0 : no matrices are set, but the file is still read, so you will need to provide a full MATCAR in the right format. Setting {NIMPOSEDTYPES} to 0 instead is recommended in this case. Positive value: matrices from MATCAR will be imposed during the {MAXSTEPS} first electronic steps of the very first ionic step. This is the standard use. Negative value: idem, but in addition the matrices will not be updated during the {MAXSTEPS} first electronic steps of all ionic steps. This can help convergence in some cases. -999 : matrices from MATCAR are imposed at all times. This greatly helps converging forces. Then, the matrices are provided (mind the spacing and the ignored lines between atoms and spin components !). Their shape depends on the compilation (std/gam or ncl) and on the targetted electronic subshells. std/gam: 2 REAL spin components (up-up, down-down), s: 1x1 matrix p: 3x3 matrix d: 5x5 matrix f: 7x7 matrix (format provided above) ncl: 4 COMPLEX spin components (up-up, down-up, up-down, down-down), s: 1x2 matrix p: 3x6 matrix d: 5x10 matrix f: 7x14 matrix (format provided below) The order of the spin components values is related to the orientation of the MAGMOM, i.e. for two atoms with opposite MAGMOMs in the std/gam cases the two spin blocks will be switched. For ncl calculations, the imaginay part is separated from the real part, e.g. (if the targetted subshell for the atom 1 is the f one): {NIMPOSEDTYPES} {SUBSHELLS} {MAXSTEPS} ### ignored line, beginning atom 1 spin component 1: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Im(1,1) Im(1,2) Im(1,3) Im(1,4) Im(1,5) Im(1,6) Im(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Im(2,1) Im(2,2) Im(2,3) Im(2,4) Im(2,5) Im(2,6) Im(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Im(3,1) Im(3,2) Im(3,3) Im(3,4) Im(3,5) Im(3,6) Im(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Im(4,1) Im(4,2) Im(4,3) Im(4,4) Im(4,5) Im(4,6) Im(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Im(5,1) Im(5,2) Im(5,3) Im(5,4) Im(5,5) Im(5,6) Im(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Im(6,1) Im(6,2) Im(6,3) Im(6,4) Im(6,5) Im(6,6) Im(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) Im(7,1) Im(7,2) Im(7,3) Im(7,4) Im(7,5) Im(7,6) Im(7,7) ### ignored line, beginning atom 1 spin component 2: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Im(1,1) Im(1,2) Im(1,3) Im(1,4) Im(1,5) Im(1,6) Im(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Im(2,1) Im(2,2) Im(2,3) Im(2,4) Im(2,5) Im(2,6) Im(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Im(3,1) Im(3,2) Im(3,3) Im(3,4) Im(3,5) Im(3,6) Im(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Im(4,1) Im(4,2) Im(4,3) Im(4,4) Im(4,5) Im(4,6) Im(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Im(5,1) Im(5,2) Im(5,3) Im(5,4) Im(5,5) Im(5,6) Im(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Im(6,1) Im(6,2) Im(6,3) Im(6,4) Im(6,5) Im(6,6) Im(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) Im(7,1) Im(7,2) Im(7,3) Im(7,4) Im(7,5) Im(7,6) Im(7,7) ### ignored line, beginning atom 1 spin component 3: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Im(1,1) Im(1,2) Im(1,3) Im(1,4) Im(1,5) Im(1,6) Im(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Im(2,1) Im(2,2) Im(2,3) Im(2,4) Im(2,5) Im(2,6) Im(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Im(3,1) Im(3,2) Im(3,3) Im(3,4) Im(3,5) Im(3,6) Im(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Im(4,1) Im(4,2) Im(4,3) Im(4,4) Im(4,5) Im(4,6) Im(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Im(5,1) Im(5,2) Im(5,3) Im(5,4) Im(5,5) Im(5,6) Im(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Im(6,1) Im(6,2) Im(6,3) Im(6,4) Im(6,5) Im(6,6) Im(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) Im(7,1) Im(7,2) Im(7,3) Im(7,4) Im(7,5) Im(7,6) Im(7,7) ### ignored line, beginning atom 1 spin component 4: Re(1,1) Re(1,2) Re(1,3) Re(1,4) Re(1,5) Re(1,6) Re(1,7) Im(1,1) Im(1,2) Im(1,3) Im(1,4) Im(1,5) Im(1,6) Im(1,7) Re(2,1) Re(2,2) Re(2,3) Re(2,4) Re(2,5) Re(2,6) Re(2,7) Im(2,1) Im(2,2) Im(2,3) Im(2,4) Im(2,5) Im(2,6) Im(2,7) Re(3,1) Re(3,2) Re(3,3) Re(3,4) Re(3,5) Re(3,6) Re(3,7) Im(3,1) Im(3,2) Im(3,3) Im(3,4) Im(3,5) Im(3,6) Im(3,7) Re(4,1) Re(4,2) Re(4,3) Re(4,4) Re(4,5) Re(4,6) Re(4,7) Im(4,1) Im(4,2) Im(4,3) Im(4,4) Im(4,5) Im(4,6) Im(4,7) Re(5,1) Re(5,2) Re(5,3) Re(5,4) Re(5,5) Re(5,6) Re(5,7) Im(5,1) Im(5,2) Im(5,3) Im(5,4) Im(5,5) Im(5,6) Im(5,7) Re(6,1) Re(6,2) Re(6,3) Re(6,4) Re(6,5) Re(6,6) Re(6,7) Im(6,1) Im(6,2) Im(6,3) Im(6,4) Im(6,5) Im(6,6) Im(6,7) Re(7,1) Re(7,2) Re(7,3) Re(7,4) Re(7,5) Re(7,6) Re(7,7) Im(7,1) Im(7,2) Im(7,3) Im(7,4) Im(7,5) Im(7,6) Im(7,7) ### ignored line, beginning atom 2 spin component 1: ............................................................................................................................ ###### MATCAR EXAMPLES ###### Below are MATCAR files for: (1) std/gam, 3 U 1 Cr 8 O, imposing matrices for U and Cr during the first 15 electronic steps of the calculation (2) ncl, 3 U 1 Cr 8 O, imposing matrices for all atoms and not updating them for the 20 first electronic steps of all ionic steps (3) std/gam, 4 U 8 O, imposing matrices for U during all the simulation (4) whatever, whatever, not imposing anything (1) std/gam, 3 U 1 Cr 8 O, imposing matrices for U and Cr during the first 15 electronic steps of the calculation 2 f d 15 # ignored line, atom 1, U up: 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 # ignored line, atom 2, U up: 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 # ignored line, atom 3, U down: 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 # ignored line, atom 4, Cr down : 0.1087 -0.0850 0.0003 0.0140 0.0007 -0.0850 0.1561 0.0000 -0.0020 0.0120 0.0003 0.0000 0.0556 0.0037 0.0049 0.0140 -0.0020 0.0037 0.1534 0.0783 0.0007 0.0120 0.0049 0.0783 0.1012 0.7459 0.2994 -0.0007 -0.0611 0.0025 0.2994 0.5690 -0.0013 -0.0032 -0.0645 -0.0007 -0.0013 0.9771 -0.0169 -0.0111 -0.0611 -0.0032 -0.0169 0.5503 -0.2994 0.0025 -0.0645 -0.0111 -0.2994 0.7555 (2) ncl, 3 U 1 Cr 8 O, imposing matrices for all atoms and not updating them for the 20 first electronic steps of all ionic steps 3 f d p -20 # ignored line, atom 1, U: 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # ignored line, atom 2, U: 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # ignored line, atom 3, U: 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # ignored line, atom 4, Cr: 0.3670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3670 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.1468 0.1468 0.0000 0.0000 0.0000 0.0000 -0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 -0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 -0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 -0.1468 0.0000 0.0000 0.0000 0.0000 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 -0.1468 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 # ignored line, atom 5, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 6, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 7, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 8, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 9, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 10, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 11, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 # ignored line, atom 12, O: 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4885 0.0000 0.0000 0.0000 (3) std/gam, 4 U 8 O, imposing matrices for U during all the simulation 1 f -999 # ignored line, atom 1, U up: 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 # ignored line, atom 2, U up: 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 # ignored line, atom 3, U down: 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 # ignored line, atom 4, U down: 0.0317 0.0002 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0002 0.1148 -0.0002 -0.0000 -0.0002 -0.0000 -0.0001 0.0028 -0.0002 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0327 -0.0004 0.0029 0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0288 0.0003 -0.0048 0.0000 -0.0000 0.0000 0.0029 0.0003 0.0248 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0048 -0.0001 0.0334 0.6565 -0.0003 0.4588 -0.0064 -0.0003 -0.0045 -0.0004 -0.0003 0.1490 -0.0006 0.0000 -0.0004 -0.0000 -0.0002 0.4588 -0.0006 0.3713 -0.0001 0.0002 -0.0066 -0.0004 -0.0064 0.0000 -0.0001 0.6762 0.0577 -0.4485 -0.0157 -0.0003 -0.0004 0.0002 0.0577 0.0343 -0.0410 -0.0069 -0.0045 -0.0000 -0.0066 -0.4485 -0.0410 0.3482 0.0112 -0.0004 -0.0002 -0.0004 -0.0157 -0.0069 0.0112 0.0361 (4) whatever, whatever, not imposing anything 0