Dear all wien developers and users, I intend to perform the AFM calculation for one of my selected system which has single Co atoms in unit cell. For this, I generated a supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure file, when I initiated the initialization, *warning appears with multiplicity not equal. * Then I initiated with the new structure (as asked by the software). The new structure is shown below:
P 4 RELA 14.348318 7.174159 23.597208 90.000000 90.000000 90.000000 -1 0.00000000 0.00000000 0.00000000 4 8 -1 0.50000000 0.00000000 0.00000000 -1 0.25000000 0.50000000 0.50000000 -1 0.75000000 0.50000000 0.50000000 Co1 NPT= 781 R0=0.00005000 RMT= 1.8900 Z: 27.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.00000000 0.00000000 0.35640000 8 8 -2 0.00000000 0.00000000 0.64360000 -2 0.50000000 0.00000000 0.35640000 -2 0.50000000 0.00000000 0.64360000 -2 0.25000000 0.50000000 0.85640000 -2 0.25000000 0.50000000 0.14360000 -2 0.75000000 0.50000000 0.85640000 -2 0.75000000 0.50000000 0.14360000 Sr2 NPT= 781 R0=0.00001000 RMT= 2.3100 Z: 38.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.00000000 0.50000000 0.00000000 8 8 -3 0.25000000 0.00000000 0.00000000 -3 0.50000000 0.50000000 0.00000000 -3 0.75000000 0.00000000 0.00000000 -3 0.25000000 0.00000000 0.50000000 -3 0.00000000 0.50000000 0.50000000 -3 0.75000000 0.00000000 0.50000000 -3 0.50000000 0.50000000 0.50000000 O 3 NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -4 0.00000000 0.00000000 0.15920000 8 8 -4 0.00000000 0.00000000 0.84080000 -4 0.50000000 0.00000000 0.15920000 -4 0.50000000 0.00000000 0.84080000 -4 0.25000000 0.50000000 0.65920000 -4 0.25000000 0.50000000 0.34080000 -4 0.75000000 0.50000000 0.65920000 -4 0.75000000 0.50000000 0.34080000 O 4 NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 ~ Now my question is, within this structure file, (i) How to flip the spins in *instgen_lapw* from the positions as there is only single Co atoms with 8 positions. (ii) How can we check the directions of provided spins in xcrysden* *By the way, I also tried to run without allowing the new structure file. Then it gives an error when I run dstart. The error are Rotdef not defined. Pls help me to solve this issue. Thanks in advance M. P. Ghimire NIMS -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/a0ff6d78/attachment.htm>