Dear Prof. Blaha and wien2k users, I am doing phonon calculation for the given example in the manual "AlNi" I have used supercell 2x2x2 and displacement of atom 0.03 Angstrom by default. It is taking the displacement of the atoms 8 and 9 in the "AlNi.d45" as
0.005186 0.000000 0.000000 Al 8 0.005186 0.000000 0.000000 Ni 9 And see the forces bellow for the atom 8th Al and 9th Ni. It is giving huge forces in all direction particularly Fx. And force constant plot gives negative values.Here is my AlNi.dat file please see it. ---------------------------------------------------------------------------- ! Phonon-file by phonon2wien2k from AlNi.d45 ! :RKM : MATRIX SIZE 1365LOs: 152 RKM= 6.97 WEIGHT= 1.00 PGR: ! :KPT : NUMBER OF K-POINTS: 112 5.784714 0.000000 0.000000 0.000000 5.784714 0.000000 0.000000 0.000000 5.784714 0.2500000 0.2500000 0.2500000 0.0051860 0.0000000 0.0000000 1 A 0.7500000 0.7500000 0.7500000 0.2400 -0.0070 0.0020 2 A 0.2500000 0.7500000 0.7500000 0.1280 -0.0560 -0.0420 3 A 0.7500000 0.2500000 0.7500000 -0.2400 0.0090 -0.0380 4 A 0.2500000 0.2500000 0.7500000 0.4160 0.0570 -0.0070 5 A 0.7500000 0.7500000 0.2500000 -0.2440 -0.0490 0.0000 6 A 0.2500000 0.7500000 0.2500000 0.4230 -0.0170 0.0480 7 A 0.7500000 0.2500000 0.2500000 1.7240 0.0420 0.0300 8 A 0.2500000 0.2500000 0.2500000 -8.2650 0.0130 0.0050 9 N 0.0000000 0.0000000 0.0000000 0.7010 0.3900 0.3880 10 N 0.5000000 0.0000000 0.0000000 0.7680 -0.5280 -0.5150 11 N 0.0000000 0.5000000 0.0000000 0.7000 -0.3810 0.3810 12 N 0.5000000 0.5000000 0.0000000 0.7610 0.5210 -0.5240 13 N 0.0000000 0.0000000 0.5000000 0.7000 0.3790 -0.3840 14 N 0.5000000 0.0000000 0.5000000 0.7590 -0.5280 0.5120 15 N 0.0000000 0.5000000 0.5000000 0.7110 -0.3790 -0.3790 16 N 0.5000000 0.5000000 0.5000000 0.7290 0.5260 0.5230 0.0000000 0.0000000 0.0000000 0.0051860 0.0000000 0.0000000 1 A 0.7500000 0.7500000 0.7500000 0.7300 0.4470 0.4620 2 A 0.2500000 0.7500000 0.7500000 0.7300 -0.6140 -0.5990 3 A 0.7500000 0.2500000 0.7500000 0.7390 -0.4440 0.4630 4 A 0.2500000 0.2500000 0.7500000 0.7140 0.6120 -0.5980 5 A 0.7500000 0.7500000 0.2500000 0.7390 0.4520 -0.4590 6 A 0.2500000 0.7500000 0.2500000 0.7160 -0.6110 0.5960 7 A 0.7500000 0.2500000 0.2500000 0.7520 -0.4480 -0.4620 8 A 0.2500000 0.2500000 0.2500000 0.6970 0.6090 0.5990 9 N 0.0000000 0.0000000 0.0000000 -5.6470 -0.0200 -0.0170 10 N 0.5000000 0.0000000 0.0000000 -0.2730 0.0150 0.0150 11 N 0.0000000 0.5000000 0.0000000 -0.0710 0.0210 0.0390 12 N 0.5000000 0.5000000 0.0000000 0.4970 -0.0240 -0.0400 13 N 0.0000000 0.0000000 0.5000000 -0.0650 0.0400 0.0200 14 N 0.5000000 0.0000000 0.5000000 0.4970 -0.0410 -0.0260 15 N 0.0000000 0.5000000 0.5000000 -0.7700 -0.0340 -0.0330 16 N 0.5000000 0.5000000 0.5000000 -0.0010 0.0420 0.0400 ---------------------------------------------------------------------------- What should I do to resolve it?Please help me in this regard.Any help will be very helpfull for me. reds, Uday Research scholar Dept.of Physics IIT Kanpur India