In the positions of your struct file there are some "rounding errors":
You should be able to find this from the error messages: > 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 > 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792 So look for these positions: > ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914 > MULT= 4 ISPLIT= 8 > ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 <-- > ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557915 <-- > ATOM 1: X=0.87456984 Y=0.72150704 Z=0.34557914 obviously, this should be always 14 (or 15), but not mixed. The same occurs for atoms 25 and 26 ! Am 26.08.2015 um 21:45 schrieb Marzieh Gh:
Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792 I am sending below struct file KTiOPO4 P LATTICE,NONEQUIV. ATOMS 32 MODE OF CALC=RELA unit= 24.227999 12.104079 40.036510 90.000000 90.000000 90.000000 ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914 MULT= 4 ISPLIT= 8 ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557915 ATOM 1: X=0.87456984 Y=0.72150704 Z=0.34557914 K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.37456984 Y=0.77849296 Z=0.84557914 MULT= 4 ISPLIT= 8 ATOM 2: X=0.62543016 Y=0.22150704 Z=0.59557914 ATOM 2: X=0.12543016 Y=0.27849296 Z=0.59557914 ATOM 2: X=0.87456984 Y=0.72150704 Z=0.84557914 K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 3: X=0.10740525 Y=0.69964140 Z=0.46784899 MULT= 4 ISPLIT= 8 ATOM 3: X=0.89259475 Y=0.30035860 Z=0.21784899 ATOM 3: X=0.39259475 Y=0.19964140 Z=0.21784899 ATOM 3: X=0.60740525 Y=0.80035860 Z=0.46784899 K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.10740525 Y=0.69964140 Z=0.96784899 MULT= 4 ISPLIT= 8 ATOM 4: X=0.89259475 Y=0.30035860 Z=0.71784899 ATOM 4: X=0.39259475 Y=0.19964140 Z=0.71784899 ATOM 4: X=0.60740525 Y=0.80035860 Z=0.96784899 K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 5: X=0.37233822 Y=0.49984259 Z=0.49653750 MULT= 4 ISPLIT= 8 ATOM 5: X=0.62766178 Y=0.50015741 Z=0.24653750 ATOM 5: X=0.12766178 Y=0.99984259 Z=0.24653750 ATOM 5: X=0.87233822 Y=0.00015741 Z=0.49653750 Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 6: X=0.37233822 Y=0.49984259 Z=0.99653750 MULT= 4 ISPLIT= 8 ATOM 6: X=0.62766178 Y=0.50015741 Z=0.74653750 ATOM 6: X=0.12766178 Y=0.99984259 Z=0.74653750 ATOM 6: X=0.87233822 Y=0.00015741 Z=0.99653750 Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 7: X=0.24531983 Y=0.26102214 Z=0.37185853 MULT= 4 ISPLIT= 8 ATOM 7: X=0.75468017 Y=0.73897786 Z=0.12185853 ATOM 7: X=0.25468017 Y=0.76102214 Z=0.12185853 ATOM 7: X=0.74531983 Y=0.23897786 Z=0.37185853 Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 8: X=0.24531983 Y=0.26102214 Z=0.87185853 MULT= 4 ISPLIT= 8 ATOM 8: X=0.75468017 Y=0.73897786 Z=0.62185853 ATOM 8: X=0.25468017 Y=0.76102214 Z=0.62185853 ATOM 8: X=0.74531983 Y=0.23897786 Z=0.87185853 Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 9: X=0.49788715 Y=0.33817340 Z=0.36886174 MULT= 4 ISPLIT= 8 ATOM 9: X=0.50211285 Y=0.66182660 Z=0.11886174 ATOM 9: X=0.00211285 Y=0.83817340 Z=0.11886174 ATOM 9: X=0.99788715 Y=0.16182660 Z=0.36886174 P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 10: X=0.49788715 Y=0.33817340 Z=0.86886174 MULT= 4 ISPLIT= 8 ATOM 10: X=0.50211285 Y=0.66182660 Z=0.61886174 ATOM 10: X=0.00211285 Y=0.83817340 Z=0.61886174 ATOM 10: X=0.99788715 Y=0.16182660 Z=0.86886174 P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 11: X=0.18053339 Y=0.50346438 Z=0.24357305 MULT= 4 ISPLIT= 8 ATOM 11: X=0.81946661 Y=0.49653562 Z=0.49357305 ATOM 11: X=0.31946661 Y=0.00346438 Z=0.49357305 ATOM 11: X=0.68053339 Y=0.99653562 Z=0.24357305 P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 12: X=0.18053339 Y=0.50346438 Z=0.74357305 MULT= 4 ISPLIT= 8 ATOM 12: X=0.81946661 Y=0.49653562 Z=0.99357305 ATOM 12: X=0.31946661 Y=0.00346438 Z=0.99357305 ATOM 12: X=0.68053339 Y=0.99653562 Z=0.74357305 P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 13: X=0.22290155 Y=0.96366408 Z=0.17931199 MULT= 4 ISPLIT= 8 ATOM 13: X=0.77709845 Y=0.03633592 Z=0.42931199 ATOM 13: X=0.27709845 Y=0.46366408 Z=0.42931199 ATOM 13: X=0.72290155 Y=0.53633592 Z=0.17931199 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 14: X=0.22290155 Y=0.96366408 Z=0.67931199 MULT= 4 ISPLIT= 8 ATOM 14: X=0.77709845 Y=0.03633592 Z=0.92931199 ATOM 14: X=0.27709845 Y=0.46366408 Z=0.92931199 ATOM 14: X=0.72290155 Y=0.53633592 Z=0.67931199 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 15: X=0.22277767 Y=0.04896465 Z=0.30594030 MULT= 4 ISPLIT= 8 ATOM 15: X=0.77722233 Y=0.95103535 Z=0.05594030 ATOM 15: X=0.27722233 Y=0.54896465 Z=0.05594030 ATOM 15: X=0.72277767 Y=0.45103535 Z=0.30594030 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 16: X=0.22277767 Y=0.04896465 Z=0.80594030 MULT= 4 ISPLIT= 8 ATOM 16: X=0.77722233 Y=0.95103535 Z=0.55594030 ATOM 16: X=0.27722233 Y=0.54896465 Z=0.55594030 ATOM 16: X=0.72277767 Y=0.45103535 Z=0.80594030 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 17: X=0.48640247 Y=0.48967587 Z=0.42481296 MULT= 4 ISPLIT= 8 ATOM 17: X=0.51359753 Y=0.51032413 Z=0.17481296 ATOM 17: X=0.01359753 Y=0.98967587 Z=0.17481296 ATOM 17: X=0.98640247 Y=0.01032413 Z=0.42481296 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 18: X=0.48640247 Y=0.48967587 Z=0.92481296 MULT= 4 ISPLIT= 8 ATOM 18: X=0.51359753 Y=0.51032413 Z=0.67481296 ATOM 18: X=0.01359753 Y=0.98967587 Z=0.67481296 ATOM 18: X=0.98640247 Y=0.01032413 Z=0.92481296 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 19: X=0.50880269 Y=0.46749561 Z=0.30703882 MULT= 4 ISPLIT= 8 ATOM 19: X=0.49119731 Y=0.53250439 Z=0.05703882 ATOM 19: X=0.99119731 Y=0.96749561 Z=0.05703882 ATOM 19: X=0.00880269 Y=0.03250439 Z=0.30703882 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 20: X=0.50880269 Y=0.46749561 Z=0.80703882 MULT= 4 ISPLIT= 8 ATOM 20: X=0.49119731 Y=0.53250439 Z=0.55703882 ATOM 20: X=0.99119731 Y=0.96749561 Z=0.55703882 ATOM 20: X=0.00880269 Y=0.03250439 Z=0.80703882 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 21: X=0.40011979 Y=0.19691713 Z=0.36000691 MULT= 4 ISPLIT= 8 ATOM 21: X=0.59988021 Y=0.80308287 Z=0.11000691 ATOM 21: X=0.09988021 Y=0.69691713 Z=0.11000691 ATOM 21: X=0.90011979 Y=0.30308287 Z=0.36000691 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 22: X=0.40011979 Y=0.19691713 Z=0.86000692 MULT= 4 ISPLIT= 8 ATOM 22: X=0.59988021 Y=0.80308287 Z=0.61000692 ATOM 22: X=0.09988021 Y=0.69691713 Z=0.61000692 ATOM 22: X=0.90011979 Y=0.30308287 Z=0.86000692 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 23: X=0.59448275 Y=0.19447028 Z=0.37952207 MULT= 4 ISPLIT= 8 ATOM 23: X=0.40551725 Y=0.80552972 Z=0.12952206 ATOM 23: X=0.90551725 Y=0.69447028 Z=0.12952206 ATOM 23: X=0.09448275 Y=0.30552972 Z=0.37952207 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 24: X=0.59448275 Y=0.19447028 Z=0.87952206 MULT= 4 ISPLIT= 8 ATOM 24: X=0.40551725 Y=0.80552972 Z=0.62952206 ATOM 24: X=0.90551725 Y=0.69447028 Z=0.62952206 ATOM 24: X=0.09448275 Y=0.30552972 Z=0.87952206 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 25: X=0.11072421 Y=0.31215118 Z=0.22916565 MULT= 4 ISPLIT= 8 ATOM 25: X=0.88927579 Y=0.68784882 Z=0.47916566 ATOM 25: X=0.38927579 Y=0.81215118 Z=0.47916566 ATOM 25: X=0.61072421 Y=0.18784882 Z=0.22916565 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 26: X=0.11072421 Y=0.31215118 Z=0.72916565 MULT= 4 ISPLIT= 8 ATOM 26: X=0.88927579 Y=0.68784882 Z=0.97916566 ATOM 26: X=0.38927579 Y=0.81215118 Z=0.97916566 ATOM 26: X=0.61072421 Y=0.18784882 Z=0.72916565 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 27: X=0.11086398 Y=0.69527000 Z=0.25642582 MULT= 4 ISPLIT= 8 ATOM 27: X=0.88913602 Y=0.30473000 Z=0.00642582 ATOM 27: X=0.38913602 Y=0.19527000 Z=0.00642582 ATOM 27: X=0.61086398 Y=0.80473000 Z=0.25642582 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 28: X=0.11086398 Y=0.69527000 Z=0.75642582 MULT= 4 ISPLIT= 8 ATOM 28: X=0.88913602 Y=0.30473000 Z=0.50642582 ATOM 28: X=0.38913602 Y=0.19527000 Z=0.50642582 ATOM 28: X=0.61086398 Y=0.80473000 Z=0.75642582 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 29: X=0.25389482 Y=0.53752916 Z=0.18574264 MULT= 4 ISPLIT= 8 ATOM 29: X=0.74610518 Y=0.46247084 Z=0.43574264 ATOM 29: X=0.24610518 Y=0.03752916 Z=0.43574264 ATOM 29: X=0.75389482 Y=0.96247084 Z=0.18574264 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 30: X=0.25389482 Y=0.53752916 Z=0.68574264 MULT= 4 ISPLIT= 8 ATOM 30: X=0.74610518 Y=0.46247084 Z=0.93574264 ATOM 30: X=0.24610518 Y=0.03752916 Z=0.93574264 ATOM 30: X=0.75389482 Y=0.96247084 Z=0.68574264 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 31: X=0.25282089 Y=0.46438739 Z=0.30112852 MULT= 4 ISPLIT= 8 ATOM 31: X=0.74717911 Y=0.53561261 Z=0.05112852 ATOM 31: X=0.24717911 Y=0.96438739 Z=0.05112852 ATOM 31: X=0.75282089 Y=0.03561261 Z=0.30112852 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 32: X=0.25282089 Y=0.46438739 Z=0.80112852 MULT= 4 ISPLIT= 8 ATOM 32: X=0.74717911 Y=0.53561261 Z=0.55112852 ATOM 32: X=0.24717911 Y=0.96438739 Z=0.55112852 ATOM 32: X=0.75282089 Y=0.03561261 Z=0.80112852 O NPT= 781 R0=0.00010000 RMT= 1.4300 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS Please help me Best Regards,
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html