[Wien] 'ROTDEF' - no symmetry operation found.
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Aug 27 08:23:07 CEST 2015
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
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