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,



-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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