Dear user, I am facing following error during the initializaiton of IRelast for tetragonal structure:
================================================================================================== ---->GMAX (default: automatically): For 2D-BZ meshes, better use TEMP and not TETRA in case.in2 (GAUSS,ROOT,TEMP,TEMPS,TETRA) ---->Type of Fermi calculation (default: TETRA): ---->Select mixing factor (default: 0.2, not changed): Number of Kpoint in SZTO.klist is : 576 ---->Number of k-points in full BZ (default: 576): ---->Spin-polarized calculation (default: no)(y/n): n ------------------------------------------------------------------------------ You can edit auto_init_lapw file and add more options for auto Initialization see initIR_lapw -h ------------------------------------------------------------------------------ Would you like to define RUN COMMAND here?(Y/n) n setupc program found. goto: Too many arguments. ================================================================================================== following is struct file below: Sr2ZrTiO6-T-MBJ B LATTICE,NONEQUIV.ATOMS: 5 87_I4/m MODE OF CALC=RELA unit=ang 10.806970 10.806970 15.281560 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.00005000 RMT= 1.99 Z: 22.000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Zr NPT= 781 R0=0.00001000 RMT= 1.99 Z: 40.000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.75000000 Z=0.00000000 -5: X=0.75000000 Y=0.25000000 Z=0.00000000 -5: X=0.25000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 16 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 ... so many lines... please help... KISHOR KUMAR/किशोर कुमार Department of Physics/भौतिक विज्ञान विभाग ________________________________
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